Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-104437.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= 104439. 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 11-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73144 -1.77154 2.56772 F -3.54452 -1.01837 1.76453 F -7.01383 -1.0726 -1.3717 O -0.86066 0.23426 -1.29415 N -2.08487 2.03427 0.68892 N 1.53323 -1.04281 0.25051 N -1.79526 2.73085 -0.43358 N -3.45346 3.74085 0.70616 N 8.59602 1.03821 -1.64372 C -1.54478 -0.23156 -0.15858 C -0.89435 -1.58978 0.24906 C -1.38629 0.79781 0.98344 C -3.02923 -0.45621 -0.47735 C -0.79969 -2.53806 -0.94983 C 0.4668 -1.4213 0.87395 C -3.95778 -0.83913 0.48484 C -3.51421 -0.29274 -1.77365 C 2.63545 -0.99795 1.07842 C -5.29682 -1.05266 0.22028 C -4.85095 -0.49594 -2.09193 C -3.07864 2.65194 1.34722 C 2.38781 -1.35788 2.37165 C -5.72147 -0.87234 -1.08493 C 3.92796 -0.57199 0.51132 C -2.64312 3.74135 -0.37687 C 5.11422 -0.63966 1.2483 C 3.97338 -0.085 -0.79825 C 6.31464 -0.22618 0.69883 C 5.17041 0.33003 -1.35622 C 6.3494 0.2632 -0.60995 C 7.59275 0.69224 -1.18317 H -1.54959 -2.02921 1.00644 H -0.32458 1.01944 1.10252 H -1.78317 0.41176 1.92086 H -0.13234 -2.11726 -1.70109 H -1.78266 -2.69582 -1.39784 H -0.40595 -3.50632 -0.63299 H -1.01755 1.19465 -1.36581 H -2.80692 -0.00629 -2.54173 H -5.98145 -1.34827 1.0046 H -5.22188 -0.36758 -3.10138 H -3.48642 2.27799 2.27565 H 3.07266 -1.39703 3.20465 H -2.67166 4.50311 -1.14253 H 5.1068 -1.02734 2.26095 H 3.05248 -0.0383 -1.36646 H 7.23086 -0.28264 1.27524 H 5.19937 0.70859 -2.37159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7497 estimate D2E/DX2 ! ! R2 R(1,22) 1.7185 estimate D2E/DX2 ! ! R3 R(2,16) 1.3567 estimate D2E/DX2 ! ! R4 R(3,23) 1.3389 estimate D2E/DX2 ! ! R5 R(4,10) 1.4052 estimate D2E/DX2 ! ! R6 R(4,38) 0.9758 estimate D2E/DX2 ! ! R7 R(5,7) 1.3524 estimate D2E/DX2 ! ! R8 R(5,12) 1.4504 estimate D2E/DX2 ! ! R9 R(5,21) 1.3426 estimate D2E/DX2 ! ! R10 R(6,15) 1.292 estimate D2E/DX2 ! ! R11 R(6,18) 1.3792 estimate D2E/DX2 ! ! R12 R(7,25) 1.3203 estimate D2E/DX2 ! ! R13 R(8,21) 1.318 estimate D2E/DX2 ! ! R14 R(8,25) 1.3526 estimate D2E/DX2 ! ! R15 R(9,31) 1.1569 estimate D2E/DX2 ! ! R16 R(10,11) 1.5601 estimate D2E/DX2 ! ! R17 R(10,12) 1.5456 estimate D2E/DX2 ! ! R18 R(10,13) 1.5348 estimate D2E/DX2 ! ! R19 R(11,14) 1.5315 estimate D2E/DX2 ! ! R20 R(11,15) 1.5072 estimate D2E/DX2 ! ! R21 R(11,32) 1.0936 estimate D2E/DX2 ! ! R22 R(12,33) 1.0911 estimate D2E/DX2 ! ! R23 R(12,34) 1.0887 estimate D2E/DX2 ! ! R24 R(13,16) 1.3909 estimate D2E/DX2 ! ! R25 R(13,17) 1.3937 estimate D2E/DX2 ! ! R26 R(14,35) 1.0894 estimate D2E/DX2 ! ! R27 R(14,36) 1.0917 estimate D2E/DX2 ! ! R28 R(14,37) 1.0922 estimate D2E/DX2 ! ! R29 R(16,19) 1.3815 estimate D2E/DX2 ! ! R30 R(17,20) 1.3891 estimate D2E/DX2 ! ! R31 R(17,39) 1.0827 estimate D2E/DX2 ! ! R32 R(18,22) 1.365 estimate D2E/DX2 ! ! R33 R(18,24) 1.4743 estimate D2E/DX2 ! ! R34 R(19,23) 1.3843 estimate D2E/DX2 ! ! R35 R(19,40) 1.0822 estimate D2E/DX2 ! ! R36 R(20,23) 1.3833 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0808 estimate D2E/DX2 ! ! R39 R(22,43) 1.0791 estimate D2E/DX2 ! ! R40 R(24,26) 1.3982 estimate D2E/DX2 ! ! R41 R(24,27) 1.3979 estimate D2E/DX2 ! ! R42 R(25,44) 1.0804 estimate D2E/DX2 ! ! R43 R(26,28) 1.3834 estimate D2E/DX2 ! ! R44 R(26,45) 1.0844 estimate D2E/DX2 ! ! R45 R(27,29) 1.3844 estimate D2E/DX2 ! ! R46 R(27,46) 1.0831 estimate D2E/DX2 ! ! R47 R(28,30) 1.3977 estimate D2E/DX2 ! ! R48 R(28,47) 1.0839 estimate D2E/DX2 ! ! R49 R(29,30) 1.3969 estimate D2E/DX2 ! ! R50 R(29,48) 1.084 estimate D2E/DX2 ! ! R51 R(30,31) 1.4348 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2637 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.8993 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.2974 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.1785 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.479 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.3029 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.7701 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.6729 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.2643 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0508 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.5826 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1204 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2732 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4943 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.1172 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.8011 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3178 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.7522 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2911 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.3894 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.6134 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.5217 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.5513 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.4032 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.2637 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.4365 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8401 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.8356 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.3222 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7872 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7977 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1273 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9283 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7618 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.3925 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6353 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.0354 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.3186 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.0475 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.0945 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8579 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.0626 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6165 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3187 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5279 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.6267 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8439 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2408 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1034 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6558 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5946 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7221 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.6833 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6159 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7724 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.6113 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.2689 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.9914 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7388 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5915 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.487 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9214 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.8079 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.3056 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.8865 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.7601 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.7455 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.494 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8218 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2475 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9285 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6712 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6107 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.7181 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8768 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4425 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6803 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0074 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3527 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.6398 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.7353 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0231 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2415 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9139 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9711 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3604 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.2313 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2956 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.3872 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -159.6271 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -40.3907 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 81.3 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.9933 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.1903 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.2626 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 62.1346 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.5689 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 120.009 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.5938 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -2.2973 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.4579 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.7501 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -177.9639 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.2441 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3175 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.1318 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0821 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5118 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.1327 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9029 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.718 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.3971 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8372 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.6879 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 73.0469 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.5094 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.2347 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.4999 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.9438 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.2242 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.041 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.5972 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 67.771 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -51.6964 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.0805 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -174.7844 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.7483 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -54.6359 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -53.9733 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -173.4406 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 66.1753 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.0331 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5155 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 66.1175 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.3338 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.1971 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.3516 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.1276 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.2313 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.1433 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.3288 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.3122 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.4003 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.853 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.788 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1239 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 111.5742 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.6935 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -123.94 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.7922 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.2358 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.4965 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.3133 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7073 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7877 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2329 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6667 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.1937 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.181 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.292 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.9166 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1033 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1036 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8764 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0077 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.983 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4513 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.524 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1908 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4607 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7454 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0939 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -172.9594 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 7.1128 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.5022 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.4256 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9738 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0875 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0463 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9325 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9814 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1334 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0428 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8425 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5724 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.9696 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3557 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.1023 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.619 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.3161 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.311 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.754 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1605 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9143 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.3046 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4492 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0722 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8818 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9941 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0519 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0839 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9684 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6718 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2128 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1277 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.988 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.918 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0337 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 0.731444 -1.771541 2.567723 2 9 0 -3.544517 -1.018372 1.764532 3 9 0 -7.013831 -1.072602 -1.371700 4 8 0 -0.860661 0.234260 -1.294154 5 7 0 -2.084867 2.034274 0.688920 6 7 0 1.533228 -1.042811 0.250510 7 7 0 -1.795263 2.730851 -0.433580 8 7 0 -3.453455 3.740847 0.706158 9 7 0 8.596016 1.038208 -1.643717 10 6 0 -1.544783 -0.231564 -0.158580 11 6 0 -0.894351 -1.589778 0.249058 12 6 0 -1.386292 0.797805 0.983436 13 6 0 -3.029233 -0.456209 -0.477349 14 6 0 -0.799688 -2.538056 -0.949828 15 6 0 0.466802 -1.421304 0.873952 16 6 0 -3.957782 -0.839129 0.484836 17 6 0 -3.514206 -0.292740 -1.773645 18 6 0 2.635445 -0.997953 1.078420 19 6 0 -5.296823 -1.052663 0.220281 20 6 0 -4.850949 -0.495935 -2.091925 21 6 0 -3.078644 2.651943 1.347221 22 6 0 2.387810 -1.357875 2.371649 23 6 0 -5.721471 -0.872338 -1.084926 24 6 0 3.927961 -0.571987 0.511324 25 6 0 -2.643120 3.741347 -0.376874 26 6 0 5.114222 -0.639659 1.248299 27 6 0 3.973378 -0.085001 -0.798249 28 6 0 6.314637 -0.226178 0.698825 29 6 0 5.170411 0.330030 -1.356224 30 6 0 6.349399 0.263200 -0.609949 31 6 0 7.592751 0.692241 -1.183167 32 1 0 -1.549587 -2.029205 1.006439 33 1 0 -0.324577 1.019440 1.102524 34 1 0 -1.783166 0.411756 1.920857 35 1 0 -0.132335 -2.117256 -1.701092 36 1 0 -1.782658 -2.695817 -1.397838 37 1 0 -0.405947 -3.506317 -0.632992 38 1 0 -1.017551 1.194652 -1.365805 39 1 0 -2.806917 -0.006289 -2.541725 40 1 0 -5.981449 -1.348266 1.004598 41 1 0 -5.221876 -0.367577 -3.101376 42 1 0 -3.486421 2.277988 2.275653 43 1 0 3.072662 -1.397027 3.204650 44 1 0 -2.671663 4.503110 -1.142532 45 1 0 5.106797 -1.027340 2.260953 46 1 0 3.052484 -0.038299 -1.366456 47 1 0 7.230860 -0.282637 1.275239 48 1 0 5.199374 0.708593 -2.371593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415453 0.000000 3 F 8.717617 4.677075 0.000000 4 O 4.633803 4.257667 6.290898 0.000000 5 N 5.093696 3.550516 6.180091 2.944709 0.000000 6 N 2.558003 5.298713 8.699694 3.122115 4.769829 7 N 5.971901 4.684897 6.525318 2.801256 1.352441 8 N 7.166954 4.876332 6.337433 4.797914 2.187629 9 N 9.353203 12.776472 15.754264 9.497224 10.977914 10 C 3.871107 2.883810 5.664759 1.405184 2.478703 11 C 2.837685 3.105889 6.351564 2.389509 3.839865 12 C 3.687317 2.926866 6.380774 2.404431 1.450380 13 C 5.014504 2.368032 4.129991 2.417979 2.907665 14 C 3.912170 4.148647 6.398524 2.794282 5.024279 15 C 1.749732 4.128700 7.818211 3.033766 4.299566 16 C 5.215041 1.356664 3.583388 3.729494 3.435972 17 C 6.249790 3.611946 3.607925 2.747534 3.677259 18 C 2.538047 6.217966 9.955762 4.401160 5.623829 19 C 6.509015 2.335907 2.341563 4.860989 4.479449 20 C 7.382588 4.105115 2.351452 4.134250 4.667576 21 C 5.964361 3.723224 6.062216 4.212066 1.342560 22 C 1.718462 5.972969 10.123482 5.150298 5.860298 23 C 7.469305 3.588853 1.338857 4.989570 4.981949 24 C 3.985653 7.589975 11.113920 5.180800 6.555779 25 C 7.102835 5.296514 6.577758 4.039582 2.088459 26 C 4.714953 8.682378 12.415374 6.551872 7.699981 27 C 4.968332 7.997360 11.046400 4.869885 6.588272 28 C 6.087115 9.948177 13.514865 7.461157 8.698357 29 C 6.286365 9.354532 12.264721 6.032152 7.728268 30 C 6.767510 10.255250 13.451414 7.242509 8.715538 31 C 8.198593 11.647054 14.714022 8.466536 9.947967 32 H 2.776167 2.361405 6.035611 3.300094 4.110864 33 H 3.324389 3.867680 7.432667 2.578364 2.073542 34 H 3.392416 2.274217 6.356422 3.349450 2.059431 35 H 4.369029 4.986089 6.968127 2.495132 5.172982 36 H 4.785464 3.989806 5.477288 3.073464 5.178769 37 H 3.814142 4.667827 7.080451 3.825679 5.938381 38 H 5.227803 4.591518 6.410604 0.975757 2.462930 39 H 6.460849 4.484664 4.494898 2.324265 3.888743 40 H 6.905466 2.573901 2.605493 5.831905 5.169582 41 H 8.339773 5.187883 2.588425 4.759039 5.475039 42 H 5.854432 3.336257 6.080482 4.880058 2.131073 43 H 2.455043 6.782653 11.080865 6.194462 6.686017 44 H 8.044773 6.300767 7.070750 4.639590 3.129488 45 H 4.448782 8.665550 12.653373 7.059814 7.972754 46 H 4.885603 7.367771 10.119314 3.923292 5.908680 47 H 6.791889 10.811543 14.510050 8.505391 9.617412 48 H 7.107060 9.825760 12.382844 6.173321 8.011513 6 7 8 9 10 6 N 0.000000 7 N 5.078125 0.000000 8 N 6.925172 2.251376 0.000000 9 N 7.602744 10.597554 12.570438 0.000000 10 C 3.209303 2.985677 4.491197 10.327331 0.000000 11 C 2.488436 4.466035 5.930726 10.027760 1.560120 12 C 3.528264 2.431431 3.607152 10.325028 1.545613 13 C 4.657245 3.417887 4.381316 11.778799 1.534819 14 C 3.019779 5.386934 7.014941 10.077222 2.549734 15 C 1.291976 4.905810 6.484163 8.858441 2.555010 16 C 5.499781 4.273726 4.612972 12.870625 2.570152 17 C 5.489663 3.727283 4.735286 12.183833 2.547706 18 C 1.379250 5.985090 7.724604 6.861806 4.426266 19 C 6.830125 5.196483 5.158665 14.172410 3.859474 20 C 6.822301 4.743361 5.266173 13.541616 3.839069 21 C 6.010270 2.196485 1.318013 12.159257 3.596495 22 C 2.308421 6.487302 7.930397 7.772143 4.809982 23 C 7.378557 5.368643 5.443653 14.455202 4.325902 24 C 2.454475 6.675094 8.551245 5.387733 5.524091 25 C 6.381509 1.320295 1.352628 11.628845 4.127713 26 C 3.739202 7.869564 9.637834 4.827202 6.818225 27 C 2.823407 6.429559 8.488710 4.831687 5.557046 28 C 4.871319 8.706138 10.542911 3.505833 7.906052 29 C 4.206588 7.425350 9.500429 3.509834 6.844236 30 C 5.063749 8.512105 10.484375 2.591641 7.922540 31 C 6.464028 9.636006 11.613880 1.156867 9.241089 32 H 3.323876 4.979171 6.083451 10.925457 2.142150 33 H 2.903489 2.729736 4.165698 9.333765 2.155063 34 H 3.988019 3.304803 3.917679 10.992090 2.189691 35 H 2.781597 5.279778 7.151368 9.281398 2.816059 36 H 4.055192 5.511686 6.974884 11.032691 2.768553 37 H 3.257275 6.393139 7.975087 10.134575 3.499432 38 H 3.758349 1.958006 4.087758 9.618855 1.941509 39 H 5.263821 3.599952 5.000778 11.485829 2.706125 40 H 7.558593 6.019278 5.690245 15.007042 4.720594 41 H 7.571163 5.334704 5.873991 13.965498 4.711641 42 H 6.350259 3.225685 2.145777 12.762594 3.999162 43 H 3.349966 7.346617 8.673547 7.742382 5.830130 44 H 7.097811 2.100379 2.147067 11.799039 4.965396 45 H 4.100307 8.308005 9.921235 5.629173 7.122564 46 H 2.435521 5.660309 7.804160 5.653891 4.757224 47 H 5.838745 9.668095 11.430961 3.482612 8.892151 48 H 4.835645 7.534611 9.671534 3.489359 7.159956 11 12 13 14 15 11 C 0.000000 12 C 2.545952 0.000000 13 C 2.523959 2.530948 0.000000 14 C 1.531509 3.899946 3.086777 0.000000 15 C 1.507187 2.893162 3.870360 2.485419 0.000000 16 C 3.162859 3.088805 1.390910 3.862405 4.479652 17 C 3.554895 3.649493 1.393666 3.617834 4.912418 18 C 3.673902 4.405467 5.899363 4.276195 2.219019 19 C 4.435209 4.393050 2.446305 4.878501 5.812276 20 C 4.725607 4.809933 2.434560 4.678393 6.158832 21 C 4.895845 2.536577 3.604456 6.116058 5.420841 22 C 3.915578 4.562668 6.186610 4.752387 2.436676 23 C 5.059182 5.085398 2.791139 5.197770 6.514084 24 C 4.935522 5.508222 7.028046 5.324571 3.582242 25 C 5.645430 3.477715 4.216474 6.569431 6.155416 26 C 6.164751 6.662818 8.326306 6.588627 4.727538 27 C 5.201537 5.716626 7.019782 5.368670 4.108289 28 C 7.350592 7.773921 9.420414 7.660056 5.971279 29 C 6.560787 6.977333 8.284006 6.635748 5.492248 30 C 7.526177 7.916160 9.407118 7.685831 6.296385 31 C 8.904481 9.237344 10.707178 8.995682 7.712196 32 H 1.093644 2.831816 2.620171 2.155982 2.110195 33 H 2.803759 1.091120 3.462471 4.134448 2.575996 34 H 2.755185 1.088715 2.838563 4.231956 3.085203 35 H 2.159163 4.156523 3.556493 1.089417 2.733892 36 H 2.173632 4.246524 2.723434 1.091710 3.441727 37 H 2.165565 4.700998 4.026042 1.092221 2.716588 38 H 3.221182 2.410890 2.749829 3.762128 3.750072 39 H 3.735481 3.884778 2.124500 3.601798 4.938254 40 H 5.148566 5.071640 3.421624 5.664453 6.449988 41 H 5.607732 5.723243 3.420681 5.375489 7.019589 42 H 5.077945 2.875988 3.906901 6.388782 5.592629 43 H 4.950744 5.443652 7.188559 5.792817 3.496176 44 H 6.497588 4.461077 5.016490 7.288309 7.001061 45 H 6.354356 6.864649 8.603457 6.890424 4.858861 46 H 4.538114 5.091541 6.160555 4.611030 3.690241 47 H 8.293414 8.689523 10.410149 8.632933 6.870959 48 H 7.020243 7.391561 8.523784 6.967847 6.121051 16 17 18 19 20 16 C 0.000000 17 C 2.365594 0.000000 18 C 6.621798 6.815410 0.000000 19 C 1.381527 2.780458 7.978739 0.000000 20 C 2.748677 1.389054 8.145502 2.419720 0.000000 21 C 3.701915 4.312850 6.785632 4.462557 4.987778 22 C 6.640459 7.290526 1.365030 7.985933 8.547869 23 C 2.361325 2.383755 8.633301 1.384344 1.383306 24 C 7.890311 7.790052 1.474328 9.241883 9.157071 25 C 4.842689 4.357019 7.241691 5.511920 5.076462 26 C 9.106257 9.148894 2.510293 10.469826 10.511060 27 C 8.069592 7.553706 2.478998 9.376055 8.928114 28 C 10.292915 10.135270 3.778384 11.650669 11.512227 29 C 9.385113 8.716918 3.757271 10.675214 10.082219 30 C 10.423611 9.947561 4.270193 11.749692 11.323442 31 C 11.770393 11.166170 5.704946 13.082640 12.533287 32 H 2.736376 3.821506 4.310818 3.951387 4.780143 33 H 4.127468 4.490868 3.582204 5.458497 5.743597 34 H 2.890644 4.140309 4.713926 4.169205 5.132019 35 H 4.587585 3.843329 4.079109 5.612216 5.004673 36 H 3.423874 2.985677 5.341744 4.203287 3.838704 37 H 4.580280 4.614048 4.297777 5.537974 5.563176 38 H 4.025680 2.934613 4.911836 5.087068 4.252091 39 H 3.343379 1.082709 6.611214 3.863057 2.149451 40 H 2.150489 3.862649 8.624328 1.082242 3.404843 41 H 3.831607 2.164395 8.922195 3.392398 1.083076 42 H 3.625690 4.796481 7.045736 4.312232 5.350918 43 H 7.558821 8.330048 2.207096 8.892318 9.573363 44 H 5.730789 4.910026 7.959882 6.294072 5.535439 45 H 9.238864 9.546691 2.739859 10.601900 10.880563 46 H 7.294686 6.584221 2.659375 8.559065 7.949842 47 H 11.230322 11.169254 4.654917 12.595583 12.544058 48 H 9.716385 8.791285 4.624783 10.953994 10.126110 21 22 23 24 25 21 C 0.000000 22 C 6.856399 0.000000 23 C 5.031941 8.828595 0.000000 24 C 7.757897 2.539782 9.785181 0.000000 25 C 2.085422 7.672464 5.591393 7.910300 0.000000 26 C 8.829920 3.034975 11.086493 1.398187 9.055979 27 C 7.862882 3.765964 9.730991 1.397927 7.654838 28 C 9.845696 4.415773 12.184711 2.418876 9.855952 29 C 8.985923 4.948629 10.961404 2.417654 8.581811 30 C 9.920917 5.216512 12.133464 2.796096 9.644544 31 C 11.141004 6.628054 13.406195 4.230870 10.710752 32 H 4.936324 4.221087 4.807990 5.689653 6.033957 33 H 3.210892 3.823526 6.122926 4.578890 3.869501 34 H 2.650615 4.553224 5.117995 5.964185 4.135851 35 H 6.381082 4.849228 5.759160 4.875310 6.510056 36 H 6.149265 5.778575 4.351694 6.384882 6.574180 37 H 6.999194 4.631279 5.949528 5.357472 7.589412 38 H 3.705713 5.663960 5.145698 5.576981 3.179012 39 H 4.718467 7.276896 3.371488 7.416179 4.331072 40 H 4.954325 8.480178 2.158751 9.952002 6.241560 41 H 5.788001 9.425604 2.137861 9.839355 5.563825 42 H 1.080792 6.909074 5.119911 8.136847 3.144595 43 H 7.594917 1.079095 9.798599 2.943847 8.479408 44 H 3.129109 8.502875 6.180622 8.488044 1.080430 45 H 9.020725 2.741240 11.334475 2.158287 9.474161 46 H 7.224415 4.019515 8.818002 2.139472 6.906873 47 H 10.719273 5.080687 13.178809 3.402416 10.789690 48 H 9.280720 5.888423 11.109442 3.401115 8.641829 26 27 28 29 30 26 C 0.000000 27 C 2.407806 0.000000 28 C 1.383432 2.782563 0.000000 29 C 2.779747 1.384368 2.416991 0.000000 30 C 2.407053 2.408771 1.397708 1.396927 0.000000 31 C 3.718749 3.721845 2.453357 2.455377 1.434775 32 H 6.811438 6.126987 8.074129 7.503768 8.382232 33 H 5.688092 4.827540 6.767104 6.059342 6.931552 34 H 7.009406 6.385774 8.214301 7.687534 8.518548 35 H 6.197464 4.669268 7.134369 5.850407 6.990711 36 H 7.667906 6.348844 8.721313 7.583050 8.689471 37 H 6.498404 5.559784 7.596005 6.807084 7.735922 38 H 6.913529 5.183532 7.748705 6.248083 7.463972 39 H 8.803970 7.001307 9.682575 8.071944 9.361758 40 H 11.120946 10.195326 12.350964 11.521898 12.540072 41 H 11.217336 9.483509 12.147125 10.560864 11.853248 42 H 9.139977 8.407211 10.238065 9.587795 10.446503 43 H 2.927265 4.307656 4.261508 5.308940 5.295708 44 H 9.632453 8.082442 10.320385 8.885853 9.981986 45 H 1.084352 3.395785 2.130958 3.863997 3.384026 46 H 3.383688 1.083091 3.865531 2.149741 3.396005 47 H 2.146706 3.866471 1.083930 3.397854 2.151475 48 H 3.863761 2.146688 3.397804 1.084031 2.150424 31 32 33 34 35 31 C 0.000000 32 H 9.786878 0.000000 33 H 8.247153 3.286962 0.000000 34 H 9.880357 2.617061 1.779447 0.000000 35 H 8.236411 3.057300 4.211423 4.715894 0.000000 36 H 9.971124 2.505841 4.709665 4.546509 1.774898 37 H 9.050401 2.485459 4.847795 4.875466 1.773469 38 H 8.626881 4.037804 2.569739 3.464281 3.444526 39 H 10.511266 4.273469 4.527105 4.597550 3.509449 40 H 13.899960 4.483869 6.133174 4.643575 6.490319 41 H 13.000669 5.755072 6.601525 6.136360 5.561079 42 H 11.714354 4.890209 3.599643 2.551427 6.810475 43 H 6.636956 5.157225 4.668991 5.338435 5.903985 44 H 10.949090 6.967659 4.762882 5.187770 7.112624 45 H 4.582454 6.847261 5.918707 7.046861 6.658395 46 H 4.602316 5.547377 4.314999 5.864511 3.817999 47 H 2.669291 8.956506 7.668759 9.063756 8.151136 48 H 2.672242 8.028394 6.533005 8.201774 6.071418 36 37 38 39 40 36 H 0.000000 37 H 1.771224 0.000000 38 H 3.965118 4.796893 0.000000 39 H 3.096957 4.653828 2.454970 0.000000 40 H 5.021697 6.198799 6.060159 4.945196 0.000000 41 H 4.488982 6.256020 4.809274 2.505148 4.289257 42 H 6.413742 7.169918 4.530911 5.374642 4.581535 43 H 6.814975 5.592613 6.658506 8.338131 9.317700 44 H 7.258103 8.339306 3.705649 4.723422 7.057156 45 H 7.977165 6.701536 7.456424 9.313170 11.163809 46 H 5.517426 4.952359 4.252688 5.976191 9.431323 47 H 9.706301 8.506132 8.785999 10.742558 13.257976 48 H 7.828600 7.225498 6.316488 8.039944 11.859179 41 42 43 44 45 41 H 0.000000 42 H 6.238851 0.000000 43 H 10.470200 7.575641 0.000000 44 H 5.836459 4.159205 9.311653 0.000000 45 H 11.656386 9.206998 2.272650 10.132819 0.000000 46 H 8.460698 7.835013 4.768811 7.310294 4.284449 47 H 13.199720 11.064255 4.717531 11.260948 2.457205 48 H 10.502056 9.975116 6.328588 8.823955 4.947981 46 47 48 46 H 0.000000 47 H 4.949452 0.000000 48 H 2.485414 4.290554 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2750575 0.0631035 0.0598979 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.0604356008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3481 3058. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1446 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76694065 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00035 -24.80490 -24.79155 -19.22410 -14.51257 Alpha occ. eigenvalues -- -14.44987 -14.41776 -14.41030 -14.40959 -10.36742 Alpha occ. eigenvalues -- -10.36338 -10.35015 -10.34172 -10.34140 -10.32204 Alpha occ. eigenvalues -- -10.32199 -10.31394 -10.31020 -10.30581 -10.30525 Alpha occ. eigenvalues -- -10.29585 -10.29347 -10.28981 -10.28784 -10.28641 Alpha occ. eigenvalues -- -10.28458 -10.28444 -10.28327 -10.27808 -10.27658 Alpha occ. eigenvalues -- -10.25394 -8.06285 -6.02768 -6.02386 -6.02093 Alpha occ. eigenvalues -- -1.32115 -1.31311 -1.18420 -1.12078 -1.06642 Alpha occ. eigenvalues -- -1.00247 -0.99244 -0.96864 -0.96422 -0.94122 Alpha occ. eigenvalues -- -0.91263 -0.89553 -0.88308 -0.85766 -0.85067 Alpha occ. eigenvalues -- -0.84882 -0.83050 -0.81243 -0.75488 -0.73593 Alpha occ. eigenvalues -- -0.71999 -0.71920 -0.71786 -0.70503 -0.68620 Alpha occ. eigenvalues -- -0.67966 -0.66628 -0.64313 -0.63553 -0.62503 Alpha occ. eigenvalues -- -0.61814 -0.61367 -0.59671 -0.59258 -0.57439 Alpha occ. eigenvalues -- -0.56929 -0.56256 -0.55310 -0.54798 -0.54298 Alpha occ. eigenvalues -- -0.53821 -0.53142 -0.52456 -0.52012 -0.51464 Alpha occ. eigenvalues -- -0.51063 -0.50701 -0.50492 -0.50060 -0.49630 Alpha occ. eigenvalues -- -0.48552 -0.47327 -0.47087 -0.46285 -0.45795 Alpha occ. eigenvalues -- -0.44678 -0.44130 -0.43875 -0.43311 -0.43222 Alpha occ. eigenvalues -- -0.42959 -0.42861 -0.42419 -0.41719 -0.41417 Alpha occ. eigenvalues -- -0.39664 -0.39152 -0.36767 -0.35904 -0.35781 Alpha occ. eigenvalues -- -0.35550 -0.34384 -0.33849 -0.33493 -0.32732 Alpha occ. eigenvalues -- -0.32375 -0.30765 -0.28290 Alpha virt. eigenvalues -- -0.02082 0.01546 0.02738 0.03241 0.03905 Alpha virt. eigenvalues -- 0.04578 0.05598 0.09110 0.09353 0.09682 Alpha virt. eigenvalues -- 0.12536 0.13020 0.14177 0.15110 0.16259 Alpha virt. eigenvalues -- 0.16432 0.16772 0.17488 0.18223 0.18973 Alpha virt. eigenvalues -- 0.19353 0.19388 0.19488 0.20179 0.21257 Alpha virt. eigenvalues -- 0.21550 0.21621 0.22193 0.23067 0.23468 Alpha virt. eigenvalues -- 0.24280 0.24393 0.25018 0.25621 0.25945 Alpha virt. eigenvalues -- 0.26274 0.26929 0.27557 0.28570 0.29640 Alpha virt. eigenvalues -- 0.30072 0.30633 0.31060 0.32090 0.32892 Alpha virt. eigenvalues -- 0.34132 0.34924 0.35455 0.35595 0.37225 Alpha virt. eigenvalues -- 0.38082 0.38370 0.39534 0.40458 0.41585 Alpha virt. eigenvalues -- 0.42403 0.43225 0.43771 0.45769 0.46006 Alpha virt. eigenvalues -- 0.48356 0.49092 0.49789 0.50253 0.53318 Alpha virt. eigenvalues -- 0.53949 0.54896 0.55189 0.55881 0.56829 Alpha virt. eigenvalues -- 0.57112 0.57234 0.57663 0.58182 0.59283 Alpha virt. eigenvalues -- 0.59431 0.59686 0.60014 0.60397 0.61636 Alpha virt. eigenvalues -- 0.61775 0.62318 0.62382 0.63303 0.63670 Alpha virt. eigenvalues -- 0.63706 0.63836 0.64441 0.65047 0.65723 Alpha virt. eigenvalues -- 0.65889 0.66064 0.66822 0.67557 0.67651 Alpha virt. eigenvalues -- 0.68682 0.70070 0.70386 0.70570 0.70721 Alpha virt. eigenvalues -- 0.71441 0.71746 0.72035 0.72272 0.73021 Alpha virt. eigenvalues -- 0.73710 0.75131 0.76226 0.76452 0.77594 Alpha virt. eigenvalues -- 0.78468 0.78781 0.79697 0.79821 0.80761 Alpha virt. eigenvalues -- 0.81904 0.82666 0.83367 0.83658 0.84027 Alpha virt. eigenvalues -- 0.84204 0.84935 0.85015 0.85713 0.86201 Alpha virt. eigenvalues -- 0.86886 0.87533 0.87592 0.87880 0.88309 Alpha virt. eigenvalues -- 0.88751 0.89535 0.90082 0.90783 0.91292 Alpha virt. eigenvalues -- 0.91940 0.92674 0.92954 0.93418 0.93599 Alpha virt. eigenvalues -- 0.94199 0.94700 0.95355 0.95751 0.96767 Alpha virt. eigenvalues -- 0.97915 0.99013 0.99553 1.00113 1.00799 Alpha virt. eigenvalues -- 1.00953 1.01493 1.02926 1.03715 1.04031 Alpha virt. eigenvalues -- 1.04780 1.05379 1.05981 1.07233 1.08216 Alpha virt. eigenvalues -- 1.09083 1.10642 1.10843 1.12712 1.14421 Alpha virt. eigenvalues -- 1.16121 1.17552 1.18432 1.19165 1.19765 Alpha virt. eigenvalues -- 1.20880 1.21293 1.22329 1.22842 1.23590 Alpha virt. eigenvalues -- 1.24542 1.25256 1.26986 1.27529 1.28372 Alpha virt. eigenvalues -- 1.28852 1.29542 1.31489 1.32134 1.33392 Alpha virt. eigenvalues -- 1.34109 1.34305 1.36141 1.36803 1.38505 Alpha virt. eigenvalues -- 1.38816 1.39887 1.40807 1.41611 1.42271 Alpha virt. eigenvalues -- 1.42492 1.43561 1.43745 1.44186 1.44675 Alpha virt. eigenvalues -- 1.45204 1.45301 1.45872 1.46949 1.47492 Alpha virt. eigenvalues -- 1.48725 1.49684 1.50130 1.50695 1.51503 Alpha virt. eigenvalues -- 1.52535 1.53993 1.54506 1.55476 1.56604 Alpha virt. eigenvalues -- 1.57728 1.58185 1.59657 1.59832 1.61731 Alpha virt. eigenvalues -- 1.62964 1.64608 1.66194 1.68851 1.69733 Alpha virt. eigenvalues -- 1.71116 1.72262 1.74195 1.74912 1.76751 Alpha virt. eigenvalues -- 1.78499 1.79577 1.81097 1.82226 1.82416 Alpha virt. eigenvalues -- 1.82996 1.83460 1.84695 1.84861 1.86346 Alpha virt. eigenvalues -- 1.87063 1.87239 1.87681 1.88359 1.88499 Alpha virt. eigenvalues -- 1.88799 1.89734 1.91653 1.92178 1.92729 Alpha virt. eigenvalues -- 1.93847 1.94804 1.95545 1.96451 1.97928 Alpha virt. eigenvalues -- 1.98320 1.98939 1.99086 2.00151 2.00605 Alpha virt. eigenvalues -- 2.00922 2.01381 2.01755 2.02542 2.03347 Alpha virt. eigenvalues -- 2.04340 2.04546 2.04809 2.05088 2.06664 Alpha virt. eigenvalues -- 2.07375 2.07803 2.09239 2.10374 2.11903 Alpha virt. eigenvalues -- 2.12308 2.13041 2.13443 2.14182 2.15088 Alpha virt. eigenvalues -- 2.15593 2.16617 2.17397 2.18021 2.18802 Alpha virt. eigenvalues -- 2.19210 2.19807 2.21321 2.22264 2.22983 Alpha virt. eigenvalues -- 2.23976 2.24931 2.26786 2.28078 2.29191 Alpha virt. eigenvalues -- 2.29869 2.30806 2.31450 2.32205 2.32807 Alpha virt. eigenvalues -- 2.34000 2.34347 2.34630 2.35137 2.36942 Alpha virt. eigenvalues -- 2.37015 2.37930 2.37965 2.39177 2.39909 Alpha virt. eigenvalues -- 2.41654 2.42189 2.42593 2.43948 2.44604 Alpha virt. eigenvalues -- 2.45432 2.46806 2.47068 2.47936 2.48272 Alpha virt. eigenvalues -- 2.48987 2.50984 2.52136 2.52592 2.53541 Alpha virt. eigenvalues -- 2.54622 2.55663 2.55806 2.56728 2.56972 Alpha virt. eigenvalues -- 2.57782 2.59353 2.60493 2.60808 2.62511 Alpha virt. eigenvalues -- 2.63585 2.64018 2.64767 2.65246 2.65551 Alpha virt. eigenvalues -- 2.65829 2.66702 2.67224 2.68144 2.68689 Alpha virt. eigenvalues -- 2.68884 2.70946 2.72574 2.73107 2.73401 Alpha virt. eigenvalues -- 2.74483 2.75399 2.75748 2.76702 2.76762 Alpha virt. eigenvalues -- 2.78927 2.79704 2.82063 2.82625 2.83364 Alpha virt. eigenvalues -- 2.84027 2.85390 2.86434 2.87309 2.89671 Alpha virt. eigenvalues -- 2.90258 2.91633 2.91722 2.93696 2.95989 Alpha virt. eigenvalues -- 2.96703 2.98576 2.98624 3.00634 3.01786 Alpha virt. eigenvalues -- 3.03427 3.05246 3.08468 3.11400 3.11953 Alpha virt. eigenvalues -- 3.13336 3.13784 3.15717 3.17310 3.19215 Alpha virt. eigenvalues -- 3.20724 3.25442 3.26098 3.26915 3.27154 Alpha virt. eigenvalues -- 3.30886 3.32316 3.33836 3.37308 3.38595 Alpha virt. eigenvalues -- 3.43027 3.43352 3.45892 3.47708 3.52399 Alpha virt. eigenvalues -- 3.53689 3.54421 3.54938 3.56694 3.59224 Alpha virt. eigenvalues -- 3.60942 3.62709 3.63863 3.85087 3.85925 Alpha virt. eigenvalues -- 3.91566 4.02042 4.08712 4.11932 4.13285 Alpha virt. eigenvalues -- 4.14409 4.15512 4.19919 4.20246 4.21193 Alpha virt. eigenvalues -- 4.23168 4.25189 4.28093 4.34173 4.37798 Alpha virt. eigenvalues -- 4.41640 4.42859 4.47103 4.48715 4.48983 Alpha virt. eigenvalues -- 4.49921 4.54103 4.58766 4.64932 4.69798 Alpha virt. eigenvalues -- 4.70329 4.82019 4.92405 4.97788 5.37033 Alpha virt. eigenvalues -- 5.75016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.392772 -0.000075 -0.000000 -0.000002 0.000033 -0.086689 2 F -0.000075 9.098759 -0.000001 0.000016 -0.000606 -0.000001 3 F -0.000000 -0.000001 9.066083 0.000000 -0.000000 -0.000000 4 O -0.000002 0.000016 0.000000 8.211732 -0.005459 0.003463 5 N 0.000033 -0.000606 -0.000000 -0.005459 6.700631 0.000017 6 N -0.086689 -0.000001 -0.000000 0.003463 0.000017 6.850058 7 N -0.000001 -0.000004 -0.000000 -0.018150 0.272383 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000015 -0.076061 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002110 0.001455 0.000000 0.230453 -0.036964 -0.002904 11 C -0.060723 -0.006847 -0.000000 -0.061990 0.003553 -0.061889 12 C 0.002586 -0.004314 -0.000000 -0.042168 0.242534 -0.004211 13 C -0.000166 -0.060895 0.000022 -0.054908 -0.008265 0.000071 14 C 0.002897 0.000102 -0.000000 -0.004092 -0.000077 -0.006735 15 C 0.302482 -0.000024 0.000000 -0.003768 0.000337 0.462505 16 C -0.000078 0.279498 0.003405 0.003197 -0.000301 -0.000001 17 C 0.000004 0.002905 0.003156 -0.007141 0.000893 0.000001 18 C -0.076972 -0.000000 -0.000000 0.000316 -0.000005 0.429849 19 C -0.000001 -0.039130 -0.039814 -0.000051 -0.000029 0.000000 20 C -0.000000 -0.000010 -0.043202 0.001005 0.000001 0.000000 21 C -0.000002 0.000100 0.000000 -0.000214 0.394597 -0.000000 22 C 0.312381 0.000000 0.000000 -0.000011 -0.000001 -0.111401 23 C -0.000000 0.002469 0.302641 -0.000014 0.000013 0.000000 24 C 0.003978 -0.000000 -0.000000 0.000018 -0.000000 -0.065426 25 C 0.000000 -0.000000 0.000000 0.000232 -0.109032 -0.000000 26 C 0.000259 0.000000 0.000000 0.000000 0.000000 0.005125 27 C 0.000151 -0.000000 0.000000 -0.000088 0.000000 -0.009631 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000111 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000861 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001405 0.014220 0.000000 0.003326 -0.000008 0.004046 33 H -0.001528 0.000176 0.000000 -0.000742 -0.036661 0.002705 34 H 0.001660 0.013680 0.000000 0.003583 -0.033822 0.000186 35 H 0.000248 -0.000002 -0.000000 0.007995 -0.000002 0.007283 36 H -0.000187 0.000006 0.000000 -0.000436 -0.000001 0.000297 37 H 0.001194 -0.000000 0.000000 0.000247 0.000001 -0.000425 38 H 0.000011 0.000001 0.000000 0.289926 -0.008234 0.000023 39 H 0.000000 -0.000019 -0.000020 0.021390 0.000055 -0.000000 40 H 0.000000 -0.000572 -0.001858 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001191 0.000003 -0.000001 0.000000 42 H -0.000000 0.000467 0.000000 0.000001 -0.044877 -0.000000 43 H -0.030739 0.000000 -0.000000 -0.000000 0.000000 0.004402 44 H 0.000000 -0.000000 0.000000 0.000004 0.005088 -0.000000 45 H -0.000009 0.000000 0.000000 0.000000 -0.000000 -0.000005 46 H 0.000137 -0.000000 -0.000000 0.000391 -0.000000 0.017796 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002110 -0.060723 0.002586 2 F -0.000004 0.000003 0.000000 0.001455 -0.006847 -0.004314 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018150 -0.000015 -0.000000 0.230453 -0.061990 -0.042168 5 N 0.272383 -0.076061 0.000000 -0.036964 0.003553 0.242534 6 N 0.000003 0.000000 -0.000000 -0.002904 -0.061889 -0.004211 7 N 6.795468 -0.062179 -0.000000 0.000075 0.000008 -0.055442 8 N -0.062179 6.683943 0.000000 -0.000155 0.000001 0.005045 9 N -0.000000 0.000000 6.637412 -0.000000 0.000000 0.000000 10 C 0.000075 -0.000155 -0.000000 4.899602 0.355192 0.339886 11 C 0.000008 0.000001 0.000000 0.355192 5.082245 -0.049419 12 C -0.055442 0.005045 0.000000 0.339886 -0.049419 5.006988 13 C -0.001102 -0.000388 -0.000000 0.275008 -0.063351 -0.063169 14 C -0.000001 -0.000000 -0.000000 -0.039402 0.364068 0.005015 15 C -0.000017 -0.000000 0.000000 -0.035351 0.320021 -0.008455 16 C -0.000012 -0.000065 0.000000 -0.052375 -0.000241 -0.005412 17 C 0.000691 -0.000078 -0.000000 -0.040833 -0.003432 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-0.000000 0.000000 0.000171 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 -0.000035 -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 -0.000123 -0.000000 -0.000000 0.000000 0.000000 43 H 0.516196 -0.000000 0.001929 -0.000010 -0.000001 0.000000 44 H -0.000000 0.539727 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001929 -0.000000 0.596217 -0.000142 -0.004985 0.000016 46 H -0.000010 -0.000000 -0.000142 0.553317 0.000014 -0.004699 47 H -0.000001 0.000000 -0.004985 0.000014 0.569604 -0.000147 48 H 0.000000 0.000000 0.000016 -0.004699 -0.000147 0.568443 Mulliken charges: 1 1 S 0.239877 2 F -0.301357 3 F -0.289221 4 O -0.578052 5 N -0.259733 6 N -0.439247 7 N -0.314259 8 N -0.468454 9 N -0.470416 10 C 0.249063 11 C -0.099637 12 C -0.074319 13 C 0.020392 14 C -0.309983 15 C 0.058368 16 C 0.310434 17 C -0.124066 18 C 0.251646 19 C -0.195103 20 C -0.145006 21 C 0.273872 22 C -0.342517 23 C 0.352470 24 C 0.090645 25 C 0.223928 26 C -0.132802 27 C -0.124692 28 C -0.094243 29 C -0.088669 30 C 0.087951 31 C 0.222064 32 H 0.117614 33 H 0.165698 34 H 0.144830 35 H 0.147529 36 H 0.113684 37 H 0.111649 38 H 0.336160 39 H 0.128676 40 H 0.134173 41 H 0.122858 42 H 0.154704 43 H 0.154764 44 H 0.136840 45 H 0.107227 46 H 0.137749 47 H 0.127984 48 H 0.128925 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.239877 2 F -0.301357 3 F -0.289221 4 O -0.241892 5 N -0.259733 6 N -0.439247 7 N -0.314259 8 N -0.468454 9 N -0.470416 10 C 0.249063 11 C 0.017977 12 C 0.236209 13 C 0.020392 14 C 0.062879 15 C 0.058368 16 C 0.310434 17 C 0.004611 18 C 0.251646 19 C -0.060930 20 C -0.022148 21 C 0.428576 22 C -0.187753 23 C 0.352470 24 C 0.090645 25 C 0.360768 26 C -0.025575 27 C 0.013058 28 C 0.033742 29 C 0.040256 30 C 0.087951 31 C 0.222064 Electronic spatial extent (au): = 17300.3069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5514 Y= -2.8365 Z= 4.2330 Tot= 6.8322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.7182 YY= -190.1306 ZZ= -168.9537 XY= -5.4268 XZ= 23.1992 YZ= -5.0909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7840 YY= 10.8035 ZZ= 31.9805 XY= -5.4268 XZ= 23.1992 YZ= -5.0909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -541.5286 YYY= 14.2065 ZZZ= -45.6324 XYY= 11.3386 XXY= -132.9906 XXZ= 194.7376 XZZ= -27.0049 YZZ= 16.4823 YYZ= -37.5538 XYZ= 22.2335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24682.7075 YYYY= -3018.1460 ZZZZ= -1957.1043 XXXY= -716.3892 XXXZ= 1443.2097 YYYX= 331.3151 YYYZ= 64.9678 ZZZX= 10.5086 ZZZY= 168.9411 XXYY= -3853.8736 XXZZ= -3359.7890 YYZZ= -818.6056 XXYZ= 99.1693 YYXZ= 51.8741 ZZXY= -42.7158 N-N= 3.098060435601D+03 E-N=-1.039661720287D+04 KE= 1.781635190025D+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 0.000455296 0.000218028 -0.000552449 2 9 -0.000123374 -0.000056826 -0.000541583 3 9 -0.001082089 -0.000145471 -0.000272741 4 8 0.000653641 0.000550898 -0.000815942 5 7 -0.000890832 0.000525953 0.000495559 6 7 0.000302834 0.000149007 -0.000670193 7 7 -0.000328376 0.000598939 0.000110646 8 7 -0.000130109 0.000576128 -0.000487536 9 7 0.000442582 0.000156323 -0.000204330 10 6 -0.000630688 -0.000342782 0.000965493 11 6 -0.000204286 0.000000312 0.000191951 12 6 0.000077256 -0.000506981 0.000293134 13 6 0.000108253 0.000040528 -0.000223010 14 6 -0.000087938 -0.000026896 0.000187984 15 6 -0.000788686 -0.000345513 0.000878474 16 6 0.000104539 -0.000101833 0.000637771 17 6 0.000259110 -0.000005980 0.000117992 18 6 0.000080036 -0.000042671 0.000348503 19 6 -0.000291405 -0.000042674 0.000001652 20 6 -0.000454886 0.000016770 -0.000345520 21 6 0.000720082 -0.001992244 0.001157197 22 6 0.000091582 -0.000059097 0.000012017 23 6 0.001623752 0.000193653 0.000459129 24 6 -0.000189965 0.000005430 0.000036009 25 6 0.000556711 0.000546238 -0.001327937 26 6 0.000191075 -0.000200593 0.000533352 27 6 0.000122625 0.000026024 -0.000046299 28 6 0.000577298 -0.000013333 0.000296638 29 6 -0.000035000 0.000316130 -0.000920714 30 6 -0.000265126 -0.000095180 0.000130918 31 6 -0.000786394 -0.000247653 0.000295663 32 1 0.000167271 0.000018235 -0.000214231 33 1 -0.000152497 0.000163637 0.000188548 34 1 0.000129286 0.000145620 -0.000111024 35 1 -0.000037780 -0.000240733 -0.000161419 36 1 0.000052790 -0.000011367 -0.000012576 37 1 -0.000041324 0.000051461 -0.000011321 38 1 -0.000350736 -0.000013909 -0.000142645 39 1 -0.000285318 0.000063986 -0.000161091 40 1 0.000025365 -0.000008352 0.000102750 41 1 0.000135080 0.000031144 -0.000097269 42 1 0.000132050 -0.000021930 -0.000007550 43 1 0.000003421 -0.000046987 0.000128220 44 1 0.000038676 0.000029688 -0.000122974 45 1 0.000082421 0.000102331 -0.000127789 46 1 0.000374075 0.000161197 -0.000178162 47 1 -0.000160496 -0.000090088 0.000186318 48 1 -0.000189802 -0.000028568 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992244 RMS 0.000425104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632929 RMS 0.000273842 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 0.00305 0.00349 0.00671 Eigenvalues --- 0.01025 0.01106 0.01239 0.01399 0.01623 Eigenvalues --- 0.01629 0.01629 0.01661 0.01695 0.01804 Eigenvalues --- 0.02014 0.02118 0.02124 0.02175 0.02181 Eigenvalues --- 0.02196 0.02208 0.02211 0.02211 0.02223 Eigenvalues --- 0.02237 0.02243 0.02263 0.02268 0.02270 Eigenvalues --- 0.02283 0.02303 0.02305 0.02317 0.02399 Eigenvalues --- 0.02506 0.02556 0.02587 0.03790 0.04338 Eigenvalues --- 0.04783 0.04983 0.05417 0.05606 0.05697 Eigenvalues --- 0.05785 0.06235 0.06931 0.09345 0.12723 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 0.16511 Eigenvalues --- 0.16840 0.17000 0.18279 0.22000 0.22028 Eigenvalues --- 0.22377 0.22968 0.23134 0.23506 0.23681 Eigenvalues --- 0.23974 0.24000 0.24618 0.24977 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26808 0.28027 0.28983 Eigenvalues --- 0.29285 0.29959 0.31635 0.33045 0.34395 Eigenvalues --- 0.34557 0.34616 0.34684 0.34880 0.34962 Eigenvalues --- 0.35227 0.35474 0.35512 0.35524 0.35623 Eigenvalues --- 0.35625 0.35669 0.35725 0.35899 0.35942 Eigenvalues --- 0.36104 0.38195 0.40311 0.42134 0.42748 Eigenvalues --- 0.43228 0.43507 0.44772 0.45984 0.46028 Eigenvalues --- 0.47071 0.47088 0.47483 0.47707 0.47759 Eigenvalues --- 0.48089 0.48400 0.48597 0.49759 0.51762 Eigenvalues --- 0.52218 0.53628 0.55027 0.57462 0.58747 Eigenvalues --- 0.61812 0.66464 1.29866 RFO step: Lambda=-1.39781171D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04050042 RMS(Int)= 0.00047543 Iteration 2 RMS(Cart)= 0.00087910 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30651 -0.00036 0.00000 -0.00115 -0.00115 3.30536 R2 3.24742 -0.00032 0.00000 -0.00115 -0.00115 3.24627 R3 2.56372 -0.00054 0.00000 -0.00101 -0.00101 2.56272 R4 2.53007 0.00112 0.00000 0.00196 0.00196 2.53203 R5 2.65541 0.00110 0.00000 0.00246 0.00246 2.65787 R6 1.84391 0.00005 0.00000 0.00010 0.00010 1.84401 R7 2.55574 0.00079 0.00000 0.00130 0.00130 2.55704 R8 2.74082 0.00022 0.00000 0.00057 0.00057 2.74139 R9 2.53707 -0.00101 0.00000 -0.00185 -0.00185 2.53523 R10 2.44148 0.00100 0.00000 0.00152 0.00152 2.44300 R11 2.60640 0.00069 0.00000 0.00149 0.00149 2.60789 R12 2.49500 -0.00041 0.00000 -0.00069 -0.00069 2.49431 R13 2.49068 0.00163 0.00000 0.00271 0.00271 2.49340 R14 2.55610 0.00067 0.00000 0.00135 0.00135 2.55744 R15 2.18616 0.00051 0.00000 0.00039 0.00039 2.18655 R16 2.94820 0.00031 0.00000 0.00117 0.00117 2.94937 R17 2.92079 0.00019 0.00000 0.00069 0.00069 2.92148 R18 2.90039 0.00005 0.00000 0.00017 0.00017 2.90056 R19 2.89413 0.00013 0.00000 0.00044 0.00044 2.89458 R20 2.84817 0.00034 0.00000 0.00106 0.00106 2.84923 R21 2.06669 -0.00026 0.00000 -0.00074 -0.00074 2.06594 R22 2.06192 -0.00009 0.00000 -0.00027 -0.00027 2.06165 R23 2.05737 -0.00019 0.00000 -0.00056 -0.00056 2.05682 R24 2.62844 0.00015 0.00000 0.00033 0.00033 2.62877 R25 2.63365 0.00025 0.00000 0.00055 0.00055 2.63420 R26 2.05870 -0.00001 0.00000 -0.00002 -0.00002 2.05868 R27 2.06303 -0.00004 0.00000 -0.00012 -0.00012 2.06292 R28 2.06400 -0.00006 0.00000 -0.00018 -0.00018 2.06381 R29 2.61071 -0.00000 0.00000 -0.00001 -0.00001 2.61069 R30 2.62493 0.00007 0.00000 0.00017 0.00017 2.62510 R31 2.04602 -0.00006 0.00000 -0.00015 -0.00015 2.04587 R32 2.57953 -0.00010 0.00000 -0.00026 -0.00026 2.57928 R33 2.78608 0.00017 0.00000 0.00047 0.00047 2.78655 R34 2.61603 -0.00001 0.00000 -0.00004 -0.00004 2.61599 R35 2.04514 0.00006 0.00000 0.00017 0.00017 2.04531 R36 2.61407 0.00001 0.00000 0.00001 0.00001 2.61408 R37 2.04672 0.00005 0.00000 0.00013 0.00013 2.04685 R38 2.04240 -0.00005 0.00000 -0.00014 -0.00014 2.04226 R39 2.03919 0.00010 0.00000 0.00029 0.00029 2.03948 R40 2.64219 0.00043 0.00000 0.00093 0.00093 2.64312 R41 2.64170 0.00056 0.00000 0.00120 0.00120 2.64290 R42 2.04172 0.00011 0.00000 0.00030 0.00030 2.04202 R43 2.61431 -0.00010 0.00000 -0.00020 -0.00020 2.61411 R44 2.04913 -0.00016 0.00000 -0.00044 -0.00044 2.04869 R45 2.61608 -0.00018 0.00000 -0.00037 -0.00037 2.61571 R46 2.04675 -0.00022 0.00000 -0.00061 -0.00061 2.04613 R47 2.64129 0.00040 0.00000 0.00087 0.00087 2.64216 R48 2.04833 -0.00003 0.00000 -0.00009 -0.00009 2.04824 R49 2.63981 0.00025 0.00000 0.00054 0.00054 2.64035 R50 2.04852 -0.00002 0.00000 -0.00004 -0.00004 2.04848 R51 2.71133 -0.00036 0.00000 -0.00090 -0.00090 2.71043 A1 1.55794 0.00049 0.00000 0.00154 0.00154 1.55949 A2 1.88320 -0.00015 0.00000 -0.00092 -0.00092 1.88228 A3 2.09959 -0.00013 0.00000 -0.00034 -0.00034 2.09924 A4 1.90552 0.00029 0.00000 0.00090 0.00090 1.90642 A5 2.27729 -0.00016 0.00000 -0.00047 -0.00047 2.27682 A6 1.96006 -0.00023 0.00000 -0.00032 -0.00032 1.95974 A7 1.79368 0.00065 0.00000 0.00221 0.00221 1.79588 A8 1.79198 0.00055 0.00000 0.00310 0.00310 1.79508 A9 1.87211 0.00031 0.00000 0.00288 0.00288 1.87499 A10 1.90330 -0.00008 0.00000 -0.00026 -0.00026 1.90303 A11 1.93003 -0.00019 0.00000 -0.00199 -0.00199 1.92804 A12 1.92196 -0.00010 0.00000 -0.00000 -0.00001 1.92196 A13 1.90718 -0.00012 0.00000 -0.00084 -0.00084 1.90633 A14 1.92849 0.00018 0.00000 0.00028 0.00028 1.92877 A15 1.93936 0.00014 0.00000 0.00203 0.00202 1.94138 A16 1.96875 0.00014 0.00000 0.00275 0.00274 1.97149 A17 1.85560 -0.00008 0.00000 -0.00164 -0.00164 1.85396 A18 1.91554 -0.00005 0.00000 0.00123 0.00122 1.91676 A19 1.90749 -0.00015 0.00000 -0.00354 -0.00354 1.90395 A20 1.87430 -0.00002 0.00000 -0.00127 -0.00127 1.87303 A21 1.94802 -0.00018 0.00000 -0.00073 -0.00073 1.94730 A22 1.89406 -0.00018 0.00000 -0.00250 -0.00250 1.89156 A23 1.87712 0.00011 0.00000 0.00097 0.00097 1.87810 A24 1.89199 0.00026 0.00000 0.00173 0.00173 1.89372 A25 1.94192 0.00008 0.00000 0.00129 0.00129 1.94320 A26 1.91003 -0.00011 0.00000 -0.00090 -0.00090 1.90912 A27 2.14396 -0.00022 0.00000 -0.00092 -0.00092 2.14304 A28 2.10898 0.00022 0.00000 0.00083 0.00083 2.10981 A29 2.03021 0.00000 0.00000 0.00009 0.00009 2.03029 A30 1.91615 0.00044 0.00000 0.00305 0.00305 1.91920 A31 1.93378 -0.00002 0.00000 -0.00025 -0.00025 1.93353 A32 1.92208 -0.00009 0.00000 -0.00078 -0.00078 1.92130 A33 1.90116 -0.00017 0.00000 -0.00069 -0.00069 1.90047 A34 1.89825 -0.00015 0.00000 -0.00067 -0.00067 1.89758 A35 1.89181 -0.00001 0.00000 -0.00073 -0.00073 1.89108 A36 1.98331 -0.00030 0.00000 -0.00095 -0.00095 1.98236 A37 2.11247 -0.00005 0.00000 -0.00036 -0.00037 2.11210 A38 2.18722 0.00035 0.00000 0.00122 0.00122 2.18844 A39 2.07777 -0.00002 0.00000 -0.00010 -0.00010 2.07767 A40 2.04369 0.00002 0.00000 0.00007 0.00006 2.04375 A41 2.16173 0.00000 0.00000 0.00003 0.00003 2.16176 A42 2.13040 0.00001 0.00000 0.00014 0.00014 2.13054 A43 2.05280 0.00032 0.00000 0.00197 0.00197 2.05477 A44 2.09996 -0.00033 0.00000 -0.00209 -0.00209 2.09786 A45 1.99889 0.00007 0.00000 0.00034 0.00033 1.99922 A46 2.07043 0.00063 0.00000 0.00249 0.00249 2.07292 A47 2.21384 -0.00070 0.00000 -0.00281 -0.00281 2.21103 A48 2.04624 -0.00013 0.00000 -0.00063 -0.00063 2.04561 A49 2.11365 -0.00002 0.00000 -0.00024 -0.00024 2.11341 A50 2.12329 0.00016 0.00000 0.00087 0.00087 2.12416 A51 2.06987 -0.00020 0.00000 -0.00088 -0.00088 2.06899 A52 2.12445 -0.00006 0.00000 -0.00059 -0.00059 2.12386 A53 2.08887 0.00027 0.00000 0.00147 0.00147 2.09034 A54 1.93061 -0.00062 0.00000 -0.00256 -0.00256 1.92805 A55 2.14278 0.00021 0.00000 0.00064 0.00064 2.14342 A56 2.20978 0.00041 0.00000 0.00192 0.00192 2.21171 A57 1.92455 -0.00004 0.00000 -0.00061 -0.00061 1.92395 A58 2.11170 -0.00007 0.00000 -0.00026 -0.00026 2.11144 A59 2.24692 0.00011 0.00000 0.00087 0.00087 2.24778 A60 2.06981 -0.00011 0.00000 -0.00044 -0.00044 2.06937 A61 2.08544 -0.00020 0.00000 -0.00081 -0.00081 2.08463 A62 2.12793 0.00032 0.00000 0.00125 0.00125 2.12918 A63 2.12595 -0.00061 0.00000 -0.00245 -0.00245 2.12350 A64 2.08228 0.00056 0.00000 0.00222 0.00222 2.08450 A65 2.07496 0.00004 0.00000 0.00022 0.00022 2.07518 A66 2.00294 -0.00087 0.00000 -0.00363 -0.00363 1.99931 A67 2.12486 0.00036 0.00000 0.00133 0.00133 2.12619 A68 2.15538 0.00051 0.00000 0.00230 0.00230 2.15767 A69 2.10874 -0.00007 0.00000 -0.00022 -0.00022 2.10852 A70 2.09871 0.00012 0.00000 0.00068 0.00068 2.09939 A71 2.07569 -0.00006 0.00000 -0.00045 -0.00045 2.07524 A72 2.10611 0.00016 0.00000 0.00075 0.00075 2.10686 A73 2.07015 0.00032 0.00000 0.00209 0.00209 2.07224 A74 2.10693 -0.00047 0.00000 -0.00285 -0.00285 2.10408 A75 2.09225 -0.00024 0.00000 -0.00102 -0.00102 2.09123 A76 2.10212 -0.00015 0.00000 -0.00116 -0.00116 2.10096 A77 2.08881 0.00039 0.00000 0.00217 0.00217 2.09099 A78 2.09453 -0.00043 0.00000 -0.00190 -0.00190 2.09262 A79 2.10055 0.00002 0.00000 -0.00027 -0.00027 2.10028 A80 2.08811 0.00041 0.00000 0.00217 0.00217 2.09028 A81 2.08978 0.00053 0.00000 0.00217 0.00217 2.09194 A82 2.09480 -0.00018 0.00000 -0.00073 -0.00073 2.09406 A83 2.09861 -0.00035 0.00000 -0.00143 -0.00143 2.09718 A84 3.14009 0.00000 0.00000 0.00022 0.00022 3.14031 A85 3.14109 -0.00000 0.00000 -0.00023 -0.00023 3.14086 D1 0.00629 -0.00001 0.00000 0.00002 0.00002 0.00631 D2 3.12818 -0.00007 0.00000 -0.00487 -0.00486 3.12331 D3 -0.00516 0.00002 0.00000 0.00096 0.00096 -0.00420 D4 3.13090 0.00002 0.00000 0.00065 0.00065 3.13155 D5 -2.78602 -0.00024 0.00000 -0.01373 -0.01373 -2.79975 D6 -0.70495 -0.00023 0.00000 -0.01224 -0.01224 -0.71719 D7 1.41895 -0.00018 0.00000 -0.01332 -0.01332 1.40563 D8 3.10657 -0.00002 0.00000 -0.00041 -0.00042 3.10615 D9 0.00332 -0.00005 0.00000 -0.00255 -0.00255 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-3.02711 0.00005 0.00000 -0.02421 -0.02421 -3.05132 D47 1.15498 -0.00004 0.00000 -0.02500 -0.02500 1.12998 D48 -3.07236 -0.00004 0.00000 -0.04145 -0.04145 -3.11381 D49 0.07881 -0.00003 0.00000 -0.04110 -0.04110 0.03771 D50 1.15397 -0.00023 0.00000 -0.04328 -0.04328 1.11069 D51 -1.97805 -0.00022 0.00000 -0.04292 -0.04293 -2.02097 D52 -0.96337 -0.00015 0.00000 -0.04291 -0.04291 -1.00628 D53 2.18780 -0.00014 0.00000 -0.04255 -0.04255 2.14525 D54 1.11924 0.00014 0.00000 0.00546 0.00546 1.12470 D55 -0.98142 0.00008 0.00000 0.00449 0.00449 -0.97694 D56 -3.07428 0.00017 0.00000 0.00606 0.00606 -3.06822 D57 -1.07039 -0.00011 0.00000 -0.00043 -0.00043 -1.07082 D58 3.11213 -0.00017 0.00000 -0.00140 -0.00140 3.11073 D59 1.01928 -0.00008 0.00000 0.00017 0.00017 1.01944 D60 -3.12157 0.00002 0.00000 0.00248 0.00248 -3.11910 D61 1.06095 -0.00003 0.00000 0.00151 0.00150 1.06246 D62 -1.03191 0.00006 0.00000 0.00308 0.00308 -1.02883 D63 1.94734 -0.00005 0.00000 0.00151 0.00151 1.94885 D64 -1.21638 -0.00012 0.00000 -0.00400 -0.00401 -1.22039 D65 -2.16316 0.00020 0.00000 0.00708 0.00708 -2.15608 D66 0.95631 0.00013 0.00000 0.00156 0.00156 0.95787 D67 -0.09138 -0.00002 0.00000 0.00277 0.00278 -0.08861 D68 3.02808 -0.00009 0.00000 -0.00274 -0.00274 3.02534 D69 0.00547 -0.00008 0.00000 -0.00362 -0.00362 0.00185 D70 -3.13648 -0.00001 0.00000 -0.00044 -0.00044 -3.13692 D71 3.13789 -0.00009 0.00000 -0.00396 -0.00395 3.13393 D72 -0.00406 -0.00002 0.00000 -0.00077 -0.00078 -0.00484 D73 3.13577 0.00002 0.00000 0.00070 0.00070 3.13648 D74 0.00338 -0.00004 0.00000 -0.00174 -0.00174 0.00164 D75 0.00316 0.00002 0.00000 0.00104 0.00104 0.00420 D76 -3.12924 -0.00003 0.00000 -0.00140 -0.00140 -3.13064 D77 -3.14014 0.00007 0.00000 0.00328 0.00328 -3.13686 D78 0.00180 0.00006 0.00000 0.00271 0.00271 0.00451 D79 0.00181 0.00000 0.00000 0.00016 0.00016 0.00197 D80 -3.13944 -0.00001 0.00000 -0.00041 -0.00041 -3.13985 D81 -0.00013 -0.00002 0.00000 -0.00069 -0.00069 -0.00083 D82 -3.14130 -0.00002 0.00000 -0.00070 -0.00070 3.14119 D83 3.13202 0.00004 0.00000 0.00183 0.00183 3.13384 D84 -0.00915 0.00004 0.00000 0.00183 0.00183 -0.00732 D85 0.00333 -0.00003 0.00000 -0.00176 -0.00176 0.00157 D86 -3.13218 -0.00002 0.00000 -0.00141 -0.00141 -3.13359 D87 3.13715 0.00001 0.00000 0.00040 0.00040 3.13755 D88 0.00164 0.00001 0.00000 0.00075 0.00075 0.00239 D89 -3.01871 0.00001 0.00000 0.00057 0.00057 -3.01814 D90 0.12414 0.00001 0.00000 0.00054 0.00054 0.12468 D91 0.13094 -0.00002 0.00000 -0.00166 -0.00166 0.12928 D92 -3.00939 -0.00002 0.00000 -0.00169 -0.00169 -3.01109 D93 3.14113 0.00001 0.00000 0.00035 0.00035 3.14148 D94 0.00153 0.00000 0.00000 0.00024 0.00024 0.00177 D95 -0.00081 0.00002 0.00000 0.00092 0.00092 0.00011 D96 -3.14042 0.00002 0.00000 0.00081 0.00081 -3.13960 D97 3.14127 -0.00000 0.00000 -0.00009 -0.00009 3.14118 D98 -0.00233 0.00000 0.00000 0.00002 0.00002 -0.00231 D99 -0.00075 -0.00000 0.00000 -0.00009 -0.00009 -0.00084 D100 3.13884 0.00000 0.00000 0.00002 0.00002 3.13887 D101 -3.13413 -0.00001 0.00000 -0.00031 -0.00031 -3.13444 D102 0.01692 -0.00002 0.00000 -0.00101 -0.00101 0.01591 D103 0.00621 -0.00001 0.00000 -0.00027 -0.00027 0.00593 D104 -3.12593 -0.00002 0.00000 -0.00097 -0.00097 -3.12690 D105 3.13494 0.00001 0.00000 0.00049 0.00049 3.13543 D106 -0.00552 0.00002 0.00000 0.00076 0.00076 -0.00476 D107 -0.00543 0.00001 0.00000 0.00046 0.00046 -0.00497 D108 3.13730 0.00002 0.00000 0.00073 0.00073 3.13803 D109 -0.00280 -0.00000 0.00000 -0.00009 -0.00009 -0.00289 D110 -3.14010 -0.00001 0.00000 -0.00032 -0.00031 -3.14041 D111 3.12946 0.00001 0.00000 0.00060 0.00060 3.13006 D112 -0.00784 0.00001 0.00000 0.00038 0.00038 -0.00746 D113 0.00126 -0.00001 0.00000 -0.00027 -0.00027 0.00099 D114 -3.13953 0.00000 0.00000 0.00006 0.00006 -3.13947 D115 -3.14149 -0.00001 0.00000 -0.00055 -0.00055 3.14115 D116 0.00091 -0.00000 0.00000 -0.00021 -0.00021 0.00070 D117 -0.00146 0.00001 0.00000 0.00028 0.00028 -0.00119 D118 -3.14104 -0.00000 0.00000 -0.00012 -0.00012 -3.14116 D119 3.13586 0.00001 0.00000 0.00049 0.00049 3.13636 D120 -0.00371 0.00000 0.00000 0.00009 0.00009 -0.00362 D121 0.00223 -0.00000 0.00000 -0.00010 -0.00010 0.00213 D122 -3.14138 0.00001 0.00000 0.00030 0.00030 -3.14108 D123 -3.14016 -0.00001 0.00000 -0.00043 -0.00043 -3.14059 D124 -0.00059 -0.00000 0.00000 -0.00003 -0.00003 -0.00062 Item Value Threshold Converged? Maximum Force 0.001633 0.000002 NO RMS Force 0.000274 0.000001 NO Maximum Displacement 0.240751 0.000006 NO RMS Displacement 0.040519 0.000004 NO Predicted change in Energy=-7.155148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747269 -1.748161 2.582288 2 9 0 -3.545994 -1.137262 1.737278 3 9 0 -7.001139 -1.111662 -1.415119 4 8 0 -0.863406 0.256495 -1.262593 5 7 0 -2.097587 2.047635 0.698301 6 7 0 1.533671 -1.032255 0.256574 7 7 0 -1.766652 2.742515 -0.414613 8 7 0 -3.446962 3.767353 0.673744 9 7 0 8.602907 1.009181 -1.671581 10 6 0 -1.554461 -0.222613 -0.135164 11 6 0 -0.896403 -1.576828 0.275905 12 6 0 -1.419822 0.804157 1.012734 13 6 0 -3.032664 -0.460951 -0.472899 14 6 0 -0.813438 -2.537192 -0.914497 15 6 0 0.469833 -1.404359 0.889875 16 6 0 -3.957904 -0.904702 0.466318 17 6 0 -3.514916 -0.249043 -1.763500 18 6 0 2.642312 -0.987088 1.077170 19 6 0 -5.291442 -1.131487 0.185534 20 6 0 -4.846214 -0.462648 -2.097769 21 6 0 -3.102788 2.674450 1.328001 22 6 0 2.403258 -1.341917 2.373273 23 6 0 -5.713068 -0.900318 -1.112598 24 6 0 3.934195 -0.568802 0.502316 25 6 0 -2.605181 3.761468 -0.385926 26 6 0 5.122263 -0.639886 1.236995 27 6 0 3.978695 -0.086602 -0.809737 28 6 0 6.323271 -0.234775 0.682870 29 6 0 5.175771 0.320052 -1.373276 30 6 0 6.355786 0.249204 -0.628460 31 6 0 7.599216 0.669684 -1.206643 32 1 0 -1.544660 -2.011494 1.041428 33 1 0 -0.360702 1.018215 1.163310 34 1 0 -1.846222 0.421681 1.938236 35 1 0 -0.151918 -2.127887 -1.677172 36 1 0 -1.800547 -2.697857 -1.352101 37 1 0 -0.419644 -3.502939 -0.590469 38 1 0 -1.040477 1.213164 -1.337662 39 1 0 -2.811793 0.086555 -2.515214 40 1 0 -5.973365 -1.475666 0.952323 41 1 0 -5.214396 -0.295643 -3.102637 42 1 0 -3.540338 2.305250 2.244622 43 1 0 3.093680 -1.381115 3.201858 44 1 0 -2.603028 4.522894 -1.152671 45 1 0 5.115852 -1.022837 2.251205 46 1 0 3.057887 -0.035883 -1.377124 47 1 0 7.239960 -0.293923 1.258185 48 1 0 5.202905 0.694662 -2.390136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418071 0.000000 3 F 8.741980 4.677210 0.000000 4 O 4.625584 4.258880 6.290222 0.000000 5 N 5.103986 3.649784 6.204235 2.928565 0.000000 6 N 2.557322 5.292118 8.697348 3.116845 4.781933 7 N 5.955449 4.780100 6.576895 2.777628 1.353127 8 N 7.187141 5.019577 6.387512 4.769725 2.186057 9 N 9.349299 12.799349 15.749604 9.504993 11.008874 10 C 3.874248 2.882503 5.665245 1.406485 2.478644 11 C 2.837325 3.057640 6.351673 2.393562 3.841614 12 C 3.697852 2.968953 6.380904 2.405545 1.450680 13 C 5.027820 2.367654 4.130375 2.417442 2.922171 14 C 3.909716 4.056918 6.369491 2.815734 5.027007 15 C 1.749123 4.112943 7.823944 3.028049 4.306345 16 C 5.227561 1.356131 3.583842 3.730071 3.497269 17 C 6.268926 3.611833 3.608218 2.745356 3.652946 18 C 2.536888 6.225225 9.961083 4.394433 5.640898 19 C 6.526158 2.335493 2.342125 4.861180 4.535466 20 C 7.405573 4.105272 2.351794 4.132487 4.655585 21 C 5.996303 3.859156 6.087405 4.191958 1.341584 22 C 1.717853 5.986649 10.141381 5.142522 5.878112 23 C 7.490459 3.588055 1.339893 4.987980 5.004147 24 C 3.984177 7.602731 11.115431 5.178127 6.577732 25 C 7.099663 5.421316 6.643123 4.010880 2.090555 26 C 4.709422 8.696916 12.419064 6.548257 7.722642 27 C 4.970787 8.013246 11.044184 4.875318 6.614404 28 C 6.081935 9.966377 13.517042 7.461535 8.724706 29 C 6.287735 9.373819 12.260860 6.040525 7.757429 30 C 6.764158 10.274447 13.449098 7.246993 8.743807 31 C 8.194580 11.668223 14.710100 8.472887 9.977753 32 H 2.774262 2.292123 6.051239 3.303997 4.110960 33 H 3.300595 3.888650 7.435058 2.591898 2.071885 34 H 3.442267 2.315149 6.337927 3.352390 2.060183 35 H 4.369866 4.915238 6.929157 2.522572 5.183000 36 H 4.782541 3.876378 5.437477 3.100717 5.178038 37 H 3.808847 4.559485 7.050839 3.844739 5.940143 38 H 5.227953 4.610572 6.398462 0.975810 2.441100 39 H 6.482100 4.485584 4.494057 2.322532 3.831789 40 H 6.920835 2.573480 2.606454 5.832488 5.244028 41 H 8.364785 5.188127 2.589605 4.756231 5.445418 42 H 5.909968 3.479700 6.086554 4.864557 2.130493 43 H 2.454432 6.803656 11.103804 6.186405 6.706219 44 H 8.031223 6.424823 7.152656 4.608745 3.131849 45 H 4.440746 8.677834 12.659830 7.052304 7.992060 46 H 4.893648 7.384022 10.116460 3.933846 5.935264 47 H 6.784032 10.829476 14.512896 8.504223 9.642932 48 H 7.109506 9.845544 12.375466 6.185747 8.041528 6 7 8 9 10 6 N 0.000000 7 N 5.058806 0.000000 8 N 6.929428 2.249056 0.000000 9 N 7.606532 10.588304 12.582027 0.000000 10 C 3.216448 2.985817 4.489512 10.346498 0.000000 11 C 2.490421 4.459918 5.934972 10.035788 1.560742 12 C 3.559116 2.432045 3.606208 10.377990 1.545980 13 C 4.659393 3.445051 4.400566 11.789175 1.534912 14 C 3.024097 5.388303 7.014645 10.090465 2.552205 15 C 1.292781 4.888774 6.491117 8.861892 2.558318 16 C 5.497059 4.345091 4.704486 12.884391 2.569740 17 C 5.493846 3.718244 4.698533 12.183317 2.548639 18 C 1.380036 5.964421 7.736065 6.860716 4.434758 19 C 6.826205 5.271832 5.257288 14.180419 3.859265 20 C 6.824245 4.752871 5.247103 13.536128 3.839931 21 C 6.031946 2.196951 1.319449 12.198111 3.595990 22 C 2.309218 6.468619 7.950981 7.766863 4.817534 23 C 7.376129 5.415866 5.487568 14.453574 4.325352 24 C 2.457172 6.656218 8.562307 5.386346 5.536387 25 C 6.365743 1.319931 1.353340 11.612460 4.127929 26 C 3.740744 7.850197 9.652596 4.826399 6.829024 27 C 2.830091 6.416310 8.496708 4.829788 5.575783 28 C 4.874215 8.689971 10.558152 3.505368 7.920101 29 C 4.213079 7.415160 9.509242 3.508440 6.864650 30 C 5.067367 8.499196 10.496046 2.591374 7.939645 31 C 6.467490 9.625145 11.625379 1.157075 9.259269 32 H 3.324309 4.976941 6.094999 10.929685 2.141158 33 H 2.935174 2.727590 4.162023 9.401223 2.156560 34 H 4.045441 3.305828 3.918524 11.070692 2.190714 35 H 2.789444 5.284150 7.151082 9.299903 2.824002 36 H 4.059443 5.520660 6.972350 11.048803 2.769175 37 H 3.261473 6.391483 7.976217 10.145662 3.500807 38 H 3.769580 1.928280 4.044848 9.651320 1.942071 39 H 5.274240 3.543864 4.911330 11.482959 2.709448 40 H 7.552236 6.112118 5.826625 15.017557 4.720114 41 H 7.573857 5.323797 5.821752 13.952360 4.712362 42 H 6.390371 3.226250 2.148051 12.824774 3.999647 43 H 3.351123 7.328438 8.699315 7.734048 5.838069 44 H 7.068093 2.100954 2.149153 11.755358 4.965346 45 H 4.100080 8.285730 9.937610 5.628224 7.129389 46 H 2.446418 5.649965 7.809207 5.650319 4.780282 47 H 5.840384 9.650765 11.447525 3.484141 8.904400 48 H 4.842581 7.528023 9.677241 3.489306 7.182499 11 12 13 14 15 11 C 0.000000 12 C 2.546758 0.000000 13 C 2.523787 2.531574 0.000000 14 C 1.531744 3.904682 3.070953 0.000000 15 C 1.507749 2.909198 3.874875 2.487137 0.000000 16 C 3.140190 3.108155 1.391083 3.802544 4.475925 17 C 3.574743 3.634023 1.393958 3.640661 4.924771 18 C 3.675911 4.440004 5.906343 4.279225 2.220103 19 C 4.418468 4.406861 2.446473 4.820643 5.810580 20 C 4.740963 4.797935 2.434988 4.686913 6.170347 21 C 4.903917 2.535697 3.616476 6.118099 5.439876 22 C 3.916874 4.590494 6.198874 4.752394 2.437725 23 C 5.058247 5.084706 2.790488 5.169621 6.518606 24 C 4.939844 5.550770 7.035610 5.331223 3.584713 25 C 5.644054 3.479513 4.244894 6.569844 6.145660 26 C 6.166514 6.703314 8.334182 6.592513 4.727580 27 C 5.212099 5.767047 7.029420 5.383391 4.115492 28 C 7.354620 7.819443 9.429766 7.667159 5.972731 29 C 6.571853 7.030593 8.294519 6.651687 5.499208 30 C 7.533028 7.966277 9.416555 7.696985 6.299528 31 C 8.911807 9.289067 10.716977 9.007893 7.715254 32 H 1.093250 2.818563 2.628979 2.153297 2.109446 33 H 2.794407 1.090976 3.464750 4.142846 2.575543 34 H 2.767587 1.088421 2.828473 4.237884 3.130110 35 H 2.161582 4.176130 3.539442 1.089409 2.738576 36 H 2.173611 4.242818 2.700900 1.091648 3.442995 37 H 2.165135 4.703371 4.011906 1.092124 2.717835 38 H 3.226207 2.415689 2.742132 3.780978 3.754249 39 H 3.771724 3.859916 2.125934 3.666029 4.958480 40 H 5.122822 5.092739 3.421787 5.588980 6.443895 41 H 5.630368 5.704790 3.420936 5.401938 7.034192 42 H 5.092815 2.875311 3.910821 6.392594 5.628322 43 H 4.951795 5.471689 7.202960 5.791931 3.497196 44 H 6.493074 4.462955 5.048306 7.287262 6.981891 45 H 6.352632 6.898315 8.610155 6.889950 4.856364 46 H 4.554496 5.144606 6.171963 4.632249 3.702706 47 H 8.295247 8.732574 10.418798 8.637709 6.870468 48 H 7.033421 7.446612 8.534392 6.987043 6.129138 16 17 18 19 20 16 C 0.000000 17 C 2.366055 0.000000 18 C 6.628934 6.820965 0.000000 19 C 1.381520 2.780915 7.985006 0.000000 20 C 2.749373 1.389143 8.150662 2.420547 0.000000 21 C 3.779425 4.274815 6.817326 4.536584 4.961534 22 C 6.655224 7.302879 1.364894 8.002430 8.562603 23 C 2.360847 2.383213 8.637997 1.384325 1.383312 24 C 7.899326 7.792652 1.474579 9.248208 9.157909 25 C 4.932476 4.336995 7.226729 5.611022 5.078955 26 C 9.116660 9.151862 2.509233 10.478191 10.512972 27 C 8.080049 7.555809 2.481373 9.381779 8.926334 28 C 10.305254 10.137793 3.777686 11.659889 11.512657 29 C 9.397241 8.718037 3.759217 10.681732 10.078575 30 C 10.435623 9.948232 4.269365 11.756990 11.320353 31 C 11.783229 11.165933 5.703647 13.090127 12.528567 32 H 2.716521 3.854317 4.310617 3.942759 4.811834 33 H 4.138027 4.485668 3.612029 5.467125 5.739983 34 H 2.895693 4.115490 4.782572 4.165794 5.106009 35 H 4.536106 3.853214 4.086018 5.556725 4.998634 36 H 3.343089 3.017449 5.344818 4.123614 3.850749 37 H 4.515187 4.641610 4.299547 5.473608 5.577620 38 H 4.031263 2.905552 4.922952 5.088047 4.227262 39 H 3.344502 1.082627 6.618549 3.863460 2.148197 40 H 2.150415 3.863193 8.630421 1.082332 3.405838 41 H 3.832384 2.164184 8.926183 3.393618 1.083147 42 H 3.693307 4.752904 7.101238 4.372341 5.312525 43 H 7.578587 8.343255 2.207553 8.914639 9.590179 44 H 5.823712 4.896533 7.927527 6.402374 5.548038 45 H 9.248395 9.550223 2.738255 10.610870 10.884399 46 H 7.305782 6.587599 2.664780 8.564669 7.948350 47 H 11.242430 11.171389 4.653129 12.605083 12.544580 48 H 9.728192 8.791112 4.626784 10.959025 10.119765 21 22 23 24 25 21 C 0.000000 22 C 6.894949 0.000000 23 C 5.054607 8.844267 0.000000 24 C 7.792276 2.538101 9.787111 0.000000 25 C 2.089681 7.664344 5.649713 7.893267 0.000000 26 C 8.868177 3.029350 11.090212 1.398681 9.039866 27 C 7.895614 3.766879 9.730577 1.398564 7.637714 28 C 9.885867 4.410185 12.187704 2.419061 9.840201 29 C 9.020788 4.948293 10.960113 2.418557 8.565127 30 C 9.958623 5.211962 12.133138 2.794976 9.627759 31 C 11.179284 6.622712 13.404874 4.229274 10.694037 32 H 4.946510 4.219976 4.821843 5.691209 6.040624 33 H 3.207689 3.830627 6.124406 4.626195 3.868237 34 H 2.650720 4.621429 5.099782 6.037892 4.139073 35 H 6.387577 4.853121 5.722942 4.886434 6.509248 36 H 6.143327 5.778318 4.312347 6.392105 6.580563 37 H 7.002851 4.628451 5.921706 5.362766 7.588809 38 H 3.673451 5.670872 5.133280 5.595381 3.138144 39 H 4.642433 7.289348 3.370259 7.419120 4.252239 40 H 5.060119 8.497340 2.159323 9.959149 6.368920 41 H 5.736802 9.439753 2.138822 9.837024 5.536123 42 H 1.080718 6.974575 5.125168 8.195392 3.148789 43 H 7.639055 1.079246 9.818580 2.941741 8.473215 44 H 3.133726 8.478867 6.251814 8.449831 1.080589 45 H 9.059154 2.734023 11.340004 2.158952 9.458244 46 H 7.253794 4.024891 8.817419 2.141078 6.890043 47 H 10.760508 5.073007 13.182157 3.402201 10.773861 48 H 9.312821 5.888612 11.105608 3.401800 8.624869 26 27 28 29 30 26 C 0.000000 27 C 2.408938 0.000000 28 C 1.383326 2.783321 0.000000 29 C 2.781701 1.384173 2.419159 0.000000 30 C 2.406654 2.407528 1.398171 1.397214 0.000000 31 C 3.717746 3.719903 2.452823 2.454200 1.434300 32 H 6.809362 6.135101 8.074010 7.512063 8.385483 33 H 5.728668 4.893251 6.817354 6.129782 6.993785 34 H 7.083674 6.460600 8.291411 7.764330 8.595964 35 H 6.206730 4.688416 7.147150 5.871033 7.007180 36 H 7.672285 6.364939 8.729508 7.601133 8.702562 37 H 6.499956 5.573583 7.600605 6.821782 7.745093 38 H 6.931235 5.211543 7.771993 6.280179 7.492456 39 H 8.806590 7.003525 9.684028 8.072157 9.361133 40 H 11.130701 10.201854 12.362025 11.529797 12.549183 41 H 11.215945 9.477025 12.142963 10.551082 11.844303 42 H 9.204878 8.460846 10.304445 9.643689 10.507863 43 H 2.919803 4.307193 4.253193 5.306686 5.288724 44 H 9.594005 8.042645 10.280246 8.844335 9.939798 45 H 1.084119 3.396915 2.130394 3.865722 3.383489 46 H 3.385274 1.082768 3.865989 2.147588 3.393804 47 H 2.145875 3.867187 1.083883 3.400357 2.153179 48 H 3.865695 2.146328 3.400359 1.084008 2.151991 31 32 33 34 35 31 C 0.000000 32 H 9.790454 0.000000 33 H 8.312548 3.255111 0.000000 34 H 9.958316 2.610660 1.778519 0.000000 35 H 8.253961 3.056806 4.243806 4.737314 0.000000 36 H 9.985841 2.503109 4.712710 4.534305 1.774405 37 H 9.060495 2.480556 4.849748 4.881815 1.772955 38 H 8.657761 4.038898 2.599031 3.465138 3.473821 39 H 10.509116 4.319391 4.517453 4.569229 3.561040 40 H 13.909658 4.461892 6.145400 4.648146 6.420971 41 H 12.989046 5.795204 6.594154 6.104880 5.569359 42 H 11.776076 4.905577 3.596634 2.551810 6.820158 43 H 6.628763 5.155486 4.673887 5.408275 5.907327 44 H 10.905775 6.973697 4.761783 5.190994 7.107456 45 H 4.581313 6.841302 5.944918 7.117236 6.663534 46 H 4.598973 5.562003 4.387674 5.937277 3.843093 47 H 2.670763 8.953579 7.713674 9.139652 8.162083 48 H 2.672749 8.039188 6.609493 8.276443 6.095017 36 37 38 39 40 36 H 0.000000 37 H 1.770630 0.000000 38 H 3.984219 4.815118 0.000000 39 H 3.182515 4.723504 2.406956 0.000000 40 H 4.921029 6.110144 6.066895 4.945693 0.000000 41 H 4.526520 6.291851 4.776320 2.502727 4.290825 42 H 6.402685 7.177153 4.502745 5.301832 4.678139 43 H 6.813649 5.588142 6.665492 8.349466 9.342411 44 H 7.267944 8.336501 3.664710 4.645559 7.195338 45 H 7.976595 6.698338 7.468605 9.316494 11.174206 46 H 5.539956 4.973181 4.284655 5.980250 9.437309 47 H 9.712016 8.507928 8.807688 10.743418 13.269589 48 H 7.850799 7.243736 6.352666 8.038708 11.865553 41 42 43 44 45 41 H 0.000000 42 H 6.177401 0.000000 43 H 10.485658 7.649561 0.000000 44 H 5.817208 4.163904 9.288258 0.000000 45 H 11.657893 9.273933 2.263025 10.095674 0.000000 46 H 8.454321 7.882545 4.772630 7.271781 4.286498 47 H 13.195747 11.132995 4.706536 11.220444 2.455451 48 H 10.488495 10.025930 6.326774 8.781758 4.949689 46 47 48 46 H 0.000000 47 H 4.949865 0.000000 48 H 2.482134 4.293849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2727791 0.0630449 0.0597618 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1660737134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.005660 -0.006259 -0.005652 Rot= 1.000000 0.000455 0.000085 -0.000406 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 3.55D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2423 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2826 2485. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76689415 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004575 -0.000009232 -0.000060477 2 9 -0.000172347 0.000558531 -0.000010923 3 9 -0.000359260 -0.000064442 -0.000081090 4 8 0.000171624 -0.001238137 0.000139326 5 7 -0.000258248 0.000246536 0.000022034 6 7 0.000370474 0.000216470 -0.000167448 7 7 -0.000258058 0.000090601 -0.000219260 8 7 -0.000429141 0.000715821 0.000041187 9 7 0.000043266 0.000009111 -0.000023245 10 6 0.000075279 -0.000505655 -0.000265656 11 6 -0.000091537 0.000201650 0.000178618 12 6 0.000369035 -0.000377375 -0.000396466 13 6 -0.000056609 0.000108599 -0.000065618 14 6 0.000080536 0.000222493 0.000048678 15 6 -0.000094760 0.000035786 0.000053193 16 6 0.000100736 -0.000075506 0.000371277 17 6 0.000101179 0.000307928 0.000320373 18 6 -0.000160628 -0.000141559 -0.000242255 19 6 -0.000226596 -0.000018529 -0.000100369 20 6 -0.000253466 0.000018951 -0.000051051 21 6 0.000377246 -0.000008346 -0.000691718 22 6 -0.000085410 0.000013641 0.000108320 23 6 0.000569355 0.000114230 0.000148744 24 6 -0.000147576 0.000057093 -0.000150202 25 6 -0.000255882 -0.000456695 0.000909269 26 6 -0.000048015 -0.000017446 0.000018757 27 6 -0.000094871 -0.000175059 0.000385880 28 6 0.000113746 0.000065819 -0.000124002 29 6 0.000147855 0.000065495 -0.000097133 30 6 -0.000058168 -0.000049908 0.000115303 31 6 0.000010852 0.000014030 -0.000011826 32 1 0.000327926 -0.000001066 -0.000301971 33 1 -0.000001692 0.000030862 0.000170531 34 1 -0.000320930 -0.000251380 0.000217106 35 1 0.000047819 -0.000020771 -0.000156498 36 1 0.000054745 -0.000012965 -0.000009454 37 1 0.000053080 0.000000678 -0.000020640 38 1 0.000604858 0.000536209 0.000141579 39 1 -0.000155229 -0.000284573 -0.000153684 40 1 0.000027475 -0.000025559 -0.000010329 41 1 0.000052985 -0.000000059 0.000021442 42 1 0.000001565 0.000133075 -0.000026467 43 1 -0.000088644 0.000011243 0.000016161 44 1 -0.000020834 -0.000055152 0.000063884 45 1 0.000020503 0.000017476 -0.000041120 46 1 -0.000042039 0.000019108 -0.000045599 47 1 -0.000024999 -0.000000601 -0.000015397 48 1 -0.000012624 -0.000021419 0.000048236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238137 RMS 0.000243239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299480 RMS 0.000278931 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.65D-05 DEPred=-7.16D-05 R=-6.50D-01 Trust test=-6.50D-01 RLast= 1.54D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00221 0.00254 0.00349 0.00639 0.00673 Eigenvalues --- 0.01035 0.01105 0.01233 0.01405 0.01629 Eigenvalues --- 0.01629 0.01658 0.01692 0.01771 0.01805 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02218 0.02223 Eigenvalues --- 0.02237 0.02243 0.02265 0.02270 0.02279 Eigenvalues --- 0.02302 0.02304 0.02316 0.02397 0.02445 Eigenvalues --- 0.02506 0.02560 0.02584 0.03715 0.04568 Eigenvalues --- 0.04806 0.04989 0.05422 0.05593 0.05683 Eigenvalues --- 0.05764 0.06436 0.06932 0.09274 0.12692 Eigenvalues --- 0.14861 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 0.16019 0.16880 Eigenvalues --- 0.16943 0.18133 0.18385 0.21600 0.22046 Eigenvalues --- 0.22371 0.22663 0.23260 0.23597 0.23708 Eigenvalues --- 0.23923 0.24094 0.24534 0.24640 0.24992 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26420 0.27428 0.28012 0.29004 Eigenvalues --- 0.29278 0.29907 0.31652 0.32889 0.34362 Eigenvalues --- 0.34557 0.34615 0.34683 0.34882 0.35058 Eigenvalues --- 0.35238 0.35458 0.35512 0.35523 0.35612 Eigenvalues --- 0.35626 0.35671 0.35724 0.35898 0.35946 Eigenvalues --- 0.36103 0.38351 0.40278 0.42113 0.42749 Eigenvalues --- 0.43172 0.43443 0.44261 0.45868 0.46029 Eigenvalues --- 0.47073 0.47102 0.47400 0.47696 0.47758 Eigenvalues --- 0.48091 0.48414 0.48600 0.49713 0.51750 Eigenvalues --- 0.52259 0.53384 0.55033 0.56224 0.58244 Eigenvalues --- 0.61577 0.66112 1.29743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.02642026D-04. DidBck=T Rises=T En-DIIS coefs: 0.43895 0.56105 Iteration 1 RMS(Cart)= 0.03450240 RMS(Int)= 0.00031926 Iteration 2 RMS(Cart)= 0.00058094 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30536 -0.00011 0.00065 -0.00122 -0.00057 3.30479 R2 3.24627 -0.00015 0.00065 -0.00125 -0.00061 3.24567 R3 2.56272 -0.00016 0.00057 -0.00106 -0.00050 2.56222 R4 2.53203 0.00037 -0.00110 0.00209 0.00099 2.53302 R5 2.65787 -0.00008 -0.00138 0.00226 0.00088 2.65875 R6 1.84401 0.00040 -0.00006 0.00038 0.00032 1.84434 R7 2.55704 -0.00021 -0.00073 0.00110 0.00037 2.55741 R8 2.74139 0.00095 -0.00032 0.00145 0.00113 2.74252 R9 2.53523 0.00012 0.00104 -0.00166 -0.00062 2.53460 R10 2.44300 0.00020 -0.00085 0.00155 0.00069 2.44370 R11 2.60789 -0.00023 -0.00083 0.00123 0.00040 2.60829 R12 2.49431 0.00021 0.00039 -0.00052 -0.00014 2.49417 R13 2.49340 -0.00005 -0.00152 0.00253 0.00100 2.49440 R14 2.55744 -0.00044 -0.00076 0.00096 0.00020 2.55765 R15 2.18655 0.00005 -0.00022 0.00039 0.00017 2.18672 R16 2.94937 -0.00043 -0.00066 0.00052 -0.00013 2.94924 R17 2.92148 0.00003 -0.00039 0.00070 0.00031 2.92179 R18 2.90056 0.00017 -0.00010 0.00039 0.00029 2.90085 R19 2.89458 -0.00000 -0.00025 0.00042 0.00017 2.89475 R20 2.84923 -0.00022 -0.00060 0.00075 0.00015 2.84938 R21 2.06594 -0.00041 0.00042 -0.00114 -0.00072 2.06522 R22 2.06165 0.00003 0.00015 -0.00023 -0.00008 2.06157 R23 2.05682 0.00040 0.00031 -0.00011 0.00021 2.05702 R24 2.62877 0.00021 -0.00018 0.00048 0.00030 2.62907 R25 2.63420 -0.00002 -0.00031 0.00051 0.00020 2.63440 R26 2.05868 0.00013 0.00001 0.00012 0.00013 2.05882 R27 2.06292 -0.00004 0.00007 -0.00016 -0.00009 2.06282 R28 2.06381 0.00001 0.00010 -0.00016 -0.00006 2.06376 R29 2.61069 0.00010 0.00001 0.00006 0.00007 2.61076 R30 2.62510 0.00010 -0.00009 0.00023 0.00014 2.62524 R31 2.04587 -0.00008 0.00009 -0.00023 -0.00014 2.04572 R32 2.57928 0.00014 0.00014 -0.00014 0.00000 2.57928 R33 2.78655 -0.00011 -0.00027 0.00033 0.00007 2.78662 R34 2.61599 -0.00013 0.00002 -0.00014 -0.00012 2.61587 R35 2.04531 -0.00002 -0.00010 0.00014 0.00005 2.04536 R36 2.61408 -0.00011 -0.00001 -0.00008 -0.00009 2.61399 R37 2.04685 -0.00004 -0.00008 0.00009 0.00001 2.04686 R38 2.04226 -0.00007 0.00008 -0.00020 -0.00013 2.04214 R39 2.03948 -0.00004 -0.00016 0.00022 0.00006 2.03954 R40 2.64312 0.00004 -0.00052 0.00092 0.00039 2.64352 R41 2.64290 -0.00028 -0.00068 0.00091 0.00023 2.64314 R42 2.04202 -0.00008 -0.00017 0.00020 0.00003 2.04205 R43 2.61411 0.00011 0.00011 -0.00010 0.00001 2.61412 R44 2.04869 -0.00004 0.00025 -0.00046 -0.00022 2.04847 R45 2.61571 0.00015 0.00021 -0.00024 -0.00003 2.61567 R46 2.04613 0.00006 0.00034 -0.00052 -0.00017 2.04596 R47 2.64216 -0.00012 -0.00049 0.00073 0.00024 2.64240 R48 2.04824 -0.00003 0.00005 -0.00011 -0.00006 2.04818 R49 2.64035 -0.00004 -0.00030 0.00048 0.00018 2.64053 R50 2.04848 -0.00005 0.00002 -0.00010 -0.00007 2.04840 R51 2.71043 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-0.00007 2.14336 A56 2.21171 -0.00045 -0.00108 0.00102 -0.00006 2.21165 A57 1.92395 0.00002 0.00034 -0.00055 -0.00021 1.92373 A58 2.11144 -0.00009 0.00015 -0.00043 -0.00028 2.11116 A59 2.24778 0.00006 -0.00049 0.00098 0.00049 2.24827 A60 2.06937 -0.00005 0.00025 -0.00047 -0.00022 2.06915 A61 2.08463 -0.00003 0.00045 -0.00080 -0.00035 2.08429 A62 2.12918 0.00008 -0.00070 0.00127 0.00057 2.12975 A63 2.12350 0.00017 0.00137 -0.00205 -0.00068 2.12282 A64 2.08450 -0.00013 -0.00125 0.00191 0.00066 2.08516 A65 2.07518 -0.00004 -0.00012 0.00014 0.00002 2.07520 A66 1.99931 0.00062 0.00204 -0.00246 -0.00043 1.99889 A67 2.12619 -0.00029 -0.00075 0.00082 0.00007 2.12626 A68 2.15767 -0.00033 -0.00129 0.00165 0.00036 2.15803 A69 2.10852 0.00002 0.00013 -0.00017 -0.00005 2.10847 A70 2.09939 0.00001 -0.00038 0.00067 0.00029 2.09968 A71 2.07524 -0.00003 0.00025 -0.00049 -0.00024 2.07500 A72 2.10686 0.00005 -0.00042 0.00078 0.00035 2.10722 A73 2.07224 -0.00000 -0.00117 0.00200 0.00082 2.07306 A74 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-0.00026 -0.00015 0.00055 D117 -0.00119 0.00000 -0.00015 0.00027 0.00012 -0.00107 D118 -3.14116 0.00000 0.00007 -0.00003 0.00004 -3.14112 D119 3.13636 -0.00000 -0.00028 0.00043 0.00016 3.13651 D120 -0.00362 0.00000 -0.00005 0.00013 0.00008 -0.00354 D121 0.00213 -0.00000 0.00005 -0.00011 -0.00005 0.00208 D122 -3.14108 -0.00001 -0.00017 0.00020 0.00003 -3.14105 D123 -3.14059 0.00000 0.00024 -0.00038 -0.00014 -3.14073 D124 -0.00062 -0.00000 0.00002 -0.00007 -0.00006 -0.00068 Item Value Threshold Converged? Maximum Force 0.001299 0.000002 NO RMS Force 0.000279 0.000001 NO Maximum Displacement 0.218128 0.000006 NO RMS Displacement 0.034543 0.000004 NO Predicted change in Energy=-1.028277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749796 -1.746070 2.572990 2 9 0 -3.551764 -1.038104 1.751894 3 9 0 -7.002747 -1.084647 -1.404885 4 8 0 -0.854623 0.255278 -1.277692 5 7 0 -2.119451 2.039727 0.701976 6 7 0 1.541869 -1.031264 0.248947 7 7 0 -1.829226 2.744419 -0.416355 8 7 0 -3.503486 3.732136 0.714252 9 7 0 8.622917 0.993605 -1.656941 10 6 0 -1.546440 -0.218893 -0.148065 11 6 0 -0.889616 -1.573187 0.264443 12 6 0 -1.409309 0.809286 0.998498 13 6 0 -3.026500 -0.453030 -0.481267 14 6 0 -0.805663 -2.534755 -0.925033 15 6 0 0.475875 -1.401478 0.880478 16 6 0 -3.958451 -0.850628 0.472114 17 6 0 -3.505379 -0.278818 -1.778857 18 6 0 2.648965 -0.988466 1.072104 19 6 0 -5.294612 -1.070055 0.197840 20 6 0 -4.839065 -0.487153 -2.107186 21 6 0 -3.121893 2.644089 1.356818 22 6 0 2.406665 -1.342874 2.367720 23 6 0 -5.711771 -0.879463 -1.108235 24 6 0 3.943433 -0.572820 0.501073 25 6 0 -2.687117 3.746133 -0.365177 26 6 0 5.128875 -0.646789 1.240088 27 6 0 3.993739 -0.090594 -0.810894 28 6 0 6.332804 -0.244584 0.690187 29 6 0 5.193553 0.313186 -1.370621 30 6 0 6.370574 0.239212 -0.621208 31 6 0 7.616818 0.656643 -1.195153 32 1 0 -1.538586 -2.007566 1.028980 33 1 0 -0.352204 1.044233 1.130673 34 1 0 -1.810975 0.416601 1.930892 35 1 0 -0.143632 -2.127502 -1.688462 36 1 0 -1.792417 -2.696056 -1.363082 37 1 0 -0.412405 -3.500133 -0.599362 38 1 0 -1.025622 1.213150 -1.353726 39 1 0 -2.798411 0.020756 -2.541986 40 1 0 -5.981649 -1.377240 0.975731 41 1 0 -5.203942 -0.350596 -3.117849 42 1 0 -3.529301 2.264280 2.282870 43 1 0 3.094982 -1.383511 3.198029 44 1 0 -2.718457 4.509176 -1.129697 45 1 0 5.118199 -1.029423 2.254261 46 1 0 3.075560 -0.037065 -1.382093 47 1 0 7.247026 -0.306037 1.269108 48 1 0 5.224660 0.687711 -2.387358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436083 0.000000 3 F 8.738587 4.677254 0.000000 4 O 4.626803 4.257440 6.293728 0.000000 5 N 5.105441 3.553433 6.168237 2.950107 0.000000 6 N 2.557245 5.310743 8.703360 3.119132 4.800154 7 N 5.979300 4.687848 6.511855 2.808483 1.353323 8 N 7.180255 4.882030 6.319570 4.803422 2.186310 9 N 9.347950 12.805110 15.765280 9.513817 11.047956 10 C 3.874159 2.881367 5.665723 1.406949 2.480378 11 C 2.836715 3.096104 6.355761 2.392214 3.841494 12 C 3.697378 2.927553 6.375718 2.407414 1.451279 13 C 5.026017 2.367535 4.130684 2.419307 2.904589 14 C 3.908662 4.116670 6.382549 2.812658 5.029819 15 C 1.748821 4.136820 7.826433 3.028656 4.313869 16 C 5.232885 1.355868 3.584080 3.730764 3.433498 17 C 6.260823 3.611768 3.608435 2.750079 3.667557 18 C 2.536428 6.238078 9.964952 4.398131 5.660807 19 C 6.529410 2.335300 2.342363 4.862839 4.472867 20 C 7.397586 4.105263 2.351967 4.137033 4.655406 21 C 5.978507 3.728193 6.049091 4.217532 1.341254 22 C 1.717533 5.997917 10.140822 5.145786 5.890876 23 C 7.486940 3.587636 1.340418 4.990816 4.970241 24 C 3.983550 7.613082 11.122657 5.183733 6.604871 25 C 7.114034 5.302690 6.560647 4.046825 2.091143 26 C 4.707588 8.704514 12.424326 6.554021 7.748882 27 C 4.971362 8.024978 11.057291 4.883046 6.648168 28 C 6.080246 9.973043 13.525234 7.468702 8.755503 29 C 6.288051 9.383851 12.276190 6.049166 7.794654 30 C 6.762943 10.281826 13.461519 7.254978 8.779134 31 C 8.193163 11.674523 14.724394 8.481345 10.015336 32 H 2.772911 2.348478 6.052482 3.302878 4.101819 33 H 3.328735 3.867716 7.429058 2.583621 2.073150 34 H 3.412768 2.275643 6.351035 3.351962 2.059109 35 H 4.370775 4.963688 6.943733 2.520293 5.194598 36 H 4.781002 3.942992 5.453983 3.097922 5.176780 37 H 3.806739 4.630936 7.065130 3.841718 5.941172 38 H 5.227637 4.592865 6.403789 0.975982 2.470951 39 H 6.471045 4.486216 4.493480 2.330612 3.880788 40 H 6.928176 2.573282 2.606834 5.833475 5.164027 41 H 8.353441 5.188136 2.590131 4.761285 5.460658 42 H 5.871776 3.344873 6.072863 4.885447 2.130100 43 H 2.453981 6.811010 11.101364 6.190080 6.718568 44 H 8.053991 6.306368 7.051363 4.646658 3.132413 45 H 4.438256 8.684509 12.661348 7.056893 8.013291 46 H 4.896177 7.399011 10.132631 3.942423 5.970305 47 H 6.781431 10.834338 14.519384 8.511051 9.672391 48 H 7.110046 9.855834 12.394192 6.194840 8.081331 6 7 8 9 10 6 N 0.000000 7 N 5.105163 0.000000 8 N 6.954286 2.248779 0.000000 9 N 7.607480 10.670131 12.655898 0.000000 10 C 3.217952 2.988840 4.492689 10.351940 0.000000 11 C 2.491192 4.470802 5.931366 10.038347 1.560671 12 C 3.557935 2.433696 3.606858 10.379349 1.546145 13 C 4.662356 3.414873 4.378629 11.797621 1.535064 14 C 3.024834 5.401491 7.017081 10.093717 2.552576 15 C 1.293148 4.917695 6.497456 8.862799 2.558547 16 C 5.507808 4.271690 4.611653 12.892823 2.569341 17 C 5.491163 3.715623 4.722642 12.195470 2.549611 18 C 1.380246 6.016986 7.763040 6.860349 4.436493 19 C 6.836782 5.190024 5.151296 14.191424 3.859135 20 C 6.823762 4.728752 5.248494 13.550657 3.840767 21 C 6.040387 2.196632 1.319981 12.237132 3.597693 22 C 2.309583 6.511513 7.963640 7.765231 4.818667 23 C 7.381076 5.355873 5.428151 14.466953 4.325305 24 C 2.457895 6.720813 8.604341 5.385933 5.539435 25 C 6.409757 1.319858 1.353448 11.711614 4.131550 26 C 3.741230 7.915761 9.693769 4.826178 6.831537 27 C 2.831924 6.488442 8.552644 4.829137 5.581164 28 C 4.875102 8.762266 10.609783 3.505244 7.923750 29 C 4.214896 7.492726 9.574675 3.507917 6.870608 30 C 5.068301 8.576407 10.558458 2.591312 7.944359 31 C 6.468344 9.705312 11.694685 1.157163 9.264354 32 H 3.324277 4.975422 6.074872 10.930569 2.141226 33 H 2.944935 2.732310 4.162788 9.398199 2.157975 34 H 4.020798 3.305848 3.916321 11.048601 2.189954 35 H 2.792169 5.309906 7.169171 9.305626 2.825506 36 H 4.060496 5.522356 6.968840 11.053467 2.770038 37 H 3.261000 6.405880 7.974088 10.146388 3.500891 38 H 3.768018 1.967035 4.094098 9.655798 1.943094 39 H 5.266316 3.588310 4.987441 11.496802 2.712143 40 H 7.566454 6.014033 5.684662 15.028147 4.719721 41 H 7.569979 5.316568 5.851944 13.968648 4.713203 42 H 6.380769 3.225926 2.148448 12.837956 4.000916 43 H 3.351615 7.372340 8.710842 7.731719 5.839134 44 H 7.123729 2.100942 2.149468 11.885452 4.969090 45 H 4.100173 8.345105 9.968827 5.627894 7.130605 46 H 2.449680 5.720684 7.866726 5.648981 4.787355 47 H 5.840848 9.722367 11.497314 3.484811 8.907358 48 H 4.844372 7.607379 9.750336 3.489301 7.189170 11 12 13 14 15 11 C 0.000000 12 C 2.546585 0.000000 13 C 2.525294 2.529516 0.000000 14 C 1.531834 3.904737 3.076138 0.000000 15 C 1.507829 2.907804 3.875633 2.487273 0.000000 16 C 3.159584 3.087154 1.391241 3.837757 4.487031 17 C 3.562679 3.645707 1.394064 3.620322 4.917602 18 C 3.676380 4.439247 5.908515 4.279488 2.220274 19 C 4.434136 4.389596 2.446679 4.853540 5.820168 20 C 4.733100 4.805127 2.435193 4.675306 6.165282 21 C 4.895075 2.535318 3.602749 6.114916 5.434836 22 C 3.916924 4.590013 6.199019 4.752037 2.437883 23 C 5.061490 5.079506 2.790272 5.181067 6.520310 24 C 4.941163 5.550630 7.039837 5.332624 3.585328 25 C 5.650008 3.481015 4.214454 6.580491 6.168797 26 C 6.167036 6.702714 8.337311 6.593247 4.727503 27 C 5.215515 5.768589 7.037313 5.387134 4.117587 28 C 7.355936 7.819592 9.434635 7.668868 5.973126 29 C 6.575468 7.032541 8.303452 6.655818 5.501273 30 C 7.535219 7.967121 9.423576 7.699713 6.300349 31 C 8.914145 9.290123 10.724795 9.010892 7.716034 32 H 1.092870 2.819982 2.628938 2.152503 2.108897 33 H 2.808924 1.090936 3.462948 4.152193 2.594189 34 H 2.754127 1.088529 2.837652 4.228175 3.104588 35 H 2.162775 4.176891 3.545717 1.089479 2.740502 36 H 2.173643 4.243967 2.707716 1.091599 3.443057 37 H 2.164950 4.702985 4.016501 1.092094 2.717226 38 H 3.225002 2.417287 2.746061 3.778749 3.752657 39 H 3.749692 3.884123 2.126749 3.621631 4.945397 40 H 5.145204 5.068304 3.421975 5.634144 6.458272 41 H 5.616763 5.717418 3.421010 5.378089 7.025047 42 H 5.076233 2.874192 3.908584 6.382757 5.607666 43 H 4.951660 5.471283 7.202469 5.791377 3.497298 44 H 6.502570 4.464556 5.013864 7.301892 7.012873 45 H 6.352078 6.896822 8.611124 6.889563 4.855602 46 H 4.559974 5.147579 6.182204 4.638022 3.706644 47 H 8.295780 8.732086 10.422608 8.638706 6.870190 48 H 7.037619 7.449051 8.544947 6.991958 6.131429 16 17 18 19 20 16 C 0.000000 17 C 2.366244 0.000000 18 C 6.636033 6.819642 0.000000 19 C 1.381557 2.781140 7.991959 0.000000 20 C 2.749615 1.389216 8.150446 2.420835 0.000000 21 C 3.700754 4.303824 6.824904 4.456322 4.975207 22 C 6.659605 7.299218 1.364894 8.005778 8.559068 23 C 2.360607 2.382997 8.641045 1.384261 1.383267 24 C 7.906819 7.795467 1.474614 9.256385 9.162020 25 C 4.842268 4.343762 7.277084 5.505605 5.058279 26 C 9.121997 9.154222 2.508968 10.484013 10.516157 27 C 8.090803 7.563674 2.481990 9.394166 8.936222 28 C 10.311391 10.143333 3.777551 11.667074 11.519322 29 C 9.407939 8.728605 3.759805 10.694626 10.091407 30 C 10.443748 9.957056 4.269060 11.766970 11.331008 31 C 11.791459 11.176720 5.703193 13.100647 12.541495 32 H 2.739408 3.839374 4.309989 3.959476 4.800036 33 H 4.126647 4.489804 3.625232 5.455987 5.741149 34 H 2.888867 4.137251 4.754240 4.165254 5.127589 35 H 4.566327 3.837597 4.088609 5.586495 4.991309 36 H 3.386038 2.991680 5.345266 4.164820 3.836014 37 H 4.554381 4.618936 4.298168 5.511511 5.562994 38 H 4.024221 2.925047 4.922839 5.083764 4.242768 39 H 3.345117 1.082551 6.614686 3.863617 2.147392 40 H 2.150414 3.863443 8.639903 1.082357 3.406190 41 H 3.832638 2.164063 8.923604 3.394059 1.083154 42 H 3.628451 4.792237 7.086415 4.310622 5.344011 43 H 7.580600 8.339935 2.207839 8.915418 9.586338 44 H 5.729824 4.895461 7.992572 6.287030 5.515049 45 H 9.251680 9.549635 2.737935 10.614007 10.884088 46 H 7.319650 6.597319 2.666501 8.580386 7.960504 47 H 11.246978 11.176093 4.652601 12.610473 12.550130 48 H 9.740257 8.804433 4.627273 10.973973 10.135944 21 22 23 24 25 21 C 0.000000 22 C 6.890773 0.000000 23 C 5.019898 8.843417 0.000000 24 C 7.810226 2.537521 9.793205 0.000000 25 C 2.090166 7.701514 5.576451 7.960397 0.000000 26 C 8.883619 3.027625 11.094520 1.398889 9.108478 27 C 7.925256 3.767041 9.742056 1.398688 7.717057 28 C 9.908589 4.408506 12.194638 2.419215 9.919606 29 C 9.056416 4.948179 10.973484 2.418894 8.654536 30 C 9.990143 5.210495 12.143793 2.794624 9.716265 31 C 11.215276 6.621014 13.417096 4.228773 10.789109 32 H 4.924656 4.218892 4.822425 5.691196 6.030576 33 H 3.206534 3.852262 6.118682 4.632899 3.871646 34 H 2.647597 4.590759 5.111974 6.011368 4.138277 35 H 6.396237 4.855129 5.735716 4.890317 6.536053 36 H 6.138609 5.777740 4.327389 6.393996 6.580129 37 H 6.994243 4.626499 5.933814 5.362223 7.598521 38 H 3.713352 5.671244 5.138024 5.596559 3.186502 39 H 4.710328 7.284059 3.369526 7.420579 4.316170 40 H 4.949194 8.503095 2.159521 9.968934 6.237061 41 H 5.772842 9.433844 2.139191 9.839737 5.540289 42 H 1.080652 6.946542 5.113305 8.189364 3.149176 43 H 7.632900 1.079280 9.816154 2.941201 8.511307 44 H 3.134336 8.529085 6.164237 8.536209 1.080605 45 H 9.066378 2.731948 11.340948 2.159220 9.517895 46 H 7.286881 4.026618 8.831864 2.141623 6.968152 47 H 10.780790 5.070609 13.187532 3.402173 10.852565 48 H 9.354743 5.888560 11.121948 3.401987 8.720056 26 27 28 29 30 26 C 0.000000 27 C 2.409235 0.000000 28 C 1.383331 2.783555 0.000000 29 C 2.782363 1.384155 2.419903 0.000000 30 C 2.406499 2.407093 1.398300 1.397309 0.000000 31 C 3.717418 3.719236 2.452633 2.453766 1.434150 32 H 6.808180 6.137307 8.073516 7.514364 8.386057 33 H 5.737052 4.893336 6.822347 6.127505 6.993776 34 H 7.054753 6.439670 8.264240 7.744295 8.572190 35 H 6.210335 4.694355 7.151754 5.877374 7.012507 36 H 7.673349 6.369690 8.731830 7.606535 8.706354 37 H 6.498533 5.575286 7.599959 6.823709 7.745449 38 H 6.932899 5.214250 7.774896 6.283976 7.495923 39 H 8.808608 7.010163 9.690017 8.082641 9.370560 40 H 11.137647 10.215471 12.369729 11.543312 12.559480 41 H 11.218131 9.486147 12.149439 10.564152 11.855400 42 H 9.193788 8.468349 10.300105 9.656239 10.513900 43 H 2.917707 4.307071 4.250873 5.306161 5.286710 44 H 9.684032 8.143285 10.384389 8.959033 10.054931 45 H 1.084005 3.397202 2.130156 3.866270 3.383223 46 H 3.385809 1.082676 3.866141 2.146789 3.392992 47 H 2.145581 3.867389 1.083849 3.401230 2.153778 48 H 3.866320 2.146198 3.401241 1.083969 2.152569 31 32 33 34 35 31 C 0.000000 32 H 9.791129 0.000000 33 H 8.310536 3.275870 0.000000 34 H 9.935445 2.600814 1.778282 0.000000 35 H 8.259504 3.056922 4.248639 4.727814 0.000000 36 H 9.990120 2.502081 4.720465 4.532025 1.774153 37 H 9.061025 2.479422 4.862911 4.868161 1.772708 38 H 8.661791 4.038988 2.579585 3.469868 3.471298 39 H 10.521184 4.295701 4.529885 4.597648 3.520137 40 H 13.920048 4.487868 6.130105 4.639474 6.460902 41 H 13.003199 5.777246 6.598094 6.131117 5.550430 42 H 11.786310 4.876870 3.593051 2.547636 6.820702 43 H 6.626408 5.154045 4.695849 5.377217 5.909310 44 H 11.030150 6.965623 4.765947 5.190365 7.140549 45 H 4.580870 6.838922 5.957164 7.085831 6.666161 46 H 4.597739 5.566550 4.385517 5.921141 3.850583 47 H 2.671345 8.952086 7.719501 9.110849 8.166198 48 H 2.672964 8.042225 6.603413 8.259598 6.101839 36 37 38 39 40 36 H 0.000000 37 H 1.770379 0.000000 38 H 3.983711 4.812498 0.000000 39 H 3.127764 4.675839 2.444698 0.000000 40 H 4.975840 6.164744 6.057944 4.945880 0.000000 41 H 4.496542 6.262682 4.797477 2.501219 4.291413 42 H 6.396457 7.158963 4.538514 5.370925 4.580752 43 H 6.812722 5.585878 6.666371 8.345767 9.344725 44 H 7.268245 8.351536 3.712097 4.706046 7.052031 45 H 7.976180 6.695905 7.469486 9.315555 11.178651 46 H 5.546872 4.977088 4.287602 5.987673 9.454545 47 H 9.713504 8.506487 8.810442 10.749048 13.275217 48 H 7.857378 7.246480 6.356926 8.052230 11.880899 41 42 43 44 45 41 H 0.000000 42 H 6.229748 0.000000 43 H 10.479951 7.617416 0.000000 44 H 5.809283 4.164449 9.340720 0.000000 45 H 11.656198 9.253569 2.260416 10.175481 0.000000 46 H 8.465299 7.896349 4.773972 7.369032 4.287215 47 H 13.201287 11.124903 4.703313 11.324813 2.454734 48 H 10.505591 10.046315 6.326297 8.903843 4.950202 46 47 48 46 H 0.000000 47 H 4.949985 0.000000 48 H 2.480825 4.295025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2752318 0.0627368 0.0596739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4553391140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.002718 0.005983 0.002157 Rot= 1.000000 -0.000276 -0.000008 0.000348 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3570 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3277 2886. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76696157 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000168961 -0.000028257 0.000072369 2 9 -0.000030776 -0.000135177 0.000044628 3 9 0.000014976 -0.000023148 0.000019887 4 8 0.000005603 0.000237138 0.000134574 5 7 0.000279099 0.000456047 -0.000537258 6 7 0.000231848 0.000157444 0.000054530 7 7 0.000615276 -0.000865521 -0.000489662 8 7 -0.000506204 0.000250160 0.000367057 9 7 -0.000139924 -0.000046110 0.000064386 10 6 -0.000061002 -0.000070161 0.000195974 11 6 -0.000035572 0.000342398 -0.000281950 12 6 0.000136971 0.000007618 -0.000110025 13 6 -0.000038813 0.000168704 -0.000168459 14 6 0.000045604 0.000114273 0.000051132 15 6 0.000256742 0.000128152 -0.000002773 16 6 0.000069013 0.000014719 -0.000049931 17 6 0.000179233 -0.000094721 0.000218621 18 6 -0.000195289 -0.000052437 -0.000364689 19 6 -0.000105878 -0.000017530 -0.000112753 20 6 -0.000108266 -0.000056277 0.000074097 21 6 0.000019320 0.000629470 -0.000702739 22 6 -0.000124203 -0.000011410 0.000091353 23 6 0.000019009 0.000051353 -0.000006173 24 6 -0.000062541 0.000056273 -0.000177298 25 6 -0.000031536 -0.000867914 0.001173630 26 6 -0.000123478 0.000057415 -0.000185127 27 6 -0.000140570 -0.000188490 0.000427365 28 6 -0.000108226 0.000072974 -0.000241684 29 6 0.000179650 -0.000044047 0.000239272 30 6 0.000023907 -0.000014478 0.000073239 31 6 0.000331346 0.000100737 -0.000141805 32 1 -0.000217035 -0.000047132 0.000128238 33 1 0.000131718 -0.000096274 -0.000020150 34 1 0.000023591 0.000008828 -0.000021681 35 1 0.000051504 0.000065016 -0.000014384 36 1 -0.000002929 0.000000378 0.000010525 37 1 0.000061597 -0.000023811 -0.000007479 38 1 -0.000266063 -0.000273395 0.000166255 39 1 0.000069431 0.000016105 0.000001018 40 1 0.000016754 0.000014960 -0.000045340 41 1 0.000009731 -0.000001196 0.000060463 42 1 -0.000110457 0.000072202 -0.000041841 43 1 -0.000089356 0.000020190 -0.000034414 44 1 -0.000017786 -0.000042246 0.000102925 45 1 -0.000010877 -0.000022139 0.000012509 46 1 -0.000166940 -0.000041993 0.000010322 47 1 0.000032793 0.000032429 -0.000084339 48 1 0.000057964 -0.000011118 0.000047586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173630 RMS 0.000227485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000347 RMS 0.000205481 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.74D-05 DEPred=-1.03D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.5227D-01 3.6852D-01 Trust test= 6.56D-01 RLast= 1.23D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00249 0.00299 0.00351 0.00672 0.00686 Eigenvalues --- 0.00998 0.01105 0.01246 0.01405 0.01629 Eigenvalues --- 0.01629 0.01666 0.01702 0.01764 0.01805 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02195 0.02211 0.02211 0.02218 0.02223 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02296 Eigenvalues --- 0.02304 0.02305 0.02316 0.02395 0.02456 Eigenvalues --- 0.02516 0.02560 0.02584 0.03817 0.04645 Eigenvalues --- 0.04804 0.05211 0.05475 0.05590 0.05682 Eigenvalues --- 0.05838 0.06431 0.06874 0.09292 0.12656 Eigenvalues --- 0.14060 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16165 0.16887 Eigenvalues --- 0.16966 0.18225 0.18912 0.21785 0.22208 Eigenvalues --- 0.22452 0.22846 0.23301 0.23627 0.23851 Eigenvalues --- 0.24061 0.24425 0.24625 0.24793 0.24995 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26063 0.27241 0.27836 0.28984 0.29256 Eigenvalues --- 0.29802 0.31037 0.32155 0.32796 0.34536 Eigenvalues --- 0.34567 0.34614 0.34730 0.34891 0.35082 Eigenvalues --- 0.35289 0.35446 0.35513 0.35522 0.35623 Eigenvalues --- 0.35666 0.35693 0.35742 0.35893 0.35981 Eigenvalues --- 0.36138 0.38959 0.40367 0.42135 0.42713 Eigenvalues --- 0.43179 0.43335 0.44309 0.45934 0.46258 Eigenvalues --- 0.47072 0.47113 0.47481 0.47714 0.48014 Eigenvalues --- 0.48114 0.48574 0.48661 0.50083 0.51968 Eigenvalues --- 0.52488 0.53143 0.55311 0.55749 0.59692 Eigenvalues --- 0.61973 0.65883 1.29728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.64492318D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.11648 0.24984 0.63368 Iteration 1 RMS(Cart)= 0.02466631 RMS(Int)= 0.00005573 Iteration 2 RMS(Cart)= 0.00017333 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30479 -0.00006 0.00123 -0.00154 -0.00031 3.30448 R2 3.24567 -0.00003 0.00126 -0.00150 -0.00023 3.24544 R3 2.56222 0.00005 0.00108 -0.00121 -0.00013 2.56209 R4 2.53302 -0.00002 -0.00212 0.00246 0.00035 2.53337 R5 2.65875 -0.00038 -0.00233 0.00224 -0.00009 2.65866 R6 1.84434 -0.00024 -0.00035 0.00025 -0.00010 1.84424 R7 2.55741 -0.00079 -0.00115 0.00060 -0.00055 2.55686 R8 2.74252 -0.00040 -0.00136 0.00125 -0.00011 2.74241 R9 2.53460 0.00029 0.00172 -0.00169 0.00003 2.53463 R10 2.44370 -0.00015 -0.00158 0.00171 0.00013 2.44383 R11 2.60829 -0.00049 -0.00129 0.00095 -0.00034 2.60794 R12 2.49417 0.00017 0.00056 -0.00047 0.00009 2.49426 R13 2.49440 -0.00075 -0.00261 0.00239 -0.00022 2.49418 R14 2.55765 -0.00013 -0.00103 0.00099 -0.00005 2.55760 R15 2.18672 -0.00016 -0.00040 0.00040 0.00000 2.18672 R16 2.94924 -0.00073 -0.00063 -0.00073 -0.00136 2.94788 R17 2.92179 -0.00046 -0.00071 0.00003 -0.00068 2.92111 R18 2.90085 -0.00009 -0.00036 0.00032 -0.00005 2.90080 R19 2.89475 -0.00012 -0.00043 0.00029 -0.00014 2.89461 R20 2.84938 -0.00023 -0.00081 0.00051 -0.00029 2.84909 R21 2.06522 0.00024 0.00111 -0.00103 0.00008 2.06530 R22 2.06157 0.00010 0.00024 -0.00012 0.00012 2.06169 R23 2.05702 -0.00003 0.00017 -0.00014 0.00003 2.05705 R24 2.62907 0.00005 -0.00047 0.00064 0.00017 2.62923 R25 2.63440 -0.00029 -0.00053 0.00030 -0.00022 2.63418 R26 2.05882 0.00006 -0.00011 0.00024 0.00014 2.05895 R27 2.06282 -0.00000 0.00016 -0.00019 -0.00004 2.06279 R28 2.06376 0.00004 0.00017 -0.00013 0.00004 2.06380 R29 2.61076 0.00009 -0.00005 0.00017 0.00012 2.61088 R30 2.62524 0.00007 -0.00023 0.00034 0.00011 2.62535 R31 2.04572 0.00005 0.00023 -0.00021 0.00001 2.04574 R32 2.57928 0.00019 0.00016 0.00002 0.00018 2.57946 R33 2.78662 -0.00014 -0.00036 0.00019 -0.00017 2.78644 R34 2.61587 -0.00014 0.00013 -0.00031 -0.00018 2.61570 R35 2.04536 -0.00005 -0.00015 0.00010 -0.00005 2.04531 R36 2.61399 -0.00012 0.00007 -0.00022 -0.00016 2.61384 R37 2.04686 -0.00006 -0.00010 0.00002 -0.00008 2.04679 R38 2.04214 -0.00002 0.00020 -0.00027 -0.00007 2.04206 R39 2.03954 -0.00008 -0.00024 0.00015 -0.00009 2.03946 R40 2.64352 -0.00012 -0.00094 0.00095 0.00001 2.64353 R41 2.64314 -0.00049 -0.00097 0.00054 -0.00043 2.64271 R42 2.04205 -0.00010 -0.00022 0.00009 -0.00012 2.04192 R43 2.61412 0.00015 0.00012 0.00003 0.00015 2.61427 R44 2.04847 0.00002 0.00047 -0.00052 -0.00005 2.04842 R45 2.61567 0.00022 0.00026 -0.00005 0.00021 2.61588 R46 2.04596 0.00013 0.00054 -0.00042 0.00012 2.04608 R47 2.64240 -0.00027 -0.00077 0.00057 -0.00019 2.64221 R48 2.04818 -0.00002 0.00011 -0.00016 -0.00005 2.04813 R49 2.64053 -0.00015 -0.00050 0.00042 -0.00009 2.64045 R50 2.04840 -0.00005 0.00009 -0.00018 -0.00009 2.04831 R51 2.71015 0.00021 0.00082 -0.00067 0.00015 2.71030 A1 1.55997 -0.00025 -0.00141 0.00116 -0.00024 1.55973 A2 1.88301 -0.00055 -0.00006 -0.00134 -0.00140 1.88161 A3 2.10062 -0.00068 -0.00100 0.00017 -0.00083 2.09979 A4 1.90615 0.00036 -0.00033 0.00089 0.00056 1.90671 A5 2.27574 0.00032 0.00125 -0.00103 0.00023 2.27596 A6 1.95932 -0.00012 0.00057 -0.00102 -0.00046 1.95886 A7 1.79647 -0.00088 -0.00192 0.00040 -0.00151 1.79496 A8 1.79507 -0.00080 -0.00195 0.00027 -0.00168 1.79338 A9 1.87311 0.00021 -0.00016 -0.00046 -0.00062 1.87249 A10 1.90463 -0.00030 -0.00124 0.00002 -0.00122 1.90340 A11 1.92967 -0.00014 -0.00018 0.00016 -0.00002 1.92965 A12 1.92168 -0.00018 0.00025 -0.00063 -0.00038 1.92130 A13 1.90794 -0.00002 -0.00089 0.00224 0.00135 1.90929 A14 1.92613 0.00042 0.00215 -0.00131 0.00084 1.92697 A15 1.94179 0.00014 -0.00164 0.00186 0.00022 1.94201 A16 1.97175 -0.00030 -0.00197 0.00067 -0.00129 1.97046 A17 1.85448 0.00002 0.00057 -0.00016 0.00041 1.85489 A18 1.91676 0.00005 -0.00077 0.00058 -0.00018 1.91658 A19 1.90314 0.00002 0.00295 -0.00229 0.00067 1.90381 A20 1.87257 0.00008 0.00121 -0.00094 0.00027 1.87284 A21 1.94861 -0.00070 -0.00070 -0.00047 -0.00117 1.94744 A22 1.89263 0.00014 0.00064 -0.00095 -0.00032 1.89232 A23 1.87581 0.00037 0.00140 -0.00039 0.00102 1.87683 A24 1.89547 0.00003 -0.00264 0.00231 -0.00033 1.89514 A25 1.94182 0.00025 0.00041 0.00036 0.00076 1.94259 A26 1.90866 -0.00009 0.00098 -0.00096 0.00003 1.90869 A27 2.14208 0.00029 0.00143 -0.00123 0.00021 2.14229 A28 2.11085 -0.00028 -0.00145 0.00126 -0.00018 2.11067 A29 2.03025 -0.00001 -0.00001 -0.00002 -0.00003 2.03022 A30 1.92067 -0.00009 -0.00323 0.00344 0.00021 1.92088 A31 1.93352 0.00001 0.00017 -0.00012 0.00006 1.93358 A32 1.92097 0.00003 0.00079 -0.00081 -0.00002 1.92095 A33 1.90005 0.00004 0.00081 -0.00088 -0.00007 1.89998 A34 1.89714 0.00001 0.00081 -0.00105 -0.00023 1.89691 A35 1.89079 0.00001 0.00072 -0.00068 0.00004 1.89083 A36 1.98224 0.00028 0.00071 -0.00023 0.00048 1.98272 A37 2.11158 -0.00014 0.00069 -0.00112 -0.00043 2.11115 A38 2.18903 -0.00014 -0.00130 0.00127 -0.00002 2.18901 A39 2.07763 0.00012 0.00010 0.00010 0.00020 2.07783 A40 2.04375 -0.00007 -0.00004 -0.00011 -0.00015 2.04360 A41 2.16181 -0.00005 -0.00007 0.00001 -0.00006 2.16176 A42 2.13061 0.00003 -0.00015 0.00022 0.00006 2.13067 A43 2.05601 -0.00007 -0.00235 0.00263 0.00027 2.05629 A44 2.09653 0.00004 0.00251 -0.00284 -0.00034 2.09619 A45 1.99948 0.00003 -0.00044 0.00057 0.00014 1.99961 A46 2.07363 -0.00035 -0.00220 0.00179 -0.00042 2.07321 A47 2.21007 0.00032 0.00263 -0.00236 0.00027 2.21034 A48 2.04530 0.00003 0.00067 -0.00070 -0.00004 2.04527 A49 2.11332 0.00000 0.00024 -0.00025 -0.00002 2.11330 A50 2.12456 -0.00003 -0.00090 0.00095 0.00005 2.12461 A51 2.06865 0.00004 0.00086 -0.00092 -0.00006 2.06858 A52 2.12353 -0.00001 0.00066 -0.00078 -0.00012 2.12341 A53 2.09101 -0.00003 -0.00152 0.00170 0.00018 2.09119 A54 1.92817 0.00033 0.00152 -0.00084 0.00068 1.92885 A55 2.14336 -0.00004 -0.00035 0.00039 0.00004 2.14340 A56 2.21165 -0.00029 -0.00117 0.00044 -0.00072 2.21092 A57 1.92373 0.00005 0.00057 -0.00049 0.00009 1.92382 A58 2.11116 -0.00007 0.00041 -0.00072 -0.00030 2.11085 A59 2.24827 0.00002 -0.00098 0.00120 0.00022 2.24849 A60 2.06915 -0.00001 0.00048 -0.00057 -0.00009 2.06906 A61 2.08429 0.00005 0.00082 -0.00085 -0.00003 2.08426 A62 2.12975 -0.00004 -0.00130 0.00141 0.00012 2.12987 A63 2.12282 0.00037 0.00215 -0.00168 0.00047 2.12329 A64 2.08516 -0.00030 -0.00200 0.00168 -0.00032 2.08484 A65 2.07520 -0.00007 -0.00015 0.00001 -0.00015 2.07505 A66 1.99889 0.00100 0.00268 -0.00072 0.00196 2.00084 A67 2.12626 -0.00046 -0.00090 0.00000 -0.00090 2.12536 A68 2.15803 -0.00054 -0.00177 0.00072 -0.00105 2.15698 A69 2.10847 0.00005 0.00018 -0.00010 0.00008 2.10855 A70 2.09968 -0.00004 -0.00069 0.00070 0.00002 2.09970 A71 2.07500 -0.00001 0.00050 -0.00059 -0.00010 2.07491 A72 2.10722 -0.00000 -0.00079 0.00089 0.00010 2.10732 A73 2.07306 -0.00011 -0.00205 0.00203 -0.00002 2.07304 A74 2.10291 0.00011 0.00284 -0.00292 -0.00008 2.10283 A75 2.09084 0.00009 0.00099 -0.00093 0.00006 2.09090 A76 2.10051 0.00005 0.00113 -0.00110 0.00003 2.10054 A77 2.09182 -0.00014 -0.00212 0.00203 -0.00008 2.09174 A78 2.09190 0.00016 0.00184 -0.00176 0.00008 2.09199 A79 2.10014 -0.00002 0.00029 -0.00033 -0.00004 2.10010 A80 2.09114 -0.00014 -0.00214 0.00209 -0.00004 2.09110 A81 2.09273 -0.00024 -0.00207 0.00190 -0.00017 2.09256 A82 2.09382 0.00010 0.00068 -0.00057 0.00011 2.09393 A83 2.09663 0.00013 0.00139 -0.00133 0.00006 2.09670 A84 3.14044 -0.00000 -0.00025 0.00028 0.00002 3.14046 A85 3.14106 0.00000 -0.00003 0.00011 0.00008 3.14114 D1 0.00657 -0.00000 -0.00024 0.00010 -0.00014 0.00642 D2 3.12210 0.00004 0.00416 -0.00293 0.00122 3.12331 D3 -0.00448 -0.00002 -0.00036 -0.00012 -0.00048 -0.00497 D4 3.13134 -0.00002 -0.00023 -0.00022 -0.00045 3.13089 D5 -2.79521 -0.00000 0.00469 -0.00544 -0.00076 -2.79596 D6 -0.71318 -0.00027 0.00421 -0.00645 -0.00223 -0.71541 D7 1.40844 -0.00003 0.00596 -0.00796 -0.00200 1.40644 D8 3.10691 0.00005 -0.00040 0.00134 0.00093 3.10784 D9 0.00092 0.00009 0.00149 0.00064 0.00213 0.00305 D10 -0.99912 0.00020 -0.00049 0.00485 0.00436 -0.99477 D11 1.08849 -0.00010 -0.00377 0.00680 0.00303 1.09152 D12 -3.13314 0.00008 -0.00149 0.00495 0.00346 -3.12969 D13 2.09833 0.00014 -0.00289 0.00576 0.00287 2.10120 D14 -2.09725 -0.00015 -0.00617 0.00772 0.00155 -2.09570 D15 -0.03569 0.00002 -0.00389 0.00586 0.00197 -0.03372 D16 -0.00583 -0.00008 -0.00127 -0.00057 -0.00184 -0.00767 D17 3.14136 -0.00008 -0.00294 0.00185 -0.00109 3.14027 D18 -3.10709 -0.00000 0.00094 -0.00140 -0.00045 -3.10754 D19 0.04010 -0.00000 -0.00073 0.00102 0.00029 0.04040 D20 -0.00669 0.00002 0.00076 -0.00004 0.00073 -0.00596 D21 -3.12086 -0.00003 -0.00389 0.00320 -0.00070 -3.12156 D22 0.00316 -0.00004 -0.00107 -0.00006 -0.00113 0.00202 D23 -3.13322 -0.00001 0.00010 -0.00026 -0.00016 -3.13338 D24 0.00428 -0.00008 -0.00129 -0.00052 -0.00181 0.00248 D25 3.14157 -0.00004 -0.00113 0.00052 -0.00061 3.14096 D26 0.00785 0.00002 0.00043 0.00023 0.00067 0.00852 D27 -3.13961 0.00002 0.00219 -0.00230 -0.00011 -3.13972 D28 -0.00767 0.00004 0.00057 0.00020 0.00076 -0.00691 D29 3.13832 -0.00001 0.00040 -0.00086 -0.00046 3.13786 D30 -0.90896 0.00003 0.01466 0.00116 0.01582 -0.89315 D31 1.25634 -0.00002 0.01090 0.00387 0.01478 1.27112 D32 -2.97822 -0.00008 0.01165 0.00300 0.01465 -2.96357 D33 -2.98002 0.00037 0.01611 0.00175 0.01786 -2.96216 D34 -0.81471 0.00032 0.01235 0.00447 0.01682 -0.79790 D35 1.23391 0.00026 0.01310 0.00359 0.01669 1.25060 D36 1.18448 -0.00002 0.01385 0.00234 0.01619 1.20067 D37 -2.93340 -0.00008 0.01009 0.00506 0.01515 -2.91825 D38 -0.88477 -0.00013 0.01085 0.00418 0.01502 -0.86975 D39 1.18549 -0.00028 -0.00962 -0.00629 -0.01591 1.16958 D40 -0.90044 -0.00005 -0.00828 -0.00632 -0.01459 -0.91504 D41 -3.00204 -0.00012 -0.00803 -0.00685 -0.01489 -3.01693 D42 -3.04607 -0.00031 -0.01040 -0.00720 -0.01761 -3.06367 D43 1.15118 -0.00008 -0.00906 -0.00723 -0.01629 1.13489 D44 -0.95042 -0.00015 -0.00882 -0.00777 -0.01658 -0.96700 D45 -0.93827 -0.00018 -0.00995 -0.00567 -0.01562 -0.95390 D46 -3.02421 0.00005 -0.00861 -0.00569 -0.01430 -3.03851 D47 1.15738 -0.00002 -0.00837 -0.00623 -0.01460 1.14278 D48 -3.07733 0.00002 -0.00597 0.00884 0.00288 -3.07445 D49 0.06901 0.00009 -0.00161 0.00483 0.00322 0.07223 D50 1.14753 -0.00014 -0.00512 0.00795 0.00282 1.15035 D51 -1.98932 -0.00007 -0.00077 0.00393 0.00316 -1.98615 D52 -0.96846 -0.00017 -0.00623 0.00811 0.00188 -0.96657 D53 2.17788 -0.00010 -0.00187 0.00410 0.00222 2.18011 D54 1.12421 -0.00013 -0.00303 0.00044 -0.00259 1.12162 D55 -0.97784 -0.00012 -0.00205 -0.00064 -0.00269 -0.98052 D56 -3.06853 -0.00015 -0.00356 0.00080 -0.00276 -3.07130 D57 -1.07194 0.00013 0.00126 -0.00221 -0.00095 -1.07289 D58 3.10920 0.00013 0.00224 -0.00329 -0.00104 3.10815 D59 1.01850 0.00010 0.00073 -0.00185 -0.00112 1.01738 D60 -3.11919 -0.00001 -0.00149 -0.00007 -0.00156 -3.12075 D61 1.06194 -0.00001 -0.00050 -0.00115 -0.00165 1.06029 D62 -1.02875 -0.00004 -0.00202 0.00029 -0.00173 -1.03048 D63 1.94945 -0.00007 -0.00148 -0.00003 -0.00152 1.94793 D64 -1.22146 -0.00002 0.00349 -0.00347 0.00002 -1.22144 D65 -2.15476 -0.00007 -0.00565 0.00334 -0.00231 -2.15707 D66 0.95752 -0.00002 -0.00068 -0.00010 -0.00078 0.95674 D67 -0.08851 0.00002 -0.00184 0.00038 -0.00146 -0.08997 D68 3.02377 0.00008 0.00313 -0.00306 0.00007 3.02384 D69 0.00302 -0.00004 0.00126 -0.00116 0.00009 0.00312 D70 -3.13963 0.00003 0.00267 -0.00260 0.00006 -3.13957 D71 3.14008 -0.00010 -0.00292 0.00269 -0.00023 3.13984 D72 -0.00258 -0.00003 -0.00151 0.00124 -0.00026 -0.00284 D73 3.13894 -0.00002 -0.00262 0.00268 0.00006 3.13900 D74 0.00605 -0.00003 -0.00279 0.00317 0.00038 0.00643 D75 0.00180 0.00004 0.00146 -0.00108 0.00038 0.00218 D76 -3.13109 0.00003 0.00129 -0.00059 0.00070 -3.13039 D77 -3.14136 0.00007 0.00190 -0.00196 -0.00006 -3.14142 D78 0.00098 0.00005 0.00140 -0.00147 -0.00007 0.00092 D79 0.00127 0.00000 0.00051 -0.00054 -0.00003 0.00125 D80 -3.13957 -0.00001 0.00001 -0.00005 -0.00004 -3.13960 D81 0.00018 -0.00002 -0.00045 0.00026 -0.00020 -0.00002 D82 -3.14074 -0.00001 -0.00067 0.00069 0.00002 -3.14071 D83 3.13288 -0.00000 -0.00031 -0.00022 -0.00053 3.13235 D84 -0.00804 -0.00000 -0.00052 0.00022 -0.00031 -0.00835 D85 0.00185 0.00004 0.00087 0.00013 0.00100 0.00285 D86 -3.13340 0.00004 0.00072 0.00024 0.00097 -3.13243 D87 3.13775 -0.00000 -0.00043 0.00036 -0.00007 3.13768 D88 0.00250 -0.00000 -0.00057 0.00047 -0.00011 0.00240 D89 -3.01840 -0.00002 -0.00013 -0.00068 -0.00081 -3.01921 D90 0.12429 -0.00003 0.00000 -0.00103 -0.00102 0.12327 D91 0.12910 0.00002 0.00121 -0.00091 0.00030 0.12940 D92 -3.01139 0.00001 0.00134 -0.00126 0.00009 -3.01131 D93 -3.14151 -0.00001 -0.00039 0.00018 -0.00022 3.14146 D94 0.00091 0.00002 0.00060 -0.00038 0.00023 0.00114 D95 -0.00067 0.00000 0.00011 -0.00031 -0.00020 -0.00088 D96 -3.14144 0.00004 0.00111 -0.00087 0.00024 -3.14120 D97 3.14082 0.00002 0.00038 -0.00005 0.00033 3.14114 D98 -0.00161 -0.00001 -0.00063 0.00051 -0.00012 -0.00173 D99 -0.00143 0.00002 0.00059 -0.00048 0.00011 -0.00133 D100 3.13932 -0.00002 -0.00042 0.00008 -0.00034 3.13899 D101 -3.13466 -0.00000 0.00039 -0.00055 -0.00016 -3.13482 D102 0.01546 0.00000 0.00104 -0.00114 -0.00010 0.01536 D103 0.00584 0.00000 0.00026 -0.00020 0.00006 0.00589 D104 -3.12723 0.00001 0.00091 -0.00080 0.00011 -3.12712 D105 3.13571 0.00000 -0.00056 0.00071 0.00015 3.13586 D106 -0.00433 -0.00000 -0.00086 0.00098 0.00012 -0.00421 D107 -0.00481 -0.00000 -0.00043 0.00037 -0.00006 -0.00487 D108 3.13833 -0.00001 -0.00073 0.00064 -0.00009 3.13824 D109 -0.00293 -0.00000 0.00009 -0.00012 -0.00003 -0.00296 D110 -3.14049 0.00000 0.00027 -0.00022 0.00005 -3.14044 D111 3.13025 -0.00001 -0.00055 0.00047 -0.00008 3.13017 D112 -0.00731 -0.00000 -0.00037 0.00037 -0.00000 -0.00731 D113 0.00090 0.00000 0.00025 -0.00021 0.00004 0.00094 D114 -3.13947 -0.00000 -0.00004 -0.00003 -0.00007 -3.13954 D115 3.14092 0.00001 0.00055 -0.00048 0.00007 3.14099 D116 0.00055 0.00000 0.00026 -0.00030 -0.00004 0.00051 D117 -0.00107 -0.00000 -0.00028 0.00028 0.00000 -0.00107 D118 -3.14112 0.00001 0.00004 0.00011 0.00015 -3.14097 D119 3.13651 -0.00001 -0.00045 0.00037 -0.00008 3.13643 D120 -0.00354 0.00000 -0.00013 0.00020 0.00007 -0.00347 D121 0.00208 0.00000 0.00011 -0.00012 -0.00001 0.00207 D122 -3.14105 -0.00001 -0.00022 0.00006 -0.00016 -3.14121 D123 -3.14073 0.00001 0.00039 -0.00029 0.00010 -3.14063 D124 -0.00068 -0.00000 0.00007 -0.00012 -0.00005 -0.00073 Item Value Threshold Converged? Maximum Force 0.001000 0.000002 NO RMS Force 0.000205 0.000001 NO Maximum Displacement 0.118141 0.000006 NO RMS Displacement 0.024680 0.000004 NO Predicted change in Energy=-2.320892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738274 -1.765711 2.560044 2 9 0 -3.542942 -1.040074 1.762322 3 9 0 -7.022406 -1.080631 -1.362976 4 8 0 -0.869848 0.242593 -1.293446 5 7 0 -2.091356 2.036386 0.687490 6 7 0 1.536149 -1.034841 0.242663 7 7 0 -1.793083 2.730640 -0.434892 8 7 0 -3.449520 3.750195 0.696553 9 7 0 8.614304 1.027982 -1.629916 10 6 0 -1.551873 -0.230852 -0.157637 11 6 0 -0.893262 -1.585761 0.247221 12 6 0 -1.399444 0.796455 0.987286 13 6 0 -3.035726 -0.460575 -0.476624 14 6 0 -0.801649 -2.538338 -0.948811 15 6 0 0.469548 -1.413095 0.868521 16 6 0 -3.960346 -0.853413 0.485954 17 6 0 -3.525741 -0.287331 -1.770052 18 6 0 2.639877 -0.992706 1.070060 19 6 0 -5.299725 -1.068805 0.224145 20 6 0 -4.863124 -0.491614 -2.085900 21 6 0 -3.083282 2.658548 1.341703 22 6 0 2.394062 -1.354542 2.363060 23 6 0 -5.727975 -0.879013 -1.078352 24 6 0 3.934501 -0.568708 0.505799 25 6 0 -2.634757 3.746098 -0.384142 26 6 0 5.117968 -0.641220 1.248127 27 6 0 3.986987 -0.079937 -0.803417 28 6 0 6.321966 -0.231150 0.704015 29 6 0 5.186898 0.331765 -1.357410 30 6 0 6.361891 0.259209 -0.604766 31 6 0 7.608208 0.684647 -1.172842 32 1 0 -1.543237 -2.027443 1.006760 33 1 0 -0.338890 1.016396 1.118164 34 1 0 -1.806006 0.411448 1.920777 35 1 0 -0.139672 -2.122602 -1.707803 36 1 0 -1.786472 -2.701383 -1.390498 37 1 0 -0.404364 -3.504061 -0.629034 38 1 0 -1.041216 1.200558 -1.366739 39 1 0 -2.824858 0.007891 -2.540467 40 1 0 -5.980686 -1.372361 1.008740 41 1 0 -5.236505 -0.355806 -3.093511 42 1 0 -3.494652 2.288781 2.270020 43 1 0 3.079138 -1.396477 3.195921 44 1 0 -2.655939 4.506464 -1.151580 45 1 0 5.105835 -1.028918 2.260329 46 1 0 3.070385 -0.027568 -1.377368 47 1 0 7.234608 -0.291590 1.285482 48 1 0 5.219557 0.711290 -2.372191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414942 0.000000 3 F 8.722819 4.677158 0.000000 4 O 4.633435 4.257744 6.293626 0.000000 5 N 5.095999 3.567488 6.183483 2.938347 0.000000 6 N 2.557544 5.301561 8.707987 3.127345 4.773793 7 N 5.966119 4.701919 6.537045 2.789240 1.353033 8 N 7.171850 4.908285 6.351697 4.787283 2.186740 9 N 9.348387 12.789948 15.780501 9.522562 10.999928 10 C 3.871220 2.881916 5.665837 1.406901 2.479043 11 C 2.836096 3.100663 6.357224 2.391042 3.840471 12 C 3.688916 2.927132 6.376903 2.406029 1.451223 13 C 5.016753 2.367692 4.130824 2.419230 2.912354 14 C 3.909012 4.136390 6.402676 2.803034 5.026821 15 C 1.748657 4.127723 7.824288 3.034697 4.299991 16 C 5.216432 1.355797 3.584185 3.730773 3.447416 17 C 6.254371 3.611729 3.608559 2.749862 3.673776 18 C 2.536471 6.221633 9.964292 4.407981 5.630838 19 C 6.511492 2.335187 2.342376 4.862783 4.488934 20 C 7.388084 4.105181 2.352033 4.136822 4.665316 21 C 5.971826 3.750735 6.067409 4.204776 1.341267 22 C 1.717410 5.975599 10.130560 5.154996 5.867274 23 C 7.472384 3.587442 1.340602 4.990557 4.984250 24 C 3.983542 7.596919 11.126913 5.193964 6.567380 25 C 7.101098 5.323490 6.595975 4.026945 2.089687 26 C 4.708219 8.685323 12.425765 6.564653 7.710918 27 C 4.970799 8.012784 11.068931 4.892137 6.606655 28 C 6.080899 9.954435 13.530201 7.479069 8.713552 29 C 6.287774 9.371487 12.290728 6.057740 7.749860 30 C 6.763238 10.266301 13.472544 7.264475 8.734167 31 C 8.193576 11.659245 14.737952 8.490429 9.968429 32 H 2.772451 2.354695 6.044286 3.301131 4.113037 33 H 3.313520 3.861341 7.431215 2.587770 2.072920 34 H 3.409111 2.269133 6.341936 3.352034 2.059817 35 H 4.371805 4.979546 6.969694 2.509779 5.181088 36 H 4.780858 3.973086 5.481113 3.084900 5.182417 37 H 3.807585 4.651933 7.085913 3.833475 5.939337 38 H 5.233064 4.590216 6.401442 0.975928 2.453826 39 H 6.469681 4.486409 4.493415 2.330710 3.882334 40 H 6.906930 2.573110 2.606785 5.833421 5.181664 41 H 8.345567 5.188015 2.590283 4.760883 5.469050 42 H 5.868618 3.367694 6.082487 4.875938 2.130104 43 H 2.453633 6.784848 11.087132 6.199634 6.694086 44 H 8.039715 6.327850 7.094107 4.625024 3.130849 45 H 4.439401 8.663110 12.658011 7.067874 7.979316 46 H 4.895211 7.390461 10.147589 3.950375 5.930187 47 H 6.782323 10.814027 14.522375 8.521645 9.630715 48 H 7.109456 9.845956 12.413507 6.201953 8.035358 6 7 8 9 10 6 N 0.000000 7 N 5.071658 0.000000 8 N 6.925278 2.250210 0.000000 9 N 7.606712 10.613238 12.584068 0.000000 10 C 3.215978 2.984207 4.492153 10.349078 0.000000 11 C 2.491099 4.461645 5.933699 10.037386 1.559954 12 C 3.539183 2.432820 3.607203 10.352705 1.545783 13 C 4.663604 3.424873 4.390689 11.801233 1.535040 14 C 3.024139 5.386018 7.018838 10.091716 2.552113 15 C 1.293218 4.897849 6.484460 8.862172 2.556724 16 C 5.504867 4.288406 4.636647 12.889468 2.569540 17 C 5.498411 3.727319 4.731972 12.211895 2.549359 18 C 1.380065 5.981582 7.727572 6.860527 4.433783 19 C 6.835983 5.212164 5.183550 14.192754 3.859316 20 C 6.831398 4.746989 5.266238 13.570489 3.840649 21 C 6.015659 2.196839 1.319864 12.178785 3.597481 22 C 2.309612 6.484553 7.936185 7.766060 4.815287 23 C 7.384907 5.378384 5.456300 14.479013 4.325235 24 C 2.457359 6.676512 8.556463 5.386210 5.536658 25 C 6.375478 1.319904 1.353424 11.639652 4.127963 26 C 3.741033 7.871761 9.643164 4.826358 6.828715 27 C 2.830677 6.437730 8.498321 4.829353 5.578420 28 C 4.874711 8.713399 10.551450 3.505348 7.920844 29 C 4.213764 7.438129 9.512735 3.508004 6.867825 30 C 5.067591 8.522935 10.494960 2.591392 7.941519 31 C 6.467626 9.649607 11.626073 1.157163 9.261525 32 H 3.324413 4.977965 6.091899 10.929928 2.140942 33 H 2.913734 2.732269 4.162623 9.365456 2.157457 34 H 4.009716 3.305752 3.917537 11.025897 2.190191 35 H 2.792117 5.282805 7.157217 9.303996 2.824188 36 H 4.060097 5.515442 6.981717 11.051770 2.771012 37 H 3.259217 6.390440 7.978369 10.142857 3.500412 38 H 3.772266 1.942883 4.069121 9.660648 1.942069 39 H 5.277450 3.593239 4.987317 11.520595 2.712078 40 H 7.563306 6.037774 5.722311 15.024576 4.719943 41 H 7.580236 5.334001 5.866612 13.996495 4.712906 42 H 6.361258 3.226008 2.147921 12.783815 4.002057 43 H 3.351616 7.345368 8.680924 7.733354 5.835348 44 H 7.086860 2.100408 2.148792 11.804535 4.964782 45 H 4.100448 8.306236 9.923679 5.627983 7.128011 46 H 2.448056 5.670034 7.815485 5.649160 4.784802 47 H 5.840576 9.674335 11.438245 3.484878 8.904410 48 H 4.842925 7.550365 9.685299 3.489352 7.186386 11 12 13 14 15 11 C 0.000000 12 C 2.545363 0.000000 13 C 2.525896 2.529936 0.000000 14 C 1.531759 3.902137 3.087258 0.000000 15 C 1.507673 2.896437 3.873456 2.486928 0.000000 16 C 3.162330 3.087332 1.391330 3.856797 4.481469 17 C 3.561637 3.646731 1.393945 3.627967 4.918511 18 C 3.675847 4.418605 5.906596 4.278893 2.219836 19 C 4.436743 4.390190 2.446775 4.875247 5.815347 20 C 4.732908 4.806316 2.435183 4.688031 6.165641 21 C 4.899821 2.535412 3.610748 6.120452 5.424461 22 C 3.916215 4.572771 6.192381 4.752097 2.437381 23 C 5.062715 5.080377 2.790228 5.199887 6.518040 24 C 4.940501 5.526886 7.039951 5.331646 3.584753 25 C 5.644479 3.479541 4.226751 6.570637 6.150052 26 C 6.166755 6.679193 8.336074 6.592986 4.727336 27 C 5.214228 5.743546 7.040610 5.384786 4.116438 28 C 7.355484 7.794638 9.434667 7.668171 5.972842 29 C 6.574199 7.006671 8.307535 6.653356 5.500245 30 C 7.534390 7.941132 9.426012 7.698113 6.299752 31 C 8.913266 9.263717 10.727981 9.009080 7.715448 32 H 1.092909 2.827624 2.623552 2.152957 2.108990 33 H 2.799481 1.090998 3.463772 4.137954 2.572610 34 H 2.760930 1.088544 2.831989 4.236095 3.100701 35 H 2.162918 4.167904 3.558829 1.089551 2.740802 36 H 2.173605 4.247178 2.723422 1.091580 3.442743 37 H 2.164883 4.700757 4.026177 1.092114 2.716346 38 H 3.223403 2.415173 2.744036 3.769801 3.756325 39 H 3.747264 3.885702 2.126822 3.620777 4.949091 40 H 5.148527 5.068728 3.422053 5.658085 6.451886 41 H 5.615784 5.718710 3.420892 5.388054 7.026706 42 H 5.086357 2.874428 3.913262 6.396422 5.602050 43 H 4.950820 5.453872 7.194099 5.791645 3.496716 44 H 6.494527 4.462925 5.027055 7.287575 6.992186 45 H 6.352310 6.875411 8.608075 6.890232 4.855912 46 H 4.558262 5.123473 6.187360 4.634682 3.705139 47 H 8.295489 8.707446 10.421772 8.638366 6.870056 48 H 7.035930 7.423241 8.550798 6.988635 6.130074 16 17 18 19 20 16 C 0.000000 17 C 2.366197 0.000000 18 C 6.627483 6.824855 0.000000 19 C 1.381620 2.781104 7.984901 0.000000 20 C 2.749607 1.389275 8.155134 2.420760 0.000000 21 C 3.719599 4.307783 6.794115 4.478249 4.983957 22 C 6.644784 7.298330 1.364990 7.990679 8.555971 23 C 2.360555 2.382933 8.639997 1.384167 1.383184 24 C 7.900003 7.804734 1.474522 9.252045 9.171753 25 C 4.865157 4.356965 7.238283 5.536728 5.081319 26 C 9.112723 9.162334 2.509220 10.476626 10.524273 27 C 8.088315 7.577499 2.481485 9.395571 8.952023 28 C 10.303431 10.153891 3.777795 11.661716 11.530729 29 C 9.406099 8.744348 3.759541 10.697297 10.109975 30 C 10.439165 9.971051 4.269159 11.766222 11.347178 31 C 11.787649 11.192239 5.703370 13.101179 12.559912 32 H 2.737152 3.830012 4.309656 3.955081 4.790091 33 H 4.124417 4.494165 3.593308 5.455017 5.745330 34 H 2.880932 4.131343 4.739330 4.156414 5.120054 35 H 4.584862 3.851955 4.088898 5.609728 5.011395 36 H 3.414937 2.999461 5.344763 4.197062 3.851293 37 H 4.573198 4.625177 4.296654 5.533799 5.574750 38 H 4.021515 2.923925 4.929386 5.080926 4.241181 39 H 3.345205 1.082558 6.625740 3.863589 2.147246 40 H 2.150439 3.863383 8.629137 1.082333 3.406092 41 H 3.832592 2.164011 8.931873 3.393996 1.083114 42 H 3.643233 4.791607 7.059781 4.326347 5.345779 43 H 7.562617 8.337596 2.208000 8.896300 9.581020 44 H 5.754240 4.911165 7.951241 6.321855 5.543050 45 H 9.239851 9.555000 2.738430 10.602986 10.888460 46 H 7.320189 6.612908 2.665846 8.585322 7.978591 47 H 11.237521 11.185769 4.652905 12.603174 12.560309 48 H 9.741042 8.822701 4.626818 10.980209 10.158218 21 22 23 24 25 21 C 0.000000 22 C 6.866539 0.000000 23 C 5.036408 8.833851 0.000000 24 C 7.769375 2.537696 9.796390 0.000000 25 C 2.088655 7.671549 5.607279 7.909784 0.000000 26 C 8.840686 3.028460 11.095203 1.398894 9.056357 27 C 7.879692 3.766776 9.751646 1.398463 7.659101 28 C 9.859802 4.409406 12.198263 2.419344 9.860298 29 C 9.005276 4.948278 10.985367 2.418862 8.589715 30 C 9.937649 5.211127 12.152558 2.794820 9.651256 31 C 11.159175 6.621797 13.427871 4.229049 10.719742 32 H 4.943929 4.218373 4.814417 5.690737 6.038195 33 H 3.205982 3.826244 6.120416 4.598849 3.870297 34 H 2.648815 4.577653 5.103127 5.993020 4.137556 35 H 6.389344 4.856094 5.759501 4.890144 6.512999 36 H 6.154308 5.777546 4.353610 6.393260 6.580452 37 H 7.002725 4.626473 5.952612 5.360028 7.589428 38 H 3.692077 5.678122 5.135512 5.603076 3.159849 39 H 4.707867 7.289576 3.369342 7.436473 4.319730 40 H 4.975343 8.483567 2.159447 9.960408 6.271681 41 H 5.778739 9.433832 2.139195 9.854324 5.561959 42 H 1.080613 6.925273 5.121938 8.152915 3.147661 43 H 7.606364 1.079234 9.803184 2.941701 8.480066 44 H 3.132711 8.497447 6.200495 8.481638 1.080540 45 H 9.027897 2.733184 11.337579 2.159211 9.471577 46 H 7.244045 4.026049 8.844518 2.141459 6.911997 47 H 10.731511 5.071679 13.189440 3.402265 10.793282 48 H 9.301718 5.888436 11.137842 3.401850 8.651742 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.383410 2.783405 0.000000 29 C 2.782135 1.384266 2.419654 0.000000 30 C 2.406518 2.407207 1.398197 1.397263 0.000000 31 C 3.717567 3.719449 2.452691 2.453841 1.434229 32 H 6.808196 6.136196 8.073397 7.513313 8.385514 33 H 5.704550 4.858769 6.789322 6.093564 6.960049 34 H 7.035765 6.420394 8.243626 7.723572 8.550794 35 H 6.210862 4.692516 7.151728 5.875290 7.011421 36 H 7.673194 6.367847 8.731311 7.604536 8.705072 37 H 6.497365 5.571266 7.598189 6.819553 7.742415 38 H 6.940117 5.219179 7.781662 6.288425 7.501515 39 H 8.824017 7.030383 9.708150 8.105106 9.391828 40 H 11.125286 10.213167 12.359225 11.541994 12.554068 41 H 11.231491 9.507546 12.166963 10.589340 11.878336 42 H 9.154583 8.428034 10.255165 9.610279 10.465896 43 H 2.919100 4.307223 4.252472 5.306816 5.288004 44 H 9.627611 8.079899 10.319448 8.887101 9.982957 45 H 1.083979 3.396899 2.130146 3.866014 3.383152 46 H 3.385616 1.082739 3.866055 2.146892 3.393106 47 H 2.145647 3.867213 1.083823 3.400965 2.153614 48 H 3.866045 2.146234 3.400961 1.083922 2.152462 31 32 33 34 35 31 C 0.000000 32 H 9.790559 0.000000 33 H 8.277387 3.275335 0.000000 34 H 9.913251 2.617758 1.778364 0.000000 35 H 8.258115 3.057434 4.228367 4.729129 0.000000 36 H 9.988622 2.502041 4.712829 4.544738 1.774153 37 H 9.057721 2.480576 4.846805 4.878252 1.772635 38 H 8.666966 4.038008 2.588807 3.466318 3.460129 39 H 10.544063 4.285785 4.536816 4.593866 3.527400 40 H 13.915768 4.485542 6.127641 4.630522 6.485361 41 H 13.029127 5.766005 6.603618 6.123731 5.569511 42 H 11.734566 4.902411 3.592293 2.549093 6.821969 43 H 6.627944 5.153338 4.671397 5.362762 5.910541 44 H 10.952601 6.970544 4.764560 5.189501 7.112348 45 H 4.580921 6.839492 5.927300 7.068486 6.667651 46 H 4.597926 5.564987 4.352092 5.903362 3.847443 47 H 2.671323 8.952175 7.687438 9.090136 8.166539 48 H 2.672976 8.040731 6.570540 8.238811 6.098663 36 37 38 39 40 36 H 0.000000 37 H 1.770407 0.000000 38 H 3.972545 4.804500 0.000000 39 H 3.121031 4.673988 2.445704 0.000000 40 H 5.011395 6.190461 6.054847 4.945828 0.000000 41 H 4.506075 6.271741 4.796296 2.500835 4.291347 42 H 6.420204 7.177145 4.519911 5.365805 4.601647 43 H 6.812648 5.586321 6.673813 8.350782 9.320126 44 H 7.264029 8.337335 3.685464 4.711126 7.090946 45 H 7.976815 6.696048 7.477461 9.328371 11.162230 46 H 5.544232 4.971909 4.291115 6.008988 9.456419 47 H 9.713282 8.505248 8.817599 10.766635 13.262302 48 H 7.854584 7.241289 6.359843 8.076862 11.883507 41 42 43 44 45 41 H 0.000000 42 H 6.228592 0.000000 43 H 10.478065 7.592966 0.000000 44 H 5.837130 4.162800 9.307878 0.000000 45 H 11.665362 9.218221 2.262285 10.125548 0.000000 46 H 8.488657 7.859302 4.773779 7.307477 4.287027 47 H 13.217729 11.079018 4.705156 11.259819 2.454721 48 H 10.535095 9.998802 6.326764 8.827042 4.949898 46 47 48 46 H 0.000000 47 H 4.949872 0.000000 48 H 2.480831 4.294737 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2754014 0.0629444 0.0597202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3182872854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000834 -0.000414 0.002620 Rot= 1.000000 -0.000066 -0.000086 -0.000005 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1619 966. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1619 966. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76697298 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000142121 -0.000035180 0.000013738 2 9 0.000020284 -0.000243009 0.000017568 3 9 0.000136180 0.000014285 0.000048489 4 8 -0.000032827 -0.000458754 0.000150628 5 7 -0.000052697 -0.000236850 -0.000107929 6 7 0.000023791 -0.000016669 0.000122716 7 7 -0.000039238 0.000112843 0.000138973 8 7 0.000048484 -0.000020903 -0.000016091 9 7 -0.000146605 -0.000046033 0.000069384 10 6 0.000081036 0.000123496 -0.000131842 11 6 0.000026898 0.000126083 -0.000167337 12 6 0.000205348 0.000136022 0.000008366 13 6 0.000042075 0.000107620 -0.000079543 14 6 0.000007399 0.000048135 0.000013215 15 6 0.000251542 -0.000127398 -0.000008788 16 6 -0.000009978 0.000035603 -0.000062045 17 6 0.000083717 -0.000112275 0.000073940 18 6 -0.000069366 0.000083706 -0.000165428 19 6 -0.000004500 0.000013107 -0.000040839 20 6 -0.000035367 -0.000046103 0.000074882 21 6 0.000152296 0.000385885 -0.000275770 22 6 -0.000014805 -0.000026048 0.000031540 23 6 -0.000177980 -0.000009882 -0.000095256 24 6 0.000029743 0.000016471 -0.000078988 25 6 -0.000295300 -0.000095748 0.000293558 26 6 -0.000069235 0.000065637 -0.000174284 27 6 -0.000081405 -0.000084579 0.000182680 28 6 -0.000161624 0.000024689 -0.000141588 29 6 0.000098647 -0.000065659 0.000248292 30 6 0.000038207 0.000009999 0.000001846 31 6 0.000288296 0.000087946 -0.000120878 32 1 -0.000126863 -0.000079979 0.000172205 33 1 -0.000018213 0.000010070 -0.000065056 34 1 0.000029539 0.000035580 -0.000064902 35 1 -0.000023660 0.000065935 0.000089571 36 1 -0.000085991 0.000029758 -0.000016146 37 1 -0.000002504 -0.000033742 0.000023801 38 1 0.000077341 0.000155975 -0.000026005 39 1 0.000100902 0.000046406 0.000036513 40 1 0.000005526 0.000010547 -0.000032340 41 1 -0.000012558 -0.000002770 0.000041081 42 1 -0.000058040 0.000021075 0.000007599 43 1 -0.000023603 0.000007846 -0.000040558 44 1 -0.000018433 0.000007339 0.000031447 45 1 -0.000019555 -0.000030926 0.000040483 46 1 -0.000115577 -0.000039250 0.000023605 47 1 0.000039944 0.000027409 -0.000060227 48 1 0.000050849 0.000002286 0.000015722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458754 RMS 0.000111201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445170 RMS 0.000107424 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= -1.14D-05 DEPred=-2.32D-05 R= 4.92D-01 Trust test= 4.92D-01 RLast= 6.85D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00225 0.00348 0.00647 0.00676 0.00745 Eigenvalues --- 0.00910 0.01105 0.01248 0.01490 0.01629 Eigenvalues --- 0.01629 0.01670 0.01701 0.01801 0.01809 Eigenvalues --- 0.02013 0.02115 0.02124 0.02174 0.02180 Eigenvalues --- 0.02184 0.02211 0.02211 0.02218 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02269 0.02292 Eigenvalues --- 0.02303 0.02305 0.02316 0.02390 0.02508 Eigenvalues --- 0.02546 0.02583 0.02750 0.03824 0.04628 Eigenvalues --- 0.04822 0.05133 0.05495 0.05597 0.05681 Eigenvalues --- 0.05837 0.06410 0.07422 0.09229 0.12799 Eigenvalues --- 0.13903 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16062 0.16156 0.16933 Eigenvalues --- 0.17231 0.18461 0.19312 0.21430 0.22106 Eigenvalues --- 0.22472 0.22858 0.23250 0.23624 0.23839 Eigenvalues --- 0.24171 0.24307 0.24628 0.24798 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25595 Eigenvalues --- 0.26194 0.27642 0.27931 0.29039 0.29471 Eigenvalues --- 0.29657 0.30974 0.31814 0.32824 0.34550 Eigenvalues --- 0.34595 0.34667 0.34716 0.34878 0.35151 Eigenvalues --- 0.35259 0.35445 0.35508 0.35521 0.35623 Eigenvalues --- 0.35660 0.35703 0.35747 0.35888 0.35960 Eigenvalues --- 0.36125 0.39335 0.40412 0.42149 0.42677 Eigenvalues --- 0.43161 0.43276 0.44335 0.45943 0.46388 Eigenvalues --- 0.46939 0.47074 0.47689 0.47822 0.47968 Eigenvalues --- 0.48153 0.48586 0.48642 0.50113 0.51761 Eigenvalues --- 0.52621 0.53054 0.55047 0.56042 0.59836 Eigenvalues --- 0.62002 0.65791 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.51741964D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54386 0.25638 0.03380 0.16597 Iteration 1 RMS(Cart)= 0.01007635 RMS(Int)= 0.00003187 Iteration 2 RMS(Cart)= 0.00006354 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30448 -0.00005 0.00045 -0.00079 -0.00035 3.30413 R2 3.24544 0.00008 0.00042 -0.00057 -0.00016 3.24528 R3 2.56209 0.00006 0.00033 -0.00048 -0.00015 2.56194 R4 2.53337 -0.00014 -0.00068 0.00100 0.00032 2.53369 R5 2.65866 -0.00018 -0.00054 0.00060 0.00006 2.65871 R6 1.84424 0.00014 -0.00004 0.00012 0.00008 1.84432 R7 2.55686 -0.00010 -0.00004 -0.00018 -0.00022 2.55664 R8 2.74241 0.00026 -0.00027 0.00062 0.00035 2.74276 R9 2.53463 0.00013 0.00042 -0.00050 -0.00008 2.53455 R10 2.44383 -0.00018 -0.00045 0.00059 0.00014 2.44397 R11 2.60794 -0.00025 -0.00017 -0.00006 -0.00023 2.60771 R12 2.49426 0.00014 0.00010 -0.00003 0.00007 2.49433 R13 2.49418 -0.00023 -0.00055 0.00057 0.00002 2.49420 R14 2.55760 -0.00033 -0.00024 0.00010 -0.00014 2.55746 R15 2.18672 -0.00017 -0.00010 0.00010 -0.00000 2.18672 R16 2.94788 -0.00008 0.00045 -0.00122 -0.00077 2.94712 R17 2.92111 0.00019 0.00014 -0.00019 -0.00005 2.92105 R18 2.90080 -0.00011 -0.00007 -0.00005 -0.00011 2.90069 R19 2.89461 -0.00016 -0.00004 -0.00017 -0.00022 2.89439 R20 2.84909 -0.00005 -0.00007 -0.00006 -0.00013 2.84896 R21 2.06530 0.00023 0.00023 -0.00010 0.00014 2.06544 R22 2.06169 -0.00002 0.00001 0.00001 0.00001 2.06170 R23 2.05705 -0.00008 0.00004 -0.00011 -0.00007 2.05698 R24 2.62923 0.00003 -0.00019 0.00035 0.00016 2.62940 R25 2.63418 -0.00018 -0.00003 -0.00016 -0.00019 2.63398 R26 2.05895 -0.00005 -0.00009 0.00012 0.00004 2.05899 R27 2.06279 0.00008 0.00005 -0.00001 0.00004 2.06283 R28 2.06380 0.00004 0.00002 0.00001 0.00004 2.06383 R29 2.61088 0.00004 -0.00007 0.00016 0.00010 2.61098 R30 2.62535 0.00005 -0.00011 0.00022 0.00012 2.62547 R31 2.04574 0.00005 0.00005 -0.00002 0.00003 2.04577 R32 2.57946 0.00007 -0.00004 0.00017 0.00013 2.57959 R33 2.78644 -0.00006 -0.00001 -0.00010 -0.00011 2.78633 R34 2.61570 -0.00004 0.00011 -0.00025 -0.00014 2.61556 R35 2.04531 -0.00003 -0.00002 -0.00002 -0.00004 2.04527 R36 2.61384 -0.00007 0.00009 -0.00023 -0.00015 2.61369 R37 2.04679 -0.00003 0.00001 -0.00007 -0.00006 2.04673 R38 2.04206 0.00002 0.00008 -0.00012 -0.00004 2.04202 R39 2.03946 -0.00005 -0.00002 -0.00005 -0.00007 2.03939 R40 2.64353 -0.00012 -0.00024 0.00025 0.00001 2.64354 R41 2.64271 -0.00027 -0.00005 -0.00028 -0.00033 2.64238 R42 2.04192 -0.00002 0.00000 -0.00006 -0.00006 2.04187 R43 2.61427 0.00006 -0.00004 0.00014 0.00011 2.61437 R44 2.04842 0.00005 0.00014 -0.00017 -0.00003 2.04839 R45 2.61588 0.00013 -0.00003 0.00020 0.00018 2.61606 R46 2.04608 0.00008 0.00008 0.00000 0.00009 2.04617 R47 2.64221 -0.00017 -0.00011 -0.00004 -0.00015 2.64206 R48 2.04813 -0.00000 0.00005 -0.00009 -0.00004 2.04809 R49 2.64045 -0.00011 -0.00009 0.00001 -0.00008 2.64037 R50 2.04831 -0.00001 0.00006 -0.00013 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Maximum Force 0.000445 0.000002 NO RMS Force 0.000107 0.000001 NO Maximum Displacement 0.074418 0.000006 NO RMS Displacement 0.010067 0.000004 NO Predicted change in Energy=-1.260344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737106 -1.759746 2.562139 2 9 0 -3.535705 -1.058418 1.756507 3 9 0 -7.020721 -1.074247 -1.362682 4 8 0 -0.866276 0.238879 -1.297985 5 7 0 -2.095537 2.036693 0.684544 6 7 0 1.537536 -1.034920 0.243567 7 7 0 -1.813873 2.729076 -0.443132 8 7 0 -3.463978 3.742786 0.704011 9 7 0 8.617613 1.018632 -1.630284 10 6 0 -1.548763 -0.229192 -0.160191 11 6 0 -0.892321 -1.583675 0.248039 12 6 0 -1.393017 0.801719 0.981003 13 6 0 -3.033079 -0.457274 -0.477917 14 6 0 -0.800958 -2.538682 -0.945924 15 6 0 0.470276 -1.411151 0.869674 16 6 0 -3.955645 -0.859378 0.482928 17 6 0 -3.525298 -0.274669 -1.769108 18 6 0 2.640456 -0.991715 1.071783 19 6 0 -5.295303 -1.073873 0.221535 20 6 0 -4.863113 -0.477416 -2.084391 21 6 0 -3.083774 2.655086 1.347764 22 6 0 2.393214 -1.350018 2.365569 23 6 0 -5.725865 -0.873538 -1.078542 24 6 0 3.935679 -0.569869 0.507438 25 6 0 -2.661100 3.739582 -0.385452 26 6 0 5.118732 -0.640663 1.250604 27 6 0 3.989225 -0.085040 -0.803013 28 6 0 6.323266 -0.232650 0.705991 29 6 0 5.189691 0.324608 -1.357560 30 6 0 6.364232 0.253841 -0.604117 31 6 0 7.611106 0.677051 -1.172804 32 1 0 -1.543345 -2.023129 1.008077 33 1 0 -0.332776 1.028391 1.102667 34 1 0 -1.789494 0.416530 1.918705 35 1 0 -0.138265 -2.125165 -1.705531 36 1 0 -1.785756 -2.701697 -1.387732 37 1 0 -0.404668 -3.504117 -0.623981 38 1 0 -1.036030 1.196942 -1.374281 39 1 0 -2.826069 0.027112 -2.538507 40 1 0 -5.974545 -1.385053 1.004605 41 1 0 -5.238127 -0.333906 -3.090290 42 1 0 -3.482628 2.285843 2.281709 43 1 0 3.077306 -1.390118 3.199283 44 1 0 -2.695319 4.497503 -1.154791 45 1 0 5.105933 -1.025412 2.263906 46 1 0 3.073004 -0.034000 -1.377779 47 1 0 7.235529 -0.291784 1.288149 48 1 0 5.223042 0.701061 -2.373422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404295 0.000000 3 F 8.721124 4.677065 0.000000 4 O 4.633130 4.258962 6.293305 0.000000 5 N 5.095309 3.578114 6.174668 2.945104 0.000000 6 N 2.557702 5.294083 8.707776 3.126861 4.777917 7 N 5.974000 4.706190 6.513225 2.798177 1.352916 8 N 7.167957 4.915735 6.334466 4.799313 2.187182 9 N 9.348701 12.786229 15.780027 9.521690 11.007564 10 C 3.870255 2.882584 5.665901 1.406931 2.479269 11 C 2.835682 3.088503 6.356983 2.390098 3.839965 12 C 3.687617 2.941535 6.378335 2.405832 1.451407 13 C 5.015243 2.367838 4.130951 2.419128 2.906918 14 C 3.908822 4.119850 6.403414 2.800546 5.026770 15 C 1.748472 4.118104 7.823807 3.034421 4.301778 16 C 5.211112 1.355718 3.584290 3.731223 3.447881 17 C 6.255657 3.611694 3.608668 2.748835 3.661560 18 C 2.536489 6.214360 9.963522 4.407644 5.634788 19 C 6.506827 2.335072 2.342395 4.862977 4.486480 20 C 7.388983 4.105128 2.352093 4.135968 4.652658 21 C 5.963603 3.763166 6.062508 4.213709 1.341225 22 C 1.717327 5.967250 10.129071 5.154657 5.868947 23 C 7.470604 3.587267 1.340773 4.990114 4.975661 24 C 3.983526 7.590813 11.126296 5.193495 6.572754 25 C 7.104836 5.326699 6.567665 4.038444 2.089159 26 C 4.708622 8.679271 12.425119 6.564238 7.715849 27 C 4.970430 8.007695 11.068454 4.891401 6.613539 28 C 6.081324 9.949110 13.529586 7.478487 8.719324 29 C 6.287614 9.367108 12.290280 6.056866 7.757316 30 C 6.763450 10.261741 13.472053 7.263740 8.741104 31 C 8.193880 11.655219 14.737485 8.489621 9.975835 32 H 2.772172 2.336732 6.043387 3.300458 4.109957 33 H 3.323916 3.878277 7.431531 2.582843 2.073361 34 H 3.396159 2.291513 6.352610 3.351266 2.059549 35 H 4.371821 4.966514 6.970666 2.506950 5.183092 36 H 4.780542 3.955873 5.482161 3.082286 5.180987 37 H 3.807603 4.631584 7.086756 3.831107 5.939011 38 H 5.232726 4.597484 6.401169 0.975972 2.463026 39 H 6.473458 4.486547 4.493402 2.329062 3.867835 40 H 6.900186 2.572934 2.606748 5.833823 5.182421 41 H 8.347837 5.187929 2.590439 4.759573 5.453897 42 H 5.852485 3.385666 6.090147 4.883602 2.130031 43 H 2.453388 6.776691 11.085191 6.199265 6.695166 44 H 8.046756 6.328520 7.056679 4.637001 3.130252 45 H 4.440140 8.656585 12.657420 7.067728 7.983235 46 H 4.894648 7.385677 10.147198 3.949526 5.937572 47 H 6.782880 10.808634 14.521702 8.521087 9.636126 48 H 7.109076 9.842140 12.413019 6.200803 8.043423 6 7 8 9 10 6 N 0.000000 7 N 5.086371 0.000000 8 N 6.932073 2.250865 0.000000 9 N 7.606306 10.637240 12.602968 0.000000 10 C 3.215192 2.983570 4.493496 10.347630 0.000000 11 C 2.491055 4.463944 5.932328 10.036879 1.559548 12 C 3.536269 2.433102 3.607697 10.347879 1.545755 13 C 4.663125 3.411818 4.384420 11.800207 1.534981 14 C 3.024027 5.387771 7.019316 10.091200 2.551535 15 C 1.293292 4.907370 6.486051 8.861870 2.556201 16 C 5.501195 4.280395 4.633631 12.887181 2.569790 17 C 5.501012 3.702657 4.718053 12.212379 2.548995 18 C 1.379942 5.998358 7.734007 6.860690 4.432691 19 C 6.832986 5.198515 5.175591 14.190738 3.859503 20 C 6.833631 4.719448 5.248131 13.571086 3.840453 21 C 6.015971 2.196687 1.319873 12.184795 3.598506 22 C 2.309624 6.498260 7.937513 7.766626 4.814031 23 C 7.384512 5.355955 5.440963 14.478263 4.325128 24 C 2.457029 6.696564 8.566946 5.386437 5.535421 25 C 6.389059 1.319940 1.353348 11.668871 4.127857 26 C 3.740926 7.892078 9.652787 4.826484 6.827528 27 C 2.829908 6.459467 8.513143 4.829539 5.577034 28 C 4.874493 8.735293 10.563818 3.505412 7.919541 29 C 4.213093 7.461069 9.529952 3.508091 6.866378 30 C 5.067195 8.546000 10.510835 2.591458 7.940143 31 C 6.467241 9.673338 11.643825 1.157162 9.260122 32 H 3.324584 4.976208 6.084987 10.929700 2.140815 33 H 2.914339 2.734131 4.163087 9.358343 2.157533 34 H 3.997740 3.305561 3.917059 11.012073 2.190141 35 H 2.792119 5.288192 7.162340 9.303469 2.823525 36 H 4.059994 5.512382 6.980199 11.051234 2.770614 37 H 3.259099 6.393063 7.977502 10.142458 3.499884 38 H 3.771191 1.954357 4.086019 9.658683 1.941846 39 H 5.282887 3.565914 4.972633 11.522406 2.711750 40 H 7.558646 6.027702 5.717345 15.021699 4.720203 41 H 7.583907 5.302341 5.844976 13.997947 4.712521 42 H 6.354804 3.225826 2.147594 12.779881 4.003512 43 H 3.351614 7.359252 8.681099 7.734456 5.833894 44 H 7.104940 2.100176 2.148390 11.845298 4.964420 45 H 4.100649 8.325140 9.930376 5.628031 7.127074 46 H 2.447093 5.691197 7.831354 5.649291 4.783445 47 H 5.840421 9.696113 11.449822 3.484911 8.903111 48 H 4.842025 7.573443 9.704998 3.489445 7.184782 11 12 13 14 15 11 C 0.000000 12 C 2.545199 0.000000 13 C 2.525596 2.530477 0.000000 14 C 1.531644 3.901520 3.087662 0.000000 15 C 1.507602 2.895004 3.872903 2.486716 0.000000 16 C 3.156538 3.094250 1.391416 3.848861 4.476919 17 C 3.565802 3.642574 1.393843 3.636677 4.921318 18 C 3.675525 4.415150 5.905607 4.278735 2.219562 19 C 4.432477 4.395733 2.446852 4.869062 5.811690 20 C 4.736162 4.803582 2.435199 4.695321 6.167933 21 C 4.896831 2.535378 3.608666 6.119434 5.421634 22 C 3.915772 4.569742 6.190885 4.752014 2.437033 23 C 5.062338 5.081514 2.790183 5.200481 6.517418 24 C 4.940109 5.522728 7.038977 5.331437 3.584409 25 C 5.645082 3.479407 4.214323 6.571975 6.157183 26 C 6.166617 6.675030 8.335073 6.593173 4.727251 27 C 5.213455 5.739128 7.039674 5.383924 4.115757 28 C 7.355249 7.790159 9.433626 7.668192 5.972701 29 C 6.573459 7.002039 8.306567 6.652499 5.499664 30 C 7.533936 7.936478 9.425023 7.697724 6.299443 31 C 8.912797 9.258977 10.726987 9.008620 7.715164 32 H 1.092982 2.828975 2.622858 2.152917 2.109109 33 H 2.804705 1.091006 3.463681 4.140040 2.578865 34 H 2.756241 1.088508 2.837928 4.232798 3.089894 35 H 2.162926 4.166356 3.559332 1.089569 2.740770 36 H 2.173464 4.247243 2.724153 1.091602 3.442538 37 H 2.164791 4.700322 4.026553 1.092134 2.716070 38 H 3.222484 2.414747 2.743739 3.767444 3.755854 39 H 3.754844 3.878221 2.126855 3.636027 4.954814 40 H 5.142066 5.076704 3.422114 5.648135 6.446286 41 H 5.620711 5.714013 3.420812 5.398872 7.030479 42 H 5.081208 2.874184 3.916927 6.394139 5.593483 43 H 4.950277 5.450569 7.192274 5.791620 3.496302 44 H 6.496111 4.462782 5.012191 7.289728 7.002260 45 H 6.352514 6.871725 8.607200 6.890889 4.856130 46 H 4.557255 5.119338 6.186531 4.633304 3.704293 47 H 8.295345 8.702982 10.420685 8.638562 6.869989 48 H 7.034894 7.418526 8.549749 6.987292 6.129265 16 17 18 19 20 16 C 0.000000 17 C 2.366168 0.000000 18 C 6.623656 6.826517 0.000000 19 C 1.381672 2.781062 7.981600 0.000000 20 C 2.749640 1.389338 8.156561 2.420712 0.000000 21 C 3.722843 4.300384 6.792800 4.479329 4.975772 22 C 6.640262 7.299364 1.365061 7.986641 8.556744 23 C 2.360523 2.382860 8.639051 1.384095 1.383107 24 C 7.896671 7.806151 1.474463 9.249151 9.173052 25 C 4.855962 4.333077 7.253633 5.520580 5.051567 26 C 9.109417 9.163617 2.509396 10.473718 10.525497 27 C 8.085432 7.578744 2.481148 9.393080 8.953200 28 C 10.300416 10.154905 3.777972 11.659052 11.531749 29 C 9.403531 8.745258 3.759390 10.695064 10.110905 30 C 10.436512 9.971927 4.269257 11.763897 11.348094 31 C 11.785237 11.192893 5.703535 13.099058 12.560651 32 H 2.729339 3.833798 4.309532 3.949294 4.793063 33 H 4.131941 4.487455 3.594703 5.461006 5.740100 34 H 2.895101 4.134094 4.724922 4.170417 5.125530 35 H 4.578642 3.860100 4.088946 5.604805 5.018247 36 H 3.406160 3.010302 5.344586 4.190045 3.860426 37 H 4.563916 4.634542 4.296575 5.526237 5.583140 38 H 4.025150 2.918559 4.928488 5.083762 4.237252 39 H 3.345277 1.082575 6.629864 3.863563 2.147166 40 H 2.150450 3.863320 8.624237 1.082313 3.406022 41 H 3.832593 2.163981 8.934631 3.393966 1.083080 42 H 3.654008 4.792406 7.049714 4.337948 5.348287 43 H 7.557954 8.338076 2.208126 8.891995 9.581258 44 H 5.741666 4.882610 7.972430 6.300351 5.505752 45 H 9.236431 9.556515 2.738772 10.599969 10.889898 46 H 7.317472 6.614277 2.665459 8.582989 7.979842 47 H 11.234452 11.186711 4.653108 12.600439 12.561275 48 H 9.738685 8.823304 4.626518 10.978149 10.158881 21 22 23 24 25 21 C 0.000000 22 C 6.861062 0.000000 23 C 5.031778 8.832235 0.000000 24 C 7.770405 2.537810 9.795560 0.000000 25 C 2.087779 7.682332 5.581580 7.930076 0.000000 26 C 8.840390 3.028989 11.094343 1.398900 9.076839 27 C 7.884253 3.766607 9.750930 1.398288 7.683028 28 C 9.861201 4.409991 12.197412 2.419445 9.883760 29 C 9.011111 4.948367 10.984661 2.418854 8.616377 30 C 9.941863 5.211562 12.151811 2.794982 9.677542 31 C 11.164513 6.622347 13.427137 4.229277 10.747895 32 H 4.937003 4.218099 4.813420 5.690546 6.033252 33 H 3.205339 3.831810 6.120492 4.596568 3.871194 34 H 2.648068 4.562393 5.113001 5.978484 4.136605 35 H 6.391356 4.856243 5.760292 4.890113 6.519399 36 H 6.153284 5.777377 4.354564 6.393057 6.577299 37 H 7.000083 4.626629 5.953294 5.359900 7.590754 38 H 3.705262 5.677428 5.135066 5.601819 3.175477 39 H 4.698485 7.292966 3.369197 7.440121 4.294798 40 H 4.979662 8.477785 2.159396 9.956116 6.258838 41 H 5.768157 9.435902 2.139210 9.856879 5.527253 42 H 1.080591 6.910285 5.128848 8.144594 3.146745 43 H 7.599388 1.079198 9.801146 2.942047 8.490786 44 H 3.131802 8.513495 6.167504 8.509489 1.080509 45 H 9.025335 2.733962 11.336793 2.159211 9.489524 46 H 7.250220 4.025751 8.843894 2.141357 6.935747 47 H 10.731990 5.072347 13.188533 3.402330 10.816474 48 H 9.309598 5.888368 11.137084 3.401752 8.680111 26 27 28 29 30 26 C 0.000000 27 C 2.408702 0.000000 28 C 1.383467 2.783276 0.000000 29 C 2.781960 1.384359 2.419456 0.000000 30 C 2.406532 2.407292 1.398117 1.397223 0.000000 31 C 3.717688 3.719617 2.452744 2.453896 1.434297 32 H 6.808326 6.135598 8.073453 7.512781 8.385316 33 H 5.703206 4.852941 6.786050 6.086514 6.954348 34 H 7.020513 6.407255 8.228548 7.710472 8.536647 35 H 6.211159 4.691783 7.151814 5.874486 7.011081 36 H 7.673371 6.367040 8.731329 7.603702 8.704686 37 H 6.497798 5.570317 7.598448 6.818660 7.742134 38 H 6.938869 5.217568 7.780135 6.286560 7.499765 39 H 8.827408 7.033687 9.711054 8.107746 9.394408 40 H 11.120945 10.209517 12.355297 11.538757 12.550672 41 H 11.233966 9.509869 12.169134 10.591288 11.880288 42 H 9.143906 8.424083 10.246036 9.607280 10.460290 43 H 2.920009 4.307342 4.253528 5.307285 5.288888 44 H 9.656401 8.112126 10.352379 8.923427 10.019351 45 H 1.083963 3.396664 2.130134 3.865822 3.383099 46 H 3.385475 1.082785 3.865975 2.146945 3.393168 47 H 2.145683 3.867065 1.083803 3.400760 2.153494 48 H 3.865833 2.146262 3.400749 1.083884 2.152385 31 32 33 34 35 31 C 0.000000 32 H 9.790362 0.000000 33 H 8.270820 3.284235 0.000000 34 H 9.899323 2.615678 1.778292 0.000000 35 H 8.257661 3.057504 4.227142 4.724602 0.000000 36 H 9.988150 2.501822 4.714530 4.544874 1.774150 37 H 9.057373 2.480630 4.850784 4.873856 1.772633 38 H 8.665093 4.037556 2.580357 3.467060 3.457182 39 H 10.546193 4.292682 4.525175 4.592697 3.542659 40 H 13.912703 4.476906 6.137091 4.647142 6.477250 41 H 13.030794 5.770745 6.595393 6.127500 5.579853 42 H 11.729996 4.893894 3.590668 2.548098 6.822012 43 H 6.629003 5.152912 4.676927 5.346925 5.910786 44 H 10.991751 6.965894 4.765760 5.188568 7.120504 45 H 4.580965 6.839989 5.928418 7.053033 6.668396 46 H 4.598041 5.564137 4.345184 5.891831 3.846120 47 H 2.671327 8.952353 7.684823 9.074709 8.166777 48 H 2.672997 8.039884 6.561817 8.226723 6.097314 36 37 38 39 40 36 H 0.000000 37 H 1.770479 0.000000 38 H 3.970095 4.802241 0.000000 39 H 3.138938 4.690220 2.434782 0.000000 40 H 5.000278 6.177885 6.059268 4.945781 0.000000 41 H 4.519293 6.284524 4.790178 2.500565 4.291315 42 H 6.420259 7.172204 4.531866 5.363526 4.616938 43 H 6.812511 5.586634 6.673073 8.353478 9.314110 44 H 7.260168 8.339950 3.700692 4.681470 7.072536 45 H 7.977454 6.697059 7.476561 9.332075 11.157606 46 H 5.542946 4.970324 4.289451 6.012494 9.453002 47 H 9.713475 8.505758 8.816094 10.769435 13.258268 48 H 7.853253 7.239832 6.357685 8.078962 11.880609 41 42 43 44 45 41 H 0.000000 42 H 6.229224 0.000000 43 H 10.479539 7.575445 0.000000 44 H 5.792628 4.161829 9.324444 0.000000 45 H 11.668127 9.204787 2.263464 10.151336 0.000000 46 H 8.491027 7.858106 4.773738 7.338788 4.286907 47 H 13.219856 11.068433 4.706335 11.292784 2.454687 48 H 10.536656 9.998523 6.327104 8.865578 4.949670 46 47 48 46 H 0.000000 47 H 4.949772 0.000000 48 H 2.480782 4.294525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757786 0.0629159 0.0597090 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.5578000122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000533 -0.001023 -0.000187 Rot= 1.000000 -0.000019 0.000059 -0.000006 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2530 2093. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3484 3063. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76697840 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112532 -0.000029006 0.000008132 2 9 0.000150178 0.000105091 0.000068074 3 9 0.000248667 0.000045009 0.000071269 4 8 -0.000032749 0.000234110 0.000095962 5 7 0.000009252 -0.000280140 -0.000036384 6 7 -0.000083015 -0.000104465 0.000202506 7 7 0.000027465 0.000053449 0.000203218 8 7 0.000265494 -0.000330019 -0.000080160 9 7 -0.000150030 -0.000049365 0.000068086 10 6 0.000127734 0.000029309 -0.000092062 11 6 0.000085737 -0.000070599 -0.000073768 12 6 -0.000210238 0.000184696 -0.000059961 13 6 0.000024153 -0.000075798 -0.000041357 14 6 0.000014224 -0.000010704 -0.000058753 15 6 0.000167669 -0.000052442 -0.000090236 16 6 -0.000013503 -0.000004419 -0.000071430 17 6 -0.000016005 -0.000002398 0.000000514 18 6 -0.000008999 0.000121287 -0.000046392 19 6 0.000085588 0.000024831 -0.000013978 20 6 0.000054295 -0.000028587 0.000085602 21 6 0.000007033 0.000309530 0.000042300 22 6 0.000048379 -0.000021170 0.000003471 23 6 -0.000362265 -0.000049180 -0.000152463 24 6 0.000089621 -0.000018467 -0.000000404 25 6 -0.000166103 0.000190325 -0.000129160 26 6 -0.000027938 0.000071754 -0.000164222 27 6 -0.000031753 0.000002713 -0.000009576 28 6 -0.000201023 -0.000012790 -0.000063116 29 6 0.000028289 -0.000085477 0.000261362 30 6 0.000057115 0.000029454 -0.000059597 31 6 0.000250132 0.000081121 -0.000096015 32 1 0.000015012 -0.000037743 0.000069546 33 1 0.000003299 -0.000078020 -0.000025286 34 1 -0.000121687 -0.000077222 0.000064332 35 1 -0.000036583 0.000054254 0.000100457 36 1 -0.000081607 0.000027905 -0.000022042 37 1 -0.000018384 -0.000029159 0.000020704 38 1 -0.000072731 -0.000079110 -0.000056335 39 1 0.000069154 -0.000008697 0.000046493 40 1 0.000000832 0.000002557 -0.000024719 41 1 -0.000028429 -0.000007161 0.000026086 42 1 -0.000051104 -0.000018371 0.000030028 43 1 0.000022023 0.000000821 -0.000039900 44 1 -0.000008743 0.000032105 -0.000004774 45 1 -0.000026407 -0.000034743 0.000055889 46 1 -0.000084069 -0.000040339 0.000040950 47 1 0.000046868 0.000023019 -0.000043623 48 1 0.000047685 0.000012250 -0.000009267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362265 RMS 0.000102250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274854 RMS 0.000075626 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= -5.42D-06 DEPred=-1.26D-05 R= 4.30D-01 Trust test= 4.30D-01 RLast= 4.58D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00334 0.00385 0.00669 0.00678 0.00802 Eigenvalues --- 0.00979 0.01105 0.01245 0.01511 0.01629 Eigenvalues --- 0.01629 0.01666 0.01707 0.01800 0.01822 Eigenvalues --- 0.02014 0.02118 0.02124 0.02175 0.02180 Eigenvalues --- 0.02200 0.02211 0.02211 0.02219 0.02224 Eigenvalues --- 0.02237 0.02243 0.02265 0.02270 0.02302 Eigenvalues --- 0.02305 0.02316 0.02351 0.02424 0.02512 Eigenvalues --- 0.02569 0.02588 0.02873 0.03854 0.04780 Eigenvalues --- 0.04821 0.05156 0.05486 0.05603 0.05681 Eigenvalues --- 0.05847 0.06622 0.07416 0.09357 0.12821 Eigenvalues --- 0.14351 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16063 0.16199 0.16931 Eigenvalues --- 0.17404 0.18764 0.19272 0.21924 0.22301 Eigenvalues --- 0.22518 0.22862 0.23205 0.23641 0.23962 Eigenvalues --- 0.24133 0.24291 0.24729 0.24825 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25142 0.25792 Eigenvalues --- 0.26344 0.27460 0.28255 0.29225 0.29540 Eigenvalues --- 0.29689 0.31215 0.31913 0.32938 0.34547 Eigenvalues --- 0.34573 0.34668 0.34731 0.34964 0.35226 Eigenvalues --- 0.35320 0.35470 0.35505 0.35521 0.35623 Eigenvalues --- 0.35653 0.35690 0.35731 0.35906 0.35975 Eigenvalues --- 0.36109 0.39374 0.40389 0.42144 0.42699 Eigenvalues --- 0.43253 0.43378 0.44409 0.45966 0.46303 Eigenvalues --- 0.46753 0.47086 0.47594 0.47747 0.47974 Eigenvalues --- 0.48258 0.48479 0.48602 0.49860 0.51915 Eigenvalues --- 0.52625 0.53115 0.54883 0.56291 0.59460 Eigenvalues --- 0.61944 0.65927 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.15559769D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36315 0.36646 0.26882 0.05758 -0.05601 Iteration 1 RMS(Cart)= 0.01021456 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00003664 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 3.30413 0.00000 0.00024 -0.00013 0.00011 3.30424 R2 3.24528 0.00014 0.00010 0.00022 0.00032 3.24560 R3 2.56194 0.00010 0.00008 0.00010 0.00018 2.56211 R4 2.53369 -0.00026 -0.00019 -0.00020 -0.00039 2.53330 R5 2.65871 -0.00003 0.00013 -0.00040 -0.00027 2.65844 R6 1.84432 -0.00006 -0.00002 -0.00002 -0.00004 1.84428 R7 2.55664 0.00005 0.00036 -0.00042 -0.00006 2.55659 R8 2.74276 -0.00008 -0.00016 0.00005 -0.00011 2.74265 R9 2.53455 0.00004 -0.00006 0.00026 0.00021 2.53475 R10 2.44397 -0.00021 -0.00004 -0.00025 -0.00029 2.44368 R11 2.60771 -0.00012 0.00032 -0.00057 -0.00025 2.60746 R12 2.49433 0.00004 -0.00011 0.00020 0.00010 2.49442 R13 2.49420 -0.00014 0.00020 -0.00056 -0.00036 2.49384 R14 2.55746 -0.00014 0.00018 -0.00044 -0.00026 2.55720 R15 2.18672 -0.00017 0.00002 -0.00012 -0.00010 2.18662 R16 2.94712 0.00017 0.00092 -0.00072 0.00020 2.94732 R17 2.92105 -0.00004 0.00026 -0.00027 -0.00001 2.92104 R18 2.90069 -0.00020 0.00009 -0.00042 -0.00032 2.90037 R19 2.89439 -0.00007 0.00020 -0.00037 -0.00017 2.89422 R20 2.84896 0.00003 0.00022 -0.00027 -0.00005 2.84890 R21 2.06544 0.00005 -0.00015 0.00036 0.00021 2.06565 R22 2.06170 -0.00002 -0.00006 0.00005 -0.00001 2.06170 R23 2.05698 0.00013 0.00000 0.00013 0.00013 2.05711 R24 2.62940 -0.00020 -0.00013 -0.00007 -0.00020 2.62920 R25 2.63398 -0.00011 0.00021 -0.00038 -0.00017 2.63381 R26 2.05899 -0.00007 -0.00006 -0.00004 -0.00010 2.05888 R27 2.06283 0.00008 -0.00002 0.00014 0.00012 2.06295 R28 2.06383 0.00003 -0.00004 0.00010 0.00005 2.06389 R29 2.61098 -0.00002 -0.00010 0.00008 -0.00002 2.61096 R30 2.62547 0.00002 -0.00010 0.00010 0.00001 2.62547 R31 2.04577 0.00001 -0.00003 0.00007 0.00004 2.04581 R32 2.57959 -0.00000 -0.00015 0.00018 0.00003 2.57962 R33 2.78633 -0.00000 0.00014 -0.00019 -0.00004 2.78629 R34 2.61556 0.00004 0.00013 -0.00009 0.00005 2.61561 R35 2.04527 -0.00002 0.00005 -0.00009 -0.00004 2.04524 R36 2.61369 -0.00000 0.00014 -0.00013 0.00000 2.61370 R37 2.04673 -0.00002 0.00007 -0.00010 -0.00003 2.04669 R38 2.04202 0.00005 0.00004 0.00004 0.00008 2.04210 R39 2.03939 -0.00002 0.00008 -0.00013 -0.00005 2.03934 R40 2.64354 -0.00012 0.00004 -0.00025 -0.00021 2.64333 R41 2.64238 -0.00011 0.00039 -0.00061 -0.00022 2.64216 R42 2.04187 0.00003 0.00009 -0.00008 0.00001 2.04187 R43 2.61437 -0.00001 -0.00012 0.00013 0.00001 2.61438 R44 2.04839 0.00007 0.00001 0.00012 0.00012 2.04852 R45 2.61606 0.00005 -0.00019 0.00027 0.00008 2.61614 R46 2.04617 0.00005 -0.00012 0.00024 0.00012 2.04628 R47 2.64206 -0.00009 0.00020 -0.00037 -0.00017 2.64189 R48 2.04809 0.00001 0.00003 -0.00001 0.00003 2.04812 R49 2.64037 -0.00009 0.00010 -0.00024 -0.00013 2.64023 R50 2.04824 0.00001 0.00007 -0.00004 0.00002 2.04827 R51 2.71043 0.00011 -0.00017 0.00038 0.00020 2.71063 A1 1.55960 -0.00005 0.00023 -0.00043 -0.00019 1.55941 A2 1.88119 0.00001 0.00059 -0.00042 0.00017 1.88136 A3 2.10011 -0.00007 0.00000 0.00004 0.00004 2.10014 A4 1.90668 -0.00010 -0.00008 -0.00019 -0.00027 1.90640 A5 2.27568 0.00017 0.00009 0.00018 0.00027 2.27596 A6 1.95855 0.00014 0.00031 -0.00008 0.00022 1.95878 A7 1.79440 0.00013 0.00089 -0.00075 0.00014 1.79453 A8 1.79240 0.00023 0.00126 -0.00114 0.00011 1.79251 A9 1.87177 0.00003 0.00079 -0.00059 0.00020 1.87197 A10 1.90317 -0.00003 0.00046 -0.00029 0.00017 1.90335 A11 1.92956 0.00005 -0.00005 0.00002 -0.00003 1.92954 A12 1.92151 0.00017 -0.00003 0.00063 0.00059 1.92211 A13 1.90938 -0.00013 -0.00047 -0.00032 -0.00079 1.90859 A14 1.92767 -0.00009 -0.00065 0.00052 -0.00013 1.92754 A15 1.94184 -0.00020 0.00016 -0.00092 -0.00076 1.94108 A16 1.97032 0.00014 0.00059 -0.00031 0.00028 1.97060 A17 1.85512 0.00005 -0.00035 0.00059 0.00024 1.85536 A18 1.91651 0.00004 0.00016 -0.00023 -0.00007 1.91644 A19 1.90382 0.00003 -0.00038 0.00051 0.00012 1.90394 A20 1.87301 -0.00005 -0.00025 0.00048 0.00023 1.87324 A21 1.94756 0.00006 0.00020 0.00008 0.00028 1.94784 A22 1.89270 -0.00003 -0.00030 0.00042 0.00012 1.89282 A23 1.87628 0.00005 0.00013 -0.00003 0.00010 1.87638 A24 1.89527 -0.00006 0.00010 -0.00059 -0.00049 1.89478 A25 1.94259 -0.00006 -0.00013 -0.00008 -0.00021 1.94238 A26 1.90861 0.00004 -0.00001 0.00023 0.00022 1.90883 A27 2.14261 -0.00027 -0.00031 0.00014 -0.00017 2.14244 A28 2.11036 0.00018 0.00029 -0.00024 0.00005 2.11041 A29 2.03020 0.00010 0.00003 0.00009 0.00012 2.03032 A30 1.92101 -0.00013 0.00003 -0.00074 -0.00072 1.92030 A31 1.93350 -0.00003 0.00002 -0.00012 -0.00010 1.93339 A32 1.92094 0.00002 -0.00003 0.00023 0.00019 1.92114 A33 1.89992 0.00006 0.00002 0.00013 0.00015 1.90007 A34 1.89685 0.00006 0.00006 0.00025 0.00031 1.89716 A35 1.89089 0.00002 -0.00009 0.00028 0.00019 1.89108 A36 1.98305 -0.00001 -0.00039 0.00044 0.00005 1.98310 A37 2.11092 0.00013 0.00025 0.00005 0.00029 2.11121 A38 2.18894 -0.00011 0.00012 -0.00044 -0.00032 2.18862 A39 2.07803 -0.00019 -0.00019 -0.00005 -0.00024 2.07779 A40 2.04347 0.00019 0.00013 0.00015 0.00028 2.04375 A41 2.16169 -0.00001 0.00006 -0.00010 -0.00004 2.16165 A42 2.13074 -0.00006 -0.00006 -0.00006 -0.00012 2.13063 A43 2.05647 -0.00005 -0.00008 -0.00034 -0.00042 2.05604 A44 2.09594 0.00012 0.00013 0.00040 0.00054 2.09648 A45 1.99969 -0.00006 -0.00007 -0.00007 -0.00014 1.99955 A46 2.07297 -0.00009 0.00040 -0.00080 -0.00039 2.07258 A47 2.21050 0.00015 -0.00033 0.00086 0.00053 2.21103 A48 2.04525 0.00001 -0.00001 0.00011 0.00010 2.04535 A49 2.11327 0.00001 0.00001 0.00004 0.00005 2.11332 A50 2.12467 -0.00002 0.00000 -0.00015 -0.00015 2.12452 A51 2.06850 0.00003 0.00002 0.00014 0.00016 2.06866 A52 2.12331 0.00002 0.00006 0.00006 0.00012 2.12343 A53 2.09137 -0.00005 -0.00009 -0.00020 -0.00028 2.09109 A54 1.92947 -0.00006 -0.00072 0.00086 0.00014 1.92960 A55 2.14337 0.00005 0.00004 -0.00000 0.00004 2.14341 A56 2.21033 0.00001 0.00068 -0.00085 -0.00017 2.21016 A57 1.92386 -0.00002 -0.00008 0.00014 0.00006 1.92392 A58 2.11064 0.00005 0.00021 -0.00007 0.00014 2.11078 A59 2.24867 -0.00003 -0.00012 -0.00008 -0.00020 2.24847 A60 2.06896 0.00002 0.00006 0.00000 0.00006 2.06903 A61 2.08423 0.00005 -0.00002 0.00018 0.00016 2.08439 A62 2.12999 -0.00007 -0.00004 -0.00018 -0.00022 2.12977 A63 2.12361 0.00011 -0.00047 0.00089 0.00043 2.12404 A64 2.08466 -0.00010 0.00033 -0.00070 -0.00037 2.08428 A65 2.07492 -0.00002 0.00014 -0.00019 -0.00006 2.07486 A66 2.00180 -0.00020 -0.00134 0.00123 -0.00011 2.00169 A67 2.12495 0.00012 0.00058 -0.00043 0.00015 2.12510 A68 2.15644 0.00008 0.00076 -0.00080 -0.00005 2.15639 A69 2.10862 0.00002 -0.00008 0.00013 0.00005 2.10867 A70 2.09971 -0.00004 0.00003 -0.00018 -0.00016 2.09955 A71 2.07483 0.00002 0.00005 0.00006 0.00011 2.07493 A72 2.10741 -0.00004 -0.00004 -0.00012 -0.00016 2.10725 A73 2.07307 -0.00007 0.00010 -0.00051 -0.00041 2.07266 A74 2.10271 0.00011 -0.00006 0.00063 0.00057 2.10328 A75 2.09095 0.00008 -0.00010 0.00034 0.00024 2.09118 A76 2.10054 0.00003 -0.00007 0.00030 0.00023 2.10077 A77 2.09169 -0.00011 0.00018 -0.00064 -0.00047 2.09122 A78 2.09204 0.00011 -0.00016 0.00057 0.00041 2.09245 A79 2.10006 -0.00001 0.00002 0.00003 0.00005 2.10011 A80 2.09108 -0.00011 0.00014 -0.00060 -0.00046 2.09062 A81 2.09242 -0.00015 0.00025 -0.00073 -0.00048 2.09195 A82 2.09402 0.00005 -0.00013 0.00029 0.00017 2.09419 A83 2.09674 0.00009 -0.00012 0.00043 0.00031 2.09705 A84 3.14042 0.00000 0.00003 -0.00006 -0.00003 3.14039 A85 3.14106 -0.00000 0.00001 -0.00007 -0.00005 3.14101 D1 0.00635 0.00000 0.00009 -0.00013 -0.00004 0.00631 D2 3.12409 0.00001 -0.00110 0.00180 0.00070 3.12479 D3 -0.00515 0.00001 0.00030 -0.00009 0.00021 -0.00493 D4 3.13064 0.00001 0.00032 -0.00021 0.00011 3.13075 D5 -2.79620 -0.00017 -0.00042 -0.00063 -0.00105 -2.79725 D6 -0.71592 0.00004 0.00024 -0.00037 -0.00014 -0.71606 D7 1.40658 -0.00006 -0.00030 0.00010 -0.00020 1.40638 D8 3.10815 -0.00002 -0.00047 0.00009 -0.00038 3.10777 D9 0.00318 -0.00006 -0.00080 -0.00047 -0.00128 0.00190 D10 -0.99230 -0.00001 -0.00280 0.00210 -0.00070 -0.99300 D11 1.09447 -0.00007 -0.00275 0.00168 -0.00107 1.09340 D12 -3.12693 -0.00001 -0.00285 0.00217 -0.00068 -3.12761 D13 2.10389 0.00003 -0.00240 0.00280 0.00040 2.10429 D14 -2.09253 -0.00002 -0.00234 0.00238 0.00004 -2.09249 D15 -0.03074 0.00004 -0.00244 0.00286 0.00042 -0.03032 D16 -0.00785 0.00006 0.00076 0.00048 0.00124 -0.00661 D17 3.14025 0.00001 0.00047 -0.00034 0.00012 3.14037 D18 -3.10794 0.00002 0.00039 -0.00016 0.00023 -3.10771 D19 0.04016 -0.00003 0.00009 -0.00098 -0.00089 0.03927 D20 -0.00565 -0.00002 -0.00045 0.00030 -0.00015 -0.00580 D21 -3.12215 -0.00003 0.00079 -0.00173 -0.00093 -3.12308 D22 0.00156 0.00002 0.00070 -0.00038 0.00032 0.00188 D23 -3.13344 0.00001 0.00008 -0.00002 0.00006 -3.13339 D24 0.00244 0.00004 0.00062 0.00033 0.00094 0.00338 D25 3.14086 0.00001 0.00030 -0.00015 0.00015 3.14101 D26 0.00867 -0.00003 -0.00035 -0.00027 -0.00062 0.00805 D27 -3.13974 0.00002 -0.00004 0.00060 0.00056 -3.13919 D28 -0.00697 -0.00001 -0.00019 -0.00004 -0.00023 -0.00720 D29 3.13786 0.00003 0.00013 0.00044 0.00058 3.13844 D30 -0.89118 -0.00004 -0.00706 -0.00053 -0.00759 -0.89876 D31 1.27276 -0.00004 -0.00628 -0.00177 -0.00805 1.26471 D32 -2.96166 0.00001 -0.00648 -0.00099 -0.00747 -2.96912 D33 -2.95961 -0.00011 -0.00806 -0.00018 -0.00824 -2.96786 D34 -0.79568 -0.00012 -0.00727 -0.00143 -0.00871 -0.80438 D35 1.25309 -0.00006 -0.00747 -0.00065 -0.00812 1.24497 D36 1.20216 -0.00003 -0.00692 -0.00102 -0.00795 1.19421 D37 -2.91709 -0.00003 -0.00614 -0.00227 -0.00841 -2.92550 D38 -0.86832 0.00002 -0.00634 -0.00148 -0.00782 -0.87614 D39 1.18161 -0.00014 -0.00504 0.00012 -0.00492 1.17669 D40 -0.90363 -0.00010 -0.00485 -0.00006 -0.00492 -0.90855 D41 -3.00552 -0.00008 -0.00483 0.00008 -0.00474 -3.01026 D42 -3.05253 -0.00002 -0.00383 -0.00040 -0.00423 -3.05676 D43 1.14541 0.00002 -0.00364 -0.00058 -0.00423 1.14118 D44 -0.95647 0.00004 -0.00362 -0.00044 -0.00405 -0.96052 D45 -0.94205 -0.00013 -0.00486 -0.00006 -0.00492 -0.94696 D46 -3.02729 -0.00009 -0.00468 -0.00024 -0.00491 -3.03220 D47 1.15401 -0.00007 -0.00465 -0.00009 -0.00474 1.14927 D48 -3.08733 0.00009 0.00505 -0.00061 0.00443 -3.08290 D49 0.06089 0.00008 0.00400 0.00107 0.00507 0.06596 D50 1.13835 0.00011 0.00440 0.00029 0.00469 1.14304 D51 -1.99661 0.00010 0.00335 0.00197 0.00532 -1.99129 D52 -0.97934 0.00003 0.00516 -0.00061 0.00455 -0.97480 D53 2.16888 0.00003 0.00411 0.00107 0.00518 2.17406 D54 1.12112 0.00003 0.00133 -0.00040 0.00092 1.12204 D55 -0.98099 0.00006 0.00128 -0.00001 0.00127 -0.97972 D56 -3.07178 0.00004 0.00140 -0.00042 0.00098 -3.07081 D57 -1.07303 -0.00003 0.00032 0.00083 0.00116 -1.07187 D58 3.10805 -0.00000 0.00027 0.00123 0.00151 3.10955 D59 1.01725 -0.00002 0.00039 0.00082 0.00121 1.01847 D60 -3.12106 -0.00001 0.00076 0.00009 0.00085 -3.12022 D61 1.06001 0.00002 0.00071 0.00048 0.00119 1.06120 D62 -1.03078 -0.00000 0.00083 0.00007 0.00090 -1.02988 D63 1.94763 0.00009 0.00069 0.00009 0.00077 1.94840 D64 -1.22078 0.00010 -0.00065 0.00226 0.00161 -1.21917 D65 -2.15775 -0.00005 0.00145 -0.00152 -0.00007 -2.15782 D66 0.95702 -0.00004 0.00012 0.00066 0.00077 0.95780 D67 -0.09058 -0.00002 0.00094 -0.00076 0.00018 -0.09040 D68 3.02420 -0.00001 -0.00040 0.00142 0.00102 3.02521 D69 0.00200 0.00005 0.00048 0.00015 0.00063 0.00263 D70 -3.13914 0.00000 -0.00031 0.00071 0.00040 -3.13874 D71 3.13724 0.00006 0.00149 -0.00146 0.00002 3.13727 D72 -0.00389 0.00001 0.00069 -0.00091 -0.00021 -0.00411 D73 3.13876 -0.00001 0.00017 -0.00068 -0.00051 3.13825 D74 0.00582 0.00001 0.00018 -0.00055 -0.00038 0.00545 D75 0.00339 -0.00002 -0.00081 0.00090 0.00009 0.00348 D76 -3.12955 -0.00000 -0.00080 0.00102 0.00022 -3.12933 D77 -3.13968 -0.00005 -0.00090 0.00084 -0.00007 -3.13975 D78 0.00224 -0.00004 -0.00067 0.00058 -0.00009 0.00215 D79 0.00147 0.00000 -0.00012 0.00029 0.00016 0.00163 D80 -3.13980 0.00001 0.00011 0.00003 0.00014 -3.13965 D81 -0.00058 0.00001 0.00037 -0.00030 0.00007 -0.00050 D82 -3.14111 0.00001 0.00020 -0.00027 -0.00006 -3.14117 D83 3.13217 -0.00001 0.00036 -0.00043 -0.00007 3.13211 D84 -0.00836 -0.00001 0.00019 -0.00040 -0.00020 -0.00856 D85 0.00324 -0.00002 -0.00062 0.00028 -0.00034 0.00290 D86 -3.13195 -0.00002 -0.00065 0.00041 -0.00024 -3.13219 D87 3.13764 -0.00000 0.00007 -0.00013 -0.00006 3.13758 D88 0.00244 0.00000 0.00004 0.00001 0.00005 0.00249 D89 -3.01978 0.00000 0.00061 -0.00069 -0.00008 -3.01986 D90 0.12255 0.00000 0.00077 -0.00078 -0.00001 0.12253 D91 0.12928 -0.00002 -0.00010 -0.00028 -0.00038 0.12891 D92 -3.01158 -0.00001 0.00006 -0.00036 -0.00031 -3.01189 D93 3.14130 0.00001 0.00018 -0.00015 0.00003 3.14133 D94 0.00165 -0.00001 -0.00037 0.00038 0.00001 0.00166 D95 -0.00062 -0.00000 -0.00005 0.00010 0.00005 -0.00057 D96 -3.14028 -0.00002 -0.00060 0.00064 0.00003 -3.14024 D97 3.14148 -0.00001 -0.00031 0.00016 -0.00014 3.14134 D98 -0.00207 0.00000 0.00025 -0.00038 -0.00013 -0.00220 D99 -0.00115 -0.00001 -0.00014 0.00013 -0.00001 -0.00116 D100 3.13848 0.00001 0.00041 -0.00041 0.00001 3.13849 D101 -3.13492 0.00000 0.00009 0.00003 0.00012 -3.13480 D102 0.01528 0.00001 0.00002 0.00021 0.00023 0.01551 D103 0.00594 0.00000 -0.00006 0.00012 0.00005 0.00600 D104 -3.12704 0.00000 -0.00013 0.00030 0.00017 -3.12687 D105 3.13595 -0.00000 -0.00007 -0.00009 -0.00016 3.13579 D106 -0.00414 -0.00001 -0.00004 -0.00020 -0.00024 -0.00438 D107 -0.00493 -0.00000 0.00008 -0.00017 -0.00009 -0.00502 D108 3.13816 -0.00001 0.00011 -0.00028 -0.00017 3.13799 D109 -0.00298 0.00000 0.00002 0.00001 0.00003 -0.00296 D110 -3.14042 0.00000 -0.00005 0.00008 0.00004 -3.14038 D111 3.13012 -0.00000 0.00008 -0.00017 -0.00009 3.13004 D112 -0.00731 -0.00000 0.00002 -0.00010 -0.00008 -0.00739 D113 0.00098 0.00000 -0.00005 0.00010 0.00005 0.00103 D114 -3.13958 0.00000 0.00005 -0.00005 -0.00000 -3.13958 D115 3.14104 0.00000 -0.00008 0.00021 0.00013 3.14117 D116 0.00048 0.00000 0.00001 0.00006 0.00008 0.00056 D117 -0.00107 -0.00000 0.00002 -0.00008 -0.00007 -0.00114 D118 -3.14088 -0.00000 -0.00010 0.00008 -0.00003 -3.14091 D119 3.13639 -0.00000 0.00008 -0.00015 -0.00008 3.13631 D120 -0.00343 -0.00000 -0.00004 0.00000 -0.00004 -0.00347 D121 0.00207 0.00000 0.00000 0.00003 0.00003 0.00209 D122 -3.14131 0.00000 0.00012 -0.00013 -0.00001 -3.14132 D123 -3.14056 0.00000 -0.00010 0.00018 0.00008 -3.14047 D124 -0.00075 0.00000 0.00002 0.00002 0.00004 -0.00070 Item Value Threshold Converged? Maximum Force 0.000275 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.042290 0.000006 NO RMS Displacement 0.010220 0.000004 NO Predicted change in Energy=-5.743100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741031 -1.759668 2.567889 2 9 0 -3.545727 -1.053296 1.755072 3 9 0 -7.012012 -1.081241 -1.385061 4 8 0 -0.861021 0.244267 -1.284555 5 7 0 -2.098757 2.038062 0.692722 6 7 0 1.536854 -1.035341 0.247608 7 7 0 -1.805524 2.732588 -0.430643 8 7 0 -3.464085 3.746775 0.703517 9 7 0 8.611033 1.018353 -1.646239 10 6 0 -1.548704 -0.227394 -0.151561 11 6 0 -0.893018 -1.582317 0.256826 12 6 0 -1.401161 0.801234 0.992768 13 6 0 -3.030711 -0.457390 -0.477747 14 6 0 -0.804800 -2.537482 -0.937131 15 6 0 0.470902 -1.411161 0.875869 16 6 0 -3.958504 -0.858185 0.478447 17 6 0 -3.515133 -0.278728 -1.772338 18 6 0 2.641510 -0.992080 1.073284 19 6 0 -5.296302 -1.074853 0.209485 20 6 0 -4.850770 -0.483933 -2.095193 21 6 0 -3.091351 2.657520 1.348622 22 6 0 2.396983 -1.350395 2.367598 23 6 0 -5.719314 -0.878400 -1.093686 24 6 0 3.935258 -0.570459 0.505460 25 6 0 -2.651822 3.744254 -0.378798 26 6 0 5.120427 -0.640741 1.245084 27 6 0 3.984908 -0.086168 -0.805220 28 6 0 6.323294 -0.232682 0.696818 29 6 0 5.183814 0.323524 -1.363208 30 6 0 6.360665 0.253412 -0.613448 31 6 0 7.605930 0.676706 -1.185858 32 1 0 -1.543392 -2.020833 1.018123 33 1 0 -0.341514 1.025489 1.123708 34 1 0 -1.806428 0.414813 1.926277 35 1 0 -0.142070 -2.124650 -1.696999 36 1 0 -1.790446 -2.698300 -1.378008 37 1 0 -0.410051 -3.503772 -0.615771 38 1 0 -1.032125 1.202139 -1.359965 39 1 0 -2.811149 0.021783 -2.537920 40 1 0 -5.979968 -1.384775 0.989167 41 1 0 -5.219978 -0.343489 -3.103651 42 1 0 -3.499443 2.287206 2.278188 43 1 0 3.083012 -1.390617 3.199681 44 1 0 -2.677840 4.503900 -1.146762 45 1 0 5.110559 -1.025283 2.258568 46 1 0 3.066760 -0.035809 -1.377079 47 1 0 7.237406 -0.291383 1.276138 48 1 0 5.214373 0.699622 -2.379302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419946 0.000000 3 F 8.729018 4.677216 0.000000 4 O 4.628569 4.258010 6.292993 0.000000 5 N 5.099353 3.574745 6.179588 2.942672 0.000000 6 N 2.557672 5.301452 8.703495 3.120052 4.781381 7 N 5.971307 4.705165 6.524088 2.795173 1.352887 8 N 7.174942 4.914582 6.345052 4.795408 2.187221 9 N 9.349502 12.792476 15.765660 9.510511 11.009548 10 C 3.871196 2.881920 5.665537 1.406787 2.479449 11 C 2.835944 3.092163 6.355231 2.390249 3.840698 12 C 3.691641 2.935908 6.378044 2.405861 1.451348 13 C 5.019747 2.367662 4.130758 2.418846 2.909607 14 C 3.908932 4.118670 6.391460 2.803924 5.026564 15 C 1.748530 4.127271 7.823979 3.030164 4.305094 16 C 5.221501 1.355811 3.584177 3.730681 3.448597 17 C 6.256652 3.611581 3.608625 2.748776 3.667446 18 C 2.536701 6.224988 9.962022 4.399509 5.638858 19 C 6.517701 2.335341 2.342281 4.862504 4.488658 20 C 7.391892 4.105100 2.352027 4.135880 4.659024 21 C 5.973719 3.760561 6.068191 4.210913 1.341334 22 C 1.717498 5.981577 10.133316 5.147404 5.873546 23 C 7.477955 3.587546 1.340564 4.989972 4.980505 24 C 3.983832 7.599986 11.121047 5.183843 6.576381 25 C 7.105461 5.326251 6.580974 4.034510 2.089288 26 C 4.709662 8.690944 12.422068 6.554391 7.719956 27 C 4.970030 8.012546 11.057063 4.880777 6.615676 28 C 6.082290 9.959462 13.523485 7.467778 8.722800 29 C 6.287410 9.371456 12.276482 6.045866 7.759016 30 C 6.764147 10.269078 13.461247 7.252808 8.743734 31 C 8.194716 11.661965 14.724615 8.478562 9.978142 32 H 2.772827 2.342769 6.046811 3.301308 4.109616 33 H 3.318834 3.871298 7.431540 2.584556 2.073393 34 H 3.410217 2.282502 6.348326 3.351465 2.059624 35 H 4.370623 4.964823 6.955725 2.509735 5.183393 36 H 4.781162 3.950094 5.466231 3.087275 5.178427 37 H 3.808225 4.632299 7.074345 3.833855 5.939345 38 H 5.229189 4.594414 6.401055 0.975952 2.459675 39 H 6.469995 4.486110 4.493662 2.328824 3.874266 40 H 6.914097 2.573329 2.606570 5.833285 5.183386 41 H 8.348985 5.187883 2.590215 4.759734 5.461342 42 H 5.868794 3.381530 6.091302 4.881394 2.130187 43 H 2.453617 6.792706 11.091667 6.191657 6.700105 44 H 8.044849 6.329005 7.073587 4.632958 3.130399 45 H 4.441596 8.670961 12.658431 7.058700 7.988128 46 H 4.893207 7.387193 10.132849 3.938840 5.938652 47 H 6.784348 10.820622 14.517293 8.510499 9.640054 48 H 7.108698 9.844040 12.395341 6.190011 8.044292 6 7 8 9 10 6 N 0.000000 7 N 5.082204 0.000000 8 N 6.934398 2.250715 0.000000 9 N 7.605808 10.626426 12.600559 0.000000 10 C 3.214465 2.984182 4.493758 10.344380 0.000000 11 C 2.490691 4.463596 5.933729 10.035542 1.559654 12 C 3.544038 2.433051 3.607705 10.356424 1.545748 13 C 4.660775 3.417493 4.388416 11.792938 1.534809 14 C 3.023802 5.388099 7.018220 10.089832 2.550886 15 C 1.293139 4.905074 6.489848 8.861450 2.556506 16 C 5.503057 4.284323 4.636892 12.885222 2.569425 17 C 5.493198 3.713615 4.726218 12.195992 2.548803 18 C 1.379810 5.992583 7.737684 6.860966 4.432029 19 C 6.833376 5.204988 5.181620 14.185879 3.859148 20 C 6.826017 4.731834 5.258760 13.552806 3.840202 21 C 6.022436 2.196537 1.319684 12.190236 3.599034 22 C 2.309424 6.493225 7.943704 7.767642 4.814120 23 C 7.380764 5.366248 5.450527 14.465885 4.324973 24 C 2.456612 6.689019 8.569014 5.386743 5.533824 25 C 6.386072 1.319991 1.353212 11.657137 4.128255 26 C 3.740677 7.883921 9.655953 4.826662 6.826330 27 C 2.828842 6.450953 8.512064 4.829939 5.573875 28 C 4.874018 8.725919 10.565458 3.505532 7.917584 29 C 4.212073 7.451450 9.527652 3.508379 6.862828 30 C 5.066700 8.536180 10.510171 2.591514 7.937420 31 C 6.466809 9.662943 11.642177 1.157110 9.257132 32 H 3.324576 4.976208 6.087146 10.929219 2.141170 33 H 2.922813 2.733774 4.163221 9.371272 2.157160 34 H 4.012282 3.305625 3.917262 11.029533 2.190037 35 H 2.790497 5.288052 7.160439 9.300422 2.822513 36 H 4.059432 5.512919 6.976590 11.048811 2.769113 37 H 3.260217 6.393263 7.977348 10.143542 3.499525 38 H 3.766996 1.950400 4.080142 9.649156 1.941819 39 H 5.270845 3.577759 4.980844 11.500195 2.711193 40 H 7.561391 6.032788 5.722244 15.020576 4.719840 41 H 7.573927 5.316552 5.857299 13.974102 4.712384 42 H 6.366071 3.225755 2.147366 12.793543 4.004033 43 H 3.351352 7.353765 8.688389 7.735961 5.834099 44 H 7.098669 2.100311 2.148243 11.825277 4.964929 45 H 4.100661 8.317791 9.935554 5.628257 7.126790 46 H 2.445257 5.683213 7.828713 5.650015 4.779237 47 H 5.840175 9.686696 11.452359 3.484615 8.901582 48 H 4.840960 7.563674 9.700750 3.489451 7.180627 11 12 13 14 15 11 C 0.000000 12 C 2.545808 0.000000 13 C 2.524836 2.530214 0.000000 14 C 1.531553 3.902202 3.080990 0.000000 15 C 1.507576 2.900513 3.873403 2.486560 0.000000 16 C 3.157640 3.091635 1.391310 3.843143 4.481447 17 C 3.562632 3.644313 1.393755 3.625665 4.917711 18 C 3.675305 4.423307 5.904717 4.278678 2.219491 19 C 4.432683 4.393787 2.446722 4.860823 5.815308 20 C 4.733101 4.804889 2.435046 4.682739 6.164994 21 C 4.899073 2.535581 3.611366 6.118908 5.428380 22 C 3.915770 4.576633 6.193006 4.752034 2.436953 23 C 5.060881 5.081428 2.790200 5.189365 6.517802 24 C 4.939425 5.531399 7.035923 5.330891 3.584097 25 C 5.645332 3.479470 4.219852 6.571410 6.156614 26 C 6.166420 6.683866 8.333236 6.593027 4.727362 27 C 5.211580 5.747171 7.033062 5.382160 4.114597 28 C 7.354608 7.798959 9.430138 7.667569 5.972551 29 C 6.571501 7.010044 8.298933 6.650593 5.498558 30 C 7.532807 7.945186 9.419214 7.696606 6.299062 31 C 8.911601 9.267664 10.720342 9.007400 7.714826 32 H 1.093095 2.825763 2.625662 2.153012 2.109340 33 H 2.802908 1.091003 3.463433 4.142035 2.580447 34 H 2.758607 1.088577 2.835302 4.233013 3.102219 35 H 2.162286 4.169047 3.551138 1.089514 2.739425 36 H 2.173357 4.244864 2.714850 1.091666 3.442439 37 H 2.164872 4.701359 4.020865 1.092161 2.716632 38 H 3.222819 2.415009 2.743482 3.770309 3.753316 39 H 3.750063 3.880899 2.126530 3.624610 4.947640 40 H 5.143191 5.073867 3.421987 5.641075 6.451919 41 H 5.616946 5.716153 3.420707 5.385277 7.025853 42 H 5.084542 2.874579 3.917613 6.393512 5.604289 43 H 4.950349 5.457332 7.195276 5.791683 3.496233 44 H 6.495975 4.462873 5.018615 7.289258 6.999540 45 H 6.352966 6.880472 8.607566 6.891350 4.856663 46 H 4.554247 5.126317 6.177838 4.630432 3.702141 47 H 8.295137 8.712000 10.418153 8.638322 6.870204 48 H 7.032541 7.426067 8.540258 6.984922 6.127974 16 17 18 19 20 16 C 0.000000 17 C 2.366091 0.000000 18 C 6.628118 6.819875 0.000000 19 C 1.381661 2.781007 7.985102 0.000000 20 C 2.749513 1.389341 8.150565 2.420584 0.000000 21 C 3.724157 4.305989 6.801550 4.482193 4.982384 22 C 6.648563 7.296621 1.365076 7.994999 8.555536 23 C 2.360606 2.382979 8.637827 1.384120 1.383108 24 C 7.899050 7.796269 1.474440 9.250065 9.163251 25 C 4.860528 4.344150 7.249880 5.528394 5.065466 26 C 9.113836 9.154714 2.509579 10.477078 10.516977 27 C 8.083416 7.564590 2.480761 9.388716 8.938202 28 C 10.303121 10.143643 3.778088 11.660264 11.520336 29 C 9.400538 8.729363 3.759071 10.689324 10.093595 30 C 10.436146 9.957790 4.269477 11.761224 11.332939 31 C 11.783970 11.177427 5.703862 13.095134 12.543658 32 H 2.734185 3.835280 4.309847 3.953872 4.795158 33 H 4.128827 4.489981 3.601605 5.458678 5.742218 34 H 2.889320 4.132847 4.742477 4.164817 5.123278 35 H 4.571834 3.845863 4.087236 5.594896 5.002236 36 H 3.396016 2.997394 5.344367 4.176930 3.844913 37 H 4.559382 4.623862 4.298084 5.518708 5.570287 38 H 4.023480 2.920334 4.922488 5.082428 4.238567 39 H 3.345032 1.082597 6.618172 3.863526 2.147513 40 H 2.150453 3.863246 8.630827 1.082292 3.405860 41 H 3.832447 2.164043 8.925830 3.393757 1.083064 42 H 3.652847 4.794896 7.065183 4.337242 5.350864 43 H 7.567797 8.336234 2.208013 8.902465 9.581370 44 H 5.747466 4.895502 7.964288 6.310169 5.522647 45 H 9.243628 9.550294 2.739015 10.606787 10.884684 46 H 7.312565 6.598224 2.664502 8.575406 7.962649 47 H 11.238594 11.176336 4.653428 12.603389 12.550974 48 H 9.733199 8.805104 4.626211 10.969269 10.138473 21 22 23 24 25 21 C 0.000000 22 C 6.871937 0.000000 23 C 5.037240 8.836150 0.000000 24 C 7.778432 2.538139 9.790958 0.000000 25 C 2.087620 7.680402 5.593701 7.923905 0.000000 26 C 8.850003 3.029982 11.091723 1.398788 9.070448 27 C 7.889252 3.766504 9.740779 1.398172 7.674643 28 C 9.869836 4.410975 12.192098 2.419385 9.875509 29 C 9.015538 4.948469 10.972486 2.418681 8.606256 30 C 9.948370 5.212448 12.142385 2.795231 9.667779 31 C 11.170454 6.623392 13.415997 4.229635 10.736977 32 H 4.938866 4.218665 4.816971 5.690520 6.034586 33 H 3.205576 3.832944 6.120651 4.606523 3.871270 34 H 2.648481 4.580326 5.109134 5.996368 4.136815 35 H 6.390870 4.854607 5.746545 4.887836 6.517710 36 H 6.149120 5.777628 4.339225 6.392093 6.576237 37 H 7.000696 4.627847 5.942159 5.361269 7.590492 38 H 3.700675 5.671767 5.135103 5.594355 3.169930 39 H 4.704342 7.285028 3.369505 7.424751 4.306272 40 H 4.981312 8.489675 2.159313 9.960361 6.265367 41 H 5.775799 9.432207 2.139024 9.843553 5.543455 42 H 1.080631 6.928780 5.130148 8.159877 3.146589 43 H 7.611609 1.079173 9.806952 2.942415 8.488859 44 H 3.131621 8.507487 6.182438 8.497766 1.080513 45 H 9.036723 2.735155 11.337783 2.159070 9.484658 46 H 7.252985 4.024841 8.830932 2.141050 6.927309 47 H 10.741718 5.073706 13.184736 3.402354 10.808423 48 H 9.312134 5.888405 11.121532 3.401631 8.668842 26 27 28 29 30 26 C 0.000000 27 C 2.408465 0.000000 28 C 1.383472 2.783097 0.000000 29 C 2.781548 1.384403 2.418984 0.000000 30 C 2.406625 2.407553 1.398028 1.397152 0.000000 31 C 3.717912 3.720035 2.452878 2.454147 1.434404 32 H 6.809013 6.134298 8.073752 7.511461 8.385007 33 H 5.711729 4.865642 6.795947 6.099734 6.966564 34 H 7.039853 6.422743 8.247617 7.726093 8.554394 35 H 6.209003 4.688564 7.149184 5.871117 7.008197 36 H 7.672961 6.364436 8.730232 7.600786 8.702745 37 H 6.499686 5.570600 7.600056 6.818958 7.743322 38 H 6.930828 5.209424 7.771181 6.277728 7.490708 39 H 8.812489 7.014292 9.693623 8.086435 9.374402 40 H 11.128246 10.208083 12.360544 11.536117 12.551624 41 H 11.221579 9.490992 12.153311 10.569434 11.860383 42 H 9.162005 8.435391 10.263369 9.618460 10.474713 43 H 2.921271 4.307463 4.254946 5.307693 5.290160 44 H 9.643715 8.097999 10.337041 8.906627 10.002282 45 H 1.084029 3.396442 2.130260 3.865476 3.383239 46 H 3.385149 1.082846 3.865853 2.147378 3.393611 47 H 2.145837 3.866899 1.083817 3.400220 2.153141 48 H 3.865433 2.146342 3.400207 1.083896 2.152052 31 32 33 34 35 31 C 0.000000 32 H 9.790013 0.000000 33 H 8.283575 3.276544 0.000000 34 H 9.916978 2.612719 1.778487 0.000000 35 H 8.254718 3.057183 4.233148 4.727270 0.000000 36 H 9.985964 2.502287 4.714297 4.539827 1.774253 37 H 9.058552 2.480560 4.852288 4.875160 1.772807 38 H 8.655772 4.037852 2.583947 3.466816 3.460248 39 H 10.524853 4.292427 4.529244 4.592711 3.526799 40 H 13.912479 4.482032 6.133485 4.640596 6.468691 41 H 13.008561 5.772329 6.598794 6.125971 5.562046 42 H 11.744047 4.896233 3.591277 2.548725 6.821916 43 H 6.630503 5.153638 4.677030 5.365422 5.909097 44 H 10.972915 6.967485 4.765795 5.188792 7.118327 45 H 4.581235 6.841409 5.934532 7.073118 6.666725 46 H 4.598729 5.561548 4.358511 5.904504 3.842160 47 H 2.671036 8.953212 7.693986 9.094632 8.164379 48 H 2.672897 8.038082 6.576104 8.240799 6.093729 36 37 38 39 40 36 H 0.000000 37 H 1.770673 0.000000 38 H 3.973512 4.804831 0.000000 39 H 3.128272 4.678618 2.438390 0.000000 40 H 4.988082 6.171706 6.057368 4.945722 0.000000 41 H 4.503850 6.269955 4.792444 2.501186 4.291040 42 H 6.414337 7.173198 4.527824 5.366636 4.614978 43 H 6.812919 5.587897 6.666866 8.346021 9.328666 44 H 7.260347 8.339523 3.695330 4.694941 7.081154 45 H 7.977941 6.699393 7.469120 9.319662 11.168724 46 H 5.539071 4.969364 4.281782 5.991717 9.447863 47 H 9.712871 8.507783 8.807088 10.752608 13.265627 48 H 7.849583 7.239662 6.349040 8.055658 11.874535 41 42 43 44 45 41 H 0.000000 42 H 6.232574 0.000000 43 H 10.477028 7.596331 0.000000 44 H 5.812837 4.161616 9.317956 0.000000 45 H 11.659255 9.225243 2.264974 10.140379 0.000000 46 H 8.470286 7.865901 4.773102 7.325464 4.286502 47 H 13.204988 11.087523 4.708219 11.277291 2.455048 48 H 10.511348 10.007159 6.327468 8.847526 4.949334 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481442 4.293832 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749321 0.0629399 0.0597566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.4243802483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000775 0.000271 -0.001217 Rot= 1.000000 -0.000031 0.000000 -0.000031 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698398 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028173 0.000001116 -0.000017016 2 9 0.000032470 -0.000003091 0.000026618 3 9 0.000104567 0.000022962 0.000030710 4 8 -0.000015842 0.000021223 0.000037089 5 7 0.000004801 -0.000134584 0.000039661 6 7 -0.000051859 -0.000073970 0.000102189 7 7 -0.000133902 0.000066786 0.000042795 8 7 0.000195296 -0.000179073 -0.000058889 9 7 -0.000045485 -0.000016418 0.000020362 10 6 0.000049581 0.000057278 -0.000070761 11 6 0.000018023 -0.000033776 -0.000019835 12 6 0.000010029 0.000044190 0.000040013 13 6 -0.000026853 -0.000001892 0.000014917 14 6 -0.000004155 -0.000062610 -0.000050474 15 6 0.000002747 0.000056757 -0.000031357 16 6 -0.000027222 0.000000399 -0.000022374 17 6 -0.000033758 0.000011997 -0.000027925 18 6 -0.000007277 0.000031323 0.000022823 19 6 0.000057876 0.000012490 0.000023530 20 6 0.000031262 -0.000007986 0.000032195 21 6 -0.000047882 0.000009533 0.000117870 22 6 0.000047921 -0.000001966 -0.000000266 23 6 -0.000151398 -0.000029659 -0.000075120 24 6 0.000051349 -0.000021505 0.000030045 25 6 -0.000014125 0.000211354 -0.000146490 26 6 0.000018245 0.000028190 -0.000043697 27 6 0.000006703 0.000033583 -0.000087808 28 6 -0.000082714 -0.000024814 0.000023135 29 6 -0.000015459 -0.000032937 0.000082152 30 6 0.000022457 0.000018579 -0.000049312 31 6 0.000055099 0.000023445 -0.000019720 32 1 -0.000017819 -0.000006482 0.000032717 33 1 0.000009377 -0.000009135 -0.000001158 34 1 -0.000027516 -0.000019526 -0.000004565 35 1 -0.000002725 0.000019616 0.000028141 36 1 0.000011223 -0.000010982 -0.000001214 37 1 -0.000003934 -0.000003962 -0.000006194 38 1 -0.000006665 0.000009601 -0.000046585 39 1 0.000025129 0.000010569 0.000023509 40 1 -0.000006162 -0.000001145 -0.000005315 41 1 -0.000013735 -0.000001458 0.000000341 42 1 -0.000018051 -0.000017857 0.000014887 43 1 0.000024220 -0.000004217 -0.000008684 44 1 -0.000000780 0.000012933 -0.000017612 45 1 -0.000009205 -0.000010987 0.000024830 46 1 -0.000012040 -0.000006925 0.000019665 47 1 0.000016943 0.000003965 -0.000003084 48 1 0.000009419 0.000009071 -0.000014738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211354 RMS 0.000050073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204925 RMS 0.000031727 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= -5.58D-06 DEPred=-5.74D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 4.2426D-01 9.2841D-02 Trust test= 9.72D-01 RLast= 3.09D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 1 -1 0 Eigenvalues --- 0.00342 0.00438 0.00662 0.00687 0.00783 Eigenvalues --- 0.01004 0.01105 0.01256 0.01508 0.01629 Eigenvalues --- 0.01629 0.01646 0.01704 0.01796 0.01806 Eigenvalues --- 0.02013 0.02117 0.02124 0.02175 0.02180 Eigenvalues --- 0.02201 0.02211 0.02211 0.02219 0.02224 Eigenvalues --- 0.02237 0.02243 0.02265 0.02269 0.02303 Eigenvalues --- 0.02305 0.02317 0.02384 0.02454 0.02509 Eigenvalues --- 0.02566 0.02583 0.02868 0.03875 0.04768 Eigenvalues --- 0.04870 0.05234 0.05513 0.05595 0.05684 Eigenvalues --- 0.05846 0.06626 0.07484 0.09268 0.12804 Eigenvalues --- 0.14142 0.15912 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16030 0.16192 0.16912 Eigenvalues --- 0.17494 0.19107 0.19262 0.21802 0.22233 Eigenvalues --- 0.22492 0.22866 0.23270 0.23646 0.23762 Eigenvalues --- 0.24260 0.24444 0.24570 0.24815 0.24974 Eigenvalues --- 0.24999 0.25000 0.25000 0.25113 0.26003 Eigenvalues --- 0.26436 0.27485 0.28855 0.29290 0.29530 Eigenvalues --- 0.29956 0.31367 0.32567 0.32883 0.34492 Eigenvalues --- 0.34558 0.34655 0.34730 0.34925 0.35235 Eigenvalues --- 0.35326 0.35439 0.35509 0.35522 0.35621 Eigenvalues --- 0.35655 0.35700 0.35729 0.35894 0.36012 Eigenvalues --- 0.36154 0.39215 0.40325 0.42139 0.42690 Eigenvalues --- 0.43213 0.43319 0.44270 0.45929 0.46412 Eigenvalues --- 0.46869 0.47079 0.47485 0.47748 0.47912 Eigenvalues --- 0.48069 0.48491 0.48621 0.49890 0.51967 Eigenvalues --- 0.52706 0.53090 0.54926 0.55917 0.60563 Eigenvalues --- 0.62405 0.65828 1.29692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.41400911D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86860 0.14291 0.03478 -0.06594 0.00539 RFO-DIIS coefs: 0.01425 Iteration 1 RMS(Cart)= 0.00254258 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30424 0.00001 -0.00000 0.00007 0.00006 3.30430 R2 3.24560 0.00006 -0.00003 0.00026 0.00024 3.24584 R3 2.56211 0.00004 -0.00001 0.00011 0.00011 2.56222 R4 2.53330 -0.00011 0.00002 -0.00029 -0.00027 2.53303 R5 2.65844 0.00001 -0.00002 -0.00007 -0.00009 2.65835 R6 1.84428 0.00001 -0.00001 0.00001 0.00001 1.84429 R7 2.55659 0.00013 -0.00005 0.00020 0.00015 2.55674 R8 2.74265 -0.00001 -0.00002 -0.00006 -0.00008 2.74258 R9 2.53475 -0.00001 0.00001 0.00005 0.00006 2.53481 R10 2.44368 -0.00008 0.00001 -0.00020 -0.00019 2.44349 R11 2.60746 0.00000 -0.00001 -0.00007 -0.00008 2.60738 R12 2.49442 -0.00002 0.00000 0.00001 0.00001 2.49444 R13 2.49384 0.00001 -0.00002 -0.00010 -0.00012 2.49372 R14 2.55720 -0.00003 0.00001 -0.00013 -0.00012 2.55708 R15 2.18662 -0.00005 0.00000 -0.00006 -0.00006 2.18656 R16 2.94732 0.00009 -0.00011 0.00039 0.00027 2.94759 R17 2.92104 0.00000 -0.00005 0.00003 -0.00002 2.92102 R18 2.90037 0.00000 0.00003 -0.00010 -0.00007 2.90030 R19 2.89422 0.00006 0.00000 0.00011 0.00011 2.89433 R20 2.84890 0.00003 -0.00003 0.00006 0.00004 2.84894 R21 2.06565 0.00004 0.00000 0.00015 0.00015 2.06580 R22 2.06170 0.00001 0.00001 0.00001 0.00002 2.06172 R23 2.05711 0.00001 -0.00001 0.00007 0.00006 2.05717 R24 2.62920 -0.00003 0.00003 -0.00012 -0.00009 2.62910 R25 2.63381 -0.00001 -0.00000 -0.00006 -0.00006 2.63376 R26 2.05888 -0.00001 0.00002 -0.00007 -0.00005 2.05883 R27 2.06295 -0.00001 -0.00001 0.00002 0.00001 2.06296 R28 2.06389 0.00000 -0.00000 0.00002 0.00002 2.06390 R29 2.61096 -0.00002 0.00001 -0.00005 -0.00004 2.61092 R30 2.62547 0.00000 0.00000 -0.00000 -0.00000 2.62547 R31 2.04581 0.00000 0.00000 0.00002 0.00002 2.04583 R32 2.57962 -0.00003 0.00001 -0.00004 -0.00003 2.57959 R33 2.78629 0.00002 -0.00001 0.00004 0.00002 2.78631 R34 2.61561 0.00003 -0.00001 0.00008 0.00007 2.61568 R35 2.04524 0.00000 -0.00000 -0.00001 -0.00001 2.04522 R36 2.61370 0.00000 -0.00001 0.00001 0.00001 2.61370 R37 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R38 2.04210 0.00002 -0.00001 0.00008 0.00007 2.04217 R39 2.03934 0.00001 -0.00000 0.00001 0.00000 2.03935 R40 2.64333 -0.00003 0.00001 -0.00012 -0.00012 2.64321 R41 2.64216 0.00004 -0.00002 0.00001 -0.00001 2.64216 R42 2.04187 0.00002 -0.00001 0.00006 0.00005 2.04192 R43 2.61438 -0.00004 0.00001 -0.00007 -0.00006 2.61432 R44 2.04852 0.00003 -0.00001 0.00010 0.00010 2.04861 R45 2.61614 -0.00002 0.00001 -0.00001 -0.00000 2.61614 R46 2.04628 -0.00000 0.00000 0.00003 0.00003 2.04632 R47 2.64189 0.00002 -0.00001 -0.00002 -0.00002 2.64187 R48 2.04812 0.00001 -0.00000 0.00004 0.00004 2.04815 R49 2.64023 -0.00001 0.00000 -0.00006 -0.00006 2.64017 R50 2.04827 0.00002 -0.00001 0.00005 0.00004 2.04831 R51 2.71063 0.00001 0.00000 0.00008 0.00008 2.71071 A1 1.55941 0.00002 -0.00002 0.00005 0.00003 1.55943 A2 1.88136 0.00007 -0.00009 0.00044 0.00035 1.88171 A3 2.10014 0.00007 -0.00006 0.00025 0.00019 2.10033 A4 1.90640 -0.00005 0.00005 -0.00024 -0.00019 1.90621 A5 2.27596 -0.00001 -0.00000 0.00002 0.00002 2.27598 A6 1.95878 0.00007 -0.00004 0.00030 0.00026 1.95904 A7 1.79453 0.00013 -0.00014 0.00057 0.00043 1.79497 A8 1.79251 0.00020 -0.00015 0.00076 0.00061 1.79312 A9 1.87197 0.00003 -0.00007 0.00046 0.00039 1.87236 A10 1.90335 0.00002 -0.00011 0.00033 0.00022 1.90357 A11 1.92954 -0.00000 -0.00000 0.00014 0.00014 1.92968 A12 1.92211 -0.00004 -0.00009 -0.00009 -0.00018 1.92193 A13 1.90859 -0.00000 0.00015 -0.00048 -0.00033 1.90826 A14 1.92754 -0.00001 0.00011 -0.00034 -0.00022 1.92731 A15 1.94108 0.00003 0.00007 -0.00000 0.00007 1.94115 A16 1.97060 -0.00001 -0.00014 0.00014 -0.00001 1.97059 A17 1.85536 -0.00001 0.00000 -0.00010 -0.00010 1.85526 A18 1.91644 -0.00000 -0.00002 0.00006 0.00005 1.91649 A19 1.90394 0.00000 0.00008 0.00009 0.00017 1.90411 A20 1.87324 -0.00001 0.00001 -0.00019 -0.00018 1.87306 A21 1.94784 0.00005 -0.00010 0.00030 0.00020 1.94803 A22 1.89282 0.00000 -0.00001 0.00019 0.00018 1.89300 A23 1.87638 -0.00002 0.00006 -0.00013 -0.00008 1.87631 A24 1.89478 -0.00002 -0.00001 -0.00021 -0.00021 1.89456 A25 1.94238 -0.00002 0.00007 -0.00029 -0.00022 1.94216 A26 1.90883 0.00002 -0.00001 0.00015 0.00014 1.90898 A27 2.14244 -0.00005 0.00007 -0.00023 -0.00016 2.14228 A28 2.11041 0.00003 -0.00005 0.00014 0.00009 2.11050 A29 2.03032 0.00002 -0.00002 0.00009 0.00007 2.03039 A30 1.92030 -0.00005 0.00003 -0.00051 -0.00048 1.91982 A31 1.93339 0.00002 0.00002 0.00010 0.00012 1.93351 A32 1.92114 0.00001 -0.00001 0.00013 0.00012 1.92126 A33 1.90007 0.00001 -0.00001 0.00011 0.00010 1.90018 A34 1.89716 0.00001 -0.00003 0.00015 0.00011 1.89727 A35 1.89108 -0.00001 -0.00001 0.00003 0.00003 1.89110 A36 1.98310 -0.00005 0.00004 -0.00018 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1.06145 D62 -1.02988 -0.00000 -0.00025 0.00030 0.00006 -1.02982 D63 1.94840 -0.00002 -0.00021 -0.00016 -0.00037 1.94803 D64 -1.21917 -0.00003 -0.00013 -0.00064 -0.00076 -1.21993 D65 -2.15782 0.00001 -0.00023 -0.00002 -0.00025 -2.15807 D66 0.95780 0.00000 -0.00015 -0.00049 -0.00064 0.95715 D67 -0.09040 0.00001 -0.00014 0.00001 -0.00013 -0.09053 D68 3.02521 -0.00000 -0.00006 -0.00047 -0.00052 3.02469 D69 0.00263 -0.00000 -0.00006 0.00016 0.00009 0.00272 D70 -3.13874 0.00000 0.00002 0.00010 0.00011 -3.13863 D71 3.13727 0.00000 -0.00011 0.00012 0.00001 3.13728 D72 -0.00411 0.00000 -0.00003 0.00007 0.00004 -0.00407 D73 3.13825 -0.00000 0.00001 -0.00024 -0.00023 3.13802 D74 0.00545 -0.00000 -0.00000 -0.00023 -0.00023 0.00521 D75 0.00348 -0.00000 0.00005 -0.00021 -0.00015 0.00332 D76 -3.12933 -0.00001 0.00004 -0.00020 -0.00015 -3.12948 D77 -3.13975 0.00000 0.00007 0.00004 0.00010 -3.13964 D78 0.00215 0.00000 0.00005 0.00000 0.00006 0.00221 D79 0.00163 0.00000 -0.00001 0.00009 0.00008 0.00171 D80 -3.13965 0.00000 -0.00002 0.00006 0.00004 -3.13962 D81 -0.00050 0.00000 -0.00004 0.00019 0.00015 -0.00035 D82 -3.14117 -0.00000 -0.00001 -0.00001 -0.00002 -3.14119 D83 3.13211 0.00000 -0.00002 0.00017 0.00015 3.13225 D84 -0.00856 0.00000 0.00000 -0.00002 -0.00002 -0.00858 D85 0.00290 -0.00001 0.00012 -0.00055 -0.00043 0.00247 D86 -3.13219 -0.00001 0.00010 -0.00053 -0.00043 -3.13262 D87 3.13758 -0.00000 -0.00001 0.00003 0.00002 3.13760 D88 0.00249 -0.00000 -0.00002 0.00005 0.00003 0.00252 D89 -3.01986 0.00000 -0.00004 -0.00006 -0.00010 -3.01995 D90 0.12253 0.00000 -0.00005 0.00012 0.00006 0.12260 D91 0.12891 -0.00001 0.00009 -0.00066 -0.00057 0.12834 D92 -3.01189 -0.00001 0.00007 -0.00048 -0.00041 -3.01230 D93 3.14133 0.00000 -0.00002 0.00014 0.00012 3.14145 D94 0.00166 -0.00000 0.00003 -0.00012 -0.00009 0.00157 D95 -0.00057 0.00000 -0.00001 0.00018 0.00016 -0.00041 D96 -3.14024 -0.00000 0.00004 -0.00009 -0.00004 -3.14029 D97 3.14134 -0.00001 0.00005 -0.00028 -0.00023 3.14110 D98 -0.00220 0.00000 -0.00001 -0.00002 -0.00002 -0.00222 D99 -0.00116 -0.00000 0.00002 -0.00009 -0.00007 -0.00124 D100 3.13849 0.00000 -0.00003 0.00017 0.00014 3.13863 D101 -3.13480 0.00000 -0.00002 0.00011 0.00010 -3.13470 D102 0.01551 0.00000 -0.00001 0.00015 0.00014 0.01565 D103 0.00600 -0.00000 0.00000 -0.00006 -0.00006 0.00593 D104 -3.12687 -0.00000 0.00000 -0.00003 -0.00002 -3.12690 D105 3.13579 -0.00000 0.00002 -0.00014 -0.00012 3.13567 D106 -0.00438 -0.00000 0.00002 -0.00013 -0.00011 -0.00449 D107 -0.00502 0.00000 -0.00000 0.00004 0.00004 -0.00499 D108 3.13799 0.00000 0.00000 0.00004 0.00004 3.13804 D109 -0.00296 0.00000 -0.00000 0.00006 0.00005 -0.00290 D110 -3.14038 0.00000 0.00000 0.00001 0.00002 -3.14036 D111 3.13004 0.00000 -0.00001 0.00002 0.00002 3.13005 D112 -0.00739 -0.00000 0.00000 -0.00002 -0.00002 -0.00741 D113 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D114 -3.13958 0.00000 -0.00000 0.00002 0.00002 -3.13957 D115 3.14117 -0.00000 -0.00000 -0.00001 -0.00001 3.14117 D116 0.00056 -0.00000 -0.00001 0.00002 0.00001 0.00057 D117 -0.00114 -0.00000 0.00000 -0.00002 -0.00002 -0.00115 D118 -3.14091 -0.00000 0.00001 -0.00008 -0.00007 -3.14098 D119 3.13631 0.00000 -0.00000 0.00003 0.00002 3.13633 D120 -0.00347 -0.00000 0.00001 -0.00004 -0.00003 -0.00350 D121 0.00209 -0.00000 -0.00000 -0.00001 -0.00001 0.00208 D122 -3.14132 0.00000 -0.00001 0.00006 0.00004 -3.14128 D123 -3.14047 -0.00000 0.00000 -0.00003 -0.00003 -3.14050 D124 -0.00070 0.00000 -0.00001 0.00003 0.00002 -0.00068 Item Value Threshold Converged? Maximum Force 0.000205 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.011855 0.000006 NO RMS Displacement 0.002543 0.000004 NO Predicted change in Energy=-7.061871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739225 -1.760038 2.566718 2 9 0 -3.542029 -1.054053 1.755434 3 9 0 -7.013753 -1.082029 -1.378788 4 8 0 -0.862579 0.243834 -1.288209 5 7 0 -2.097617 2.038199 0.690690 6 7 0 1.536822 -1.035643 0.247252 7 7 0 -1.806063 2.732786 -0.433173 8 7 0 -3.461553 3.747742 0.703797 9 7 0 8.611568 1.018882 -1.643057 10 6 0 -1.548729 -0.227456 -0.154190 11 6 0 -0.892970 -1.582537 0.254115 12 6 0 -1.399819 0.801311 0.989825 13 6 0 -3.031188 -0.457520 -0.478091 14 6 0 -0.803475 -2.537206 -0.940219 15 6 0 0.470347 -1.411314 0.874510 16 6 0 -3.957216 -0.858749 0.479560 17 6 0 -3.517771 -0.278604 -1.771803 18 6 0 2.640873 -0.992228 1.073657 19 6 0 -5.295391 -1.075658 0.212798 20 6 0 -4.853880 -0.484183 -2.092456 21 6 0 -3.088670 2.658301 1.348372 22 6 0 2.395494 -1.350904 2.367696 23 6 0 -5.720716 -0.879102 -1.089643 24 6 0 3.934917 -0.570583 0.506490 25 6 0 -2.651366 3.745223 -0.379990 26 6 0 5.119691 -0.640489 1.246665 27 6 0 3.985070 -0.086437 -0.804222 28 6 0 6.322711 -0.232281 0.698924 29 6 0 5.184224 0.323404 -1.361562 30 6 0 6.360776 0.253679 -0.611360 31 6 0 7.606287 0.677212 -1.183162 32 1 0 -1.543876 -2.021448 1.014842 33 1 0 -0.339934 1.025241 1.119473 34 1 0 -1.804186 0.414853 1.923747 35 1 0 -0.140049 -2.123522 -1.698974 36 1 0 -1.788619 -2.698004 -1.382236 37 1 0 -0.408778 -3.503591 -0.619052 38 1 0 -1.034153 1.201566 -1.364365 39 1 0 -2.814909 0.022403 -2.538235 40 1 0 -5.977710 -1.385893 0.993529 41 1 0 -5.224934 -0.343564 -3.100212 42 1 0 -3.495614 2.288230 2.278582 43 1 0 3.081092 -1.391423 3.200122 44 1 0 -2.678277 4.504987 -1.147842 45 1 0 5.109329 -1.024925 2.260238 46 1 0 3.067044 -0.036419 -1.376341 47 1 0 7.236631 -0.290665 1.278615 48 1 0 5.215320 0.699434 -2.377689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414265 0.000000 3 F 8.725559 4.677285 0.000000 4 O 4.630522 4.257667 6.293096 0.000000 5 N 5.098408 3.575196 6.179559 2.942975 0.000000 6 N 2.557504 5.298083 8.703935 3.122792 4.780616 7 N 5.971876 4.705712 6.524341 2.795734 1.352968 8 N 7.173051 4.916265 6.346808 4.795845 2.187014 9 N 9.349780 12.788930 15.768142 9.512417 11.007817 10 C 3.871289 2.881522 5.665370 1.406739 2.479575 11 C 2.836142 3.090431 6.354593 2.390672 3.840768 12 C 3.690882 2.935574 6.377581 2.406002 1.451308 13 C 5.018309 2.367582 4.130628 2.418895 2.909676 14 C 3.909286 4.118976 6.393546 2.803350 5.026827 15 C 1.748563 4.123448 7.822885 3.032088 4.304342 16 C 5.217769 1.355868 3.584094 3.730613 3.448911 17 C 6.256151 3.611552 3.608579 2.748972 3.667190 18 C 2.536735 6.220685 9.961644 4.402322 5.637681 19 C 6.513518 2.335481 2.342211 4.862500 4.488902 20 C 7.390435 4.105114 2.351976 4.136098 4.658894 21 C 5.971505 3.762022 6.069081 4.211495 1.341364 22 C 1.717622 5.976384 10.131256 5.150133 5.872514 23 C 7.475016 3.587722 1.340421 4.990181 4.980669 24 C 3.983941 7.595941 11.121565 5.186539 6.575039 25 C 7.105428 5.327886 6.582582 4.035387 2.089719 26 C 4.710033 8.686500 12.422094 6.557071 7.718421 27 C 4.969878 8.009079 11.058727 4.882932 6.614222 28 C 6.082599 9.955130 13.524060 7.470192 8.721070 29 C 6.287299 9.368060 12.278688 6.047771 7.757414 30 C 6.764397 10.265351 13.462952 7.255004 8.742097 31 C 8.195018 11.658369 14.726804 8.480598 9.976441 32 H 2.772942 2.340287 6.044131 3.301471 4.110041 33 H 3.319169 3.870572 7.431134 2.584703 2.073497 34 H 3.407712 2.281691 6.347202 3.351497 2.059559 35 H 4.370511 4.964893 6.959528 2.509014 5.182903 36 H 4.781632 3.952467 5.469316 3.085579 5.179200 37 H 3.808808 4.632028 7.075793 3.833653 5.939616 38 H 5.231575 4.594607 6.400831 0.975955 2.460521 39 H 6.470665 4.485873 4.493815 2.328774 3.873486 40 H 6.908844 2.573550 2.606454 5.833257 5.183747 41 H 8.348154 5.187896 2.590079 4.760097 5.461120 42 H 5.865609 3.383297 6.091987 4.882051 2.130331 43 H 2.453858 6.787243 11.089095 6.194491 6.699148 44 H 8.045360 6.330719 7.075622 4.633992 3.130880 45 H 4.442086 8.666122 12.657601 7.061509 7.986632 46 H 4.892578 7.383999 10.134879 3.940590 5.937203 47 H 6.784876 10.816174 14.517626 8.513018 9.638332 48 H 7.108557 9.841168 12.398453 6.191559 8.042779 6 7 8 9 10 6 N 0.000000 7 N 5.083199 0.000000 8 N 6.933467 2.250219 0.000000 9 N 7.605680 10.626774 12.598201 0.000000 10 C 3.214801 2.984474 4.494134 10.344163 0.000000 11 C 2.490588 4.464091 5.933945 10.035083 1.559800 12 C 3.542552 2.433218 3.607495 10.354095 1.545738 13 C 4.661230 3.417748 4.389340 11.793671 1.534773 14 C 3.023536 5.388422 7.019169 10.088745 2.551115 15 C 1.293039 4.905674 6.488824 8.861347 2.556640 16 C 5.501792 4.284817 4.638504 12.884306 2.569237 17 C 5.495326 3.713535 4.726861 12.199218 2.548807 18 C 1.379768 5.993455 7.735873 6.861071 4.432296 19 C 6.832418 5.205472 5.183554 14.185726 3.858965 20 C 6.827841 4.731945 5.259924 13.556529 3.840158 21 C 6.021035 2.196481 1.319622 12.187367 3.599542 22 C 2.309326 6.494187 7.941647 7.767985 4.814451 23 C 7.381304 5.366674 5.452332 14.467998 4.324949 24 C 2.456490 6.689847 8.567067 5.386837 5.533950 25 C 6.386786 1.319998 1.353146 11.656842 4.129041 26 C 3.740578 7.884599 9.653447 4.826718 6.826479 27 C 2.828517 6.451583 8.510420 4.830099 5.573631 28 C 4.873821 8.726410 10.562785 3.505588 7.917537 29 C 4.211749 7.451921 9.525820 3.508506 6.862496 30 C 5.066567 8.536684 10.507915 2.591524 7.937302 31 C 6.466712 9.663343 11.639839 1.157079 9.256972 32 H 3.324410 4.976769 6.087511 10.928910 2.141276 33 H 2.920655 2.734219 4.162848 9.368084 2.157001 34 H 4.009602 3.305735 3.917052 11.026099 2.189895 35 H 2.789834 5.287871 7.160827 9.298851 2.822375 36 H 4.059215 5.513121 6.978387 11.047495 2.769341 37 H 3.259848 6.393696 7.978170 10.142385 3.499806 38 H 3.769924 1.951307 4.080757 9.651475 1.942014 39 H 5.274084 3.577043 4.980670 11.504725 2.710961 40 H 7.559616 6.033376 5.724438 15.019372 4.719651 41 H 7.576664 5.316550 5.858223 13.979569 4.712431 42 H 6.363949 3.225806 2.147390 12.789619 4.004675 43 H 3.351237 7.354877 8.686130 7.736415 5.834507 44 H 7.100136 2.100525 2.148373 11.826190 4.965807 45 H 4.100614 8.318503 9.932818 5.628369 7.127072 46 H 2.444603 5.683769 7.827479 5.650358 4.778651 47 H 5.840079 9.687197 11.449467 3.484470 8.901655 48 H 4.840678 7.564092 9.699272 3.489446 7.180211 11 12 13 14 15 11 C 0.000000 12 C 2.545760 0.000000 13 C 2.524631 2.529980 0.000000 14 C 1.531612 3.902100 3.082428 0.000000 15 C 1.507595 2.899401 3.872983 2.486663 0.000000 16 C 3.156627 3.091350 1.391261 3.844356 4.479355 17 C 3.562887 3.643971 1.393723 3.627701 4.918443 18 C 3.675346 4.421652 5.904754 4.278573 2.219567 19 C 4.431698 4.393434 2.446638 4.862395 5.813283 20 C 4.733031 4.804528 2.434973 4.684905 6.165213 21 C 4.899306 2.535584 3.612148 6.119890 5.427053 22 C 3.915977 4.575474 6.192376 4.752159 2.437098 23 C 5.060398 5.081153 2.790212 5.191425 6.516932 24 C 4.939255 5.529477 7.036249 5.330378 3.584064 25 C 5.646156 3.479854 4.221012 6.572478 6.157007 26 C 6.166418 6.681974 8.333373 6.592715 4.727481 27 C 5.210918 5.744888 7.033630 5.380978 4.114209 28 C 7.354393 7.796820 9.430351 7.666941 5.972530 29 C 6.570792 7.007641 8.299600 6.649297 5.498172 30 C 7.532435 7.942955 9.419796 7.695692 6.298981 31 C 8.911207 9.265378 10.721036 9.006420 7.714765 32 H 1.093173 2.826543 2.624274 2.153244 2.109277 33 H 2.802713 1.091014 3.463184 4.141042 2.579411 34 H 2.758179 1.088610 2.834677 4.233010 3.099884 35 H 2.161969 4.167890 3.553140 1.089485 2.739095 36 H 2.173498 4.245355 2.716841 1.091670 3.442586 37 H 2.165020 4.701364 4.021872 1.092170 2.716839 38 H 3.223451 2.415808 2.743392 3.769818 3.755426 39 H 3.750586 3.880255 2.126334 3.626447 4.949270 40 H 5.141982 5.073554 3.421919 5.642482 6.449205 41 H 5.617158 5.715824 3.420676 5.387665 7.026715 42 H 5.084787 2.874749 3.918429 6.394773 5.602400 43 H 4.950622 5.456378 7.194539 5.791814 3.496407 44 H 6.496980 4.463327 5.019919 7.290436 7.000453 45 H 6.353193 6.878815 8.607463 6.891383 4.856922 46 H 4.553085 5.123807 6.178399 4.628721 3.701284 47 H 8.295116 8.709999 10.418347 8.637909 6.870353 48 H 7.031713 7.423651 8.541189 6.983413 6.127547 16 17 18 19 20 16 C 0.000000 17 C 2.366076 0.000000 18 C 6.626126 6.821642 0.000000 19 C 1.381639 2.780984 7.983254 0.000000 20 C 2.749467 1.389341 8.151915 2.420531 0.000000 21 C 3.725432 4.306394 6.799227 4.483480 4.983018 22 C 6.645615 7.297396 1.365063 7.991812 8.555559 23 C 2.360666 2.383045 8.637641 1.384156 1.383111 24 C 7.897438 7.798617 1.474453 9.248781 9.165421 25 C 4.862163 4.344996 7.250126 5.530205 5.066704 26 C 9.111879 9.156848 2.509620 10.475314 10.518854 27 C 8.082356 7.567415 2.480676 9.388283 8.941186 28 C 10.301333 10.146020 3.778078 11.658812 11.522649 29 C 9.399635 8.732435 3.758964 10.689168 10.097026 30 C 10.434968 9.960705 4.269572 11.760638 11.336075 31 C 11.782972 11.180552 5.703998 13.094830 12.547168 32 H 2.731777 3.833948 4.309858 3.951159 4.793184 33 H 4.128394 4.489782 3.599652 5.458241 5.742000 34 H 2.888473 4.132111 4.739312 4.163831 5.122381 35 H 4.573448 3.849419 4.086666 5.597361 5.006242 36 H 3.398817 2.999204 5.344294 4.180143 3.847239 37 H 4.559995 4.625496 4.297974 5.519586 5.571955 38 H 4.023588 2.919807 4.925698 5.082455 4.238182 39 H 3.344903 1.082607 6.621238 3.863511 2.147732 40 H 2.150451 3.863217 8.627941 1.082286 3.405785 41 H 3.832400 2.164092 8.928206 3.393665 1.083064 42 H 3.654180 4.795284 7.061850 4.338480 5.351368 43 H 7.564587 8.336870 2.207941 8.898836 9.581140 44 H 5.749241 4.896613 7.965412 6.312228 5.524252 45 H 9.241248 9.552026 2.739036 10.604376 10.885949 46 H 7.311691 6.601124 2.664148 8.575297 7.965824 47 H 11.236699 11.178656 4.653513 12.601736 12.553168 48 H 9.732791 8.808549 4.626153 10.969806 10.142539 21 22 23 24 25 21 C 0.000000 22 C 6.869410 0.000000 23 C 5.038333 8.834515 0.000000 24 C 7.775939 2.538269 9.791530 0.000000 25 C 2.088030 7.680566 5.595435 7.924087 0.000000 26 C 8.847008 3.030289 11.091875 1.398727 9.070271 27 C 7.887018 3.766522 9.742282 1.398169 7.674887 28 C 9.866678 4.411253 12.192681 2.419305 9.875153 29 C 9.013115 4.948504 10.974409 2.418595 8.606323 30 C 9.945591 5.212766 12.143903 2.795316 9.667633 31 C 11.167609 6.623761 13.417893 4.229761 10.736723 32 H 4.939401 4.218825 4.814540 5.690395 6.035444 33 H 3.205437 3.832322 6.120419 4.603993 3.871616 34 H 2.648398 4.577368 5.108233 5.993079 4.137183 35 H 6.391127 4.854248 5.750105 4.886823 6.518328 36 H 6.151126 5.777842 4.342281 6.391562 6.577538 37 H 7.001535 4.628030 5.943575 5.360696 7.591552 38 H 3.701629 5.675021 5.135029 5.597523 3.170894 39 H 4.704106 7.287141 3.369694 7.428467 4.306293 40 H 4.982767 8.485287 2.159279 9.958017 6.267333 41 H 5.776219 9.433116 2.138922 9.846964 5.544460 42 H 1.080670 6.925055 5.131083 8.156342 3.146997 43 H 7.608890 1.079176 9.804916 2.942525 8.489017 44 H 3.132052 8.508444 6.184515 8.498974 1.080537 45 H 9.033540 2.735454 11.337232 2.159005 9.484382 46 H 7.251096 4.024508 8.832725 2.140931 6.927752 47 H 10.738393 5.074131 13.185133 3.402329 10.807953 48 H 9.310045 5.888462 11.124195 3.401598 8.669048 26 27 28 29 30 26 C 0.000000 27 C 2.408418 0.000000 28 C 1.383441 2.783034 0.000000 29 C 2.781385 1.384401 2.418789 0.000000 30 C 2.406675 2.407665 1.398017 1.397118 0.000000 31 C 3.718004 3.720210 2.452956 2.454261 1.434446 32 H 6.809106 6.133719 8.073668 7.510856 8.384763 33 H 5.709496 4.862313 6.793309 6.096263 6.963520 34 H 7.036495 6.419392 8.244114 7.722660 8.550985 35 H 6.208144 4.686887 7.148005 5.869342 7.006762 36 H 7.672629 6.363165 8.729529 7.599333 8.701684 37 H 6.499402 5.569302 7.599438 6.817542 7.742351 38 H 6.934006 5.212035 7.774093 6.280078 7.493362 39 H 8.816052 7.018430 9.697430 8.090815 9.378674 40 H 11.125287 10.206737 12.357910 11.535029 12.549984 41 H 11.224739 9.495360 12.157052 10.574417 11.865064 42 H 9.157823 8.432281 10.259035 9.615132 10.470892 43 H 2.921607 4.307544 4.255314 5.307802 5.290566 44 H 9.644579 8.099349 10.337796 8.907875 10.003295 45 H 1.084080 3.396414 2.130325 3.865364 3.383345 46 H 3.385029 1.082864 3.865805 2.147590 3.393821 47 H 2.145886 3.866854 1.083836 3.399998 2.153007 48 H 3.865292 2.146371 3.399993 1.083919 2.151903 31 32 33 34 35 31 C 0.000000 32 H 9.789763 0.000000 33 H 8.280439 3.277612 0.000000 34 H 9.913562 2.613319 1.778613 0.000000 35 H 8.253235 3.057114 4.230639 4.726183 0.000000 36 H 9.984786 2.502720 4.713787 4.540886 1.774298 37 H 9.057516 2.480888 4.851549 4.875161 1.772861 38 H 8.658232 4.038349 2.585050 3.467499 3.459421 39 H 10.529308 4.291527 4.528798 4.591825 3.530471 40 H 13.911123 4.479204 6.133021 4.639644 6.470854 41 H 13.013734 5.770541 6.598681 6.125102 5.566666 42 H 11.740156 4.896902 3.591238 2.548800 6.822340 43 H 6.630975 5.153903 4.676835 5.362621 5.908711 44 H 10.973849 6.968387 4.766256 5.189208 7.119233 45 H 4.581384 6.841725 5.932874 7.069857 6.666202 46 H 4.599056 5.560457 4.354734 5.901111 3.839992 47 H 2.670913 8.953350 7.691636 9.091222 8.163382 48 H 2.672847 8.037362 6.572453 8.237524 6.091774 36 37 38 39 40 36 H 0.000000 37 H 1.770700 0.000000 38 H 3.971925 4.804694 0.000000 39 H 3.128932 4.680316 2.437107 0.000000 40 H 4.991430 6.172363 6.057505 4.945701 0.000000 41 H 4.505895 6.271944 4.791997 2.501593 4.290901 42 H 6.417005 7.174262 4.528874 5.366476 4.616421 43 H 6.813167 5.588071 6.670336 8.348082 9.323678 44 H 7.261509 8.340717 3.696297 4.695255 7.083373 45 H 7.978000 6.699522 7.472441 9.322863 11.165002 46 H 5.537285 4.967505 4.283989 5.995901 9.446954 47 H 9.712390 8.507426 8.810105 10.756384 13.262714 48 H 7.847845 7.238004 6.350974 8.060318 11.874241 41 42 43 44 45 41 H 0.000000 42 H 6.232842 0.000000 43 H 10.477704 7.592242 0.000000 44 H 5.814262 4.162022 9.318947 0.000000 45 H 11.661718 9.220758 2.265270 10.141092 0.000000 46 H 8.474843 7.863265 4.772866 7.327025 4.286348 47 H 13.208615 11.082947 4.708754 11.277915 2.455226 48 H 10.517071 10.004274 6.327606 8.848934 4.949244 46 47 48 46 H 0.000000 47 H 4.949635 0.000000 48 H 2.481787 4.293548 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749892 0.0629478 0.0597548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.4517691536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000128 -0.000131 0.000405 Rot= 1.000000 0.000033 -0.000008 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3494 3069. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1637 1442. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698449 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012660 -0.000003718 -0.000000344 2 9 -0.000027625 -0.000005457 0.000007326 3 9 0.000006836 -0.000000424 0.000000284 4 8 0.000024184 -0.000009018 0.000026167 5 7 -0.000031466 0.000005661 -0.000080686 6 7 -0.000018397 0.000022270 -0.000013004 7 7 0.000030498 -0.000023556 -0.000038058 8 7 -0.000015757 0.000017683 0.000035072 9 7 0.000017657 0.000011313 -0.000006948 10 6 -0.000020153 0.000031716 -0.000010006 11 6 0.000002559 -0.000032846 0.000021335 12 6 0.000039850 0.000025102 0.000025473 13 6 -0.000000252 -0.000005770 -0.000023412 14 6 0.000003818 -0.000004911 -0.000011765 15 6 -0.000012571 -0.000023199 0.000007235 16 6 -0.000034093 -0.000005588 0.000009279 17 6 -0.000015123 0.000003376 -0.000011832 18 6 0.000008462 -0.000031169 0.000013934 19 6 0.000029611 -0.000001540 0.000028330 20 6 0.000008998 0.000007307 -0.000003093 21 6 -0.000001636 0.000017055 0.000038775 22 6 0.000001464 0.000013324 -0.000006793 23 6 -0.000009651 0.000005314 -0.000013183 24 6 0.000005500 -0.000002642 0.000018368 25 6 0.000006908 -0.000046181 0.000030790 26 6 0.000020689 -0.000005213 0.000024836 27 6 0.000016111 0.000022890 -0.000059935 28 6 0.000009666 -0.000013086 0.000037474 29 6 -0.000023421 0.000004342 -0.000024515 30 6 -0.000000601 0.000010350 -0.000015239 31 6 -0.000044562 -0.000021928 0.000017618 32 1 0.000027800 0.000018822 -0.000022179 33 1 -0.000006545 0.000014079 0.000013799 34 1 -0.000002780 0.000001071 -0.000018182 35 1 0.000000120 -0.000005768 -0.000008696 36 1 0.000005863 0.000003819 0.000002687 37 1 -0.000006600 0.000008078 0.000000240 38 1 -0.000012878 0.000004051 0.000020064 39 1 -0.000007377 -0.000001983 -0.000003617 40 1 -0.000006228 -0.000003021 0.000003577 41 1 -0.000002452 0.000001187 -0.000007727 42 1 -0.000002253 -0.000000277 -0.000008136 43 1 0.000006550 -0.000001418 0.000003836 44 1 0.000003911 -0.000009342 0.000001520 45 1 0.000002519 0.000005100 -0.000003882 46 1 0.000020852 0.000005302 0.000000822 47 1 -0.000002575 -0.000004008 0.000009617 48 1 -0.000008087 0.000002851 -0.000007226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080686 RMS 0.000018629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059965 RMS 0.000015869 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= -5.07D-07 DEPred=-7.06D-07 R= 7.19D-01 Trust test= 7.19D-01 RLast= 8.06D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 1 -1 0 Eigenvalues --- 0.00342 0.00466 0.00590 0.00678 0.00707 Eigenvalues --- 0.01001 0.01104 0.01256 0.01517 0.01614 Eigenvalues --- 0.01629 0.01633 0.01705 0.01802 0.01844 Eigenvalues --- 0.02013 0.02119 0.02124 0.02175 0.02180 Eigenvalues --- 0.02204 0.02211 0.02211 0.02219 0.02227 Eigenvalues --- 0.02237 0.02243 0.02265 0.02270 0.02303 Eigenvalues --- 0.02306 0.02317 0.02395 0.02448 0.02521 Eigenvalues --- 0.02561 0.02579 0.02886 0.03877 0.04824 Eigenvalues --- 0.04872 0.05367 0.05585 0.05669 0.05730 Eigenvalues --- 0.05839 0.06618 0.07479 0.09286 0.12804 Eigenvalues --- 0.13998 0.15877 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16017 0.16076 0.16239 0.16907 Eigenvalues --- 0.17533 0.18975 0.19516 0.21704 0.22195 Eigenvalues --- 0.22441 0.22863 0.23244 0.23643 0.23949 Eigenvalues --- 0.24248 0.24394 0.24674 0.24903 0.24992 Eigenvalues --- 0.25000 0.25000 0.25102 0.25284 0.26444 Eigenvalues --- 0.27229 0.27715 0.28773 0.29536 0.29866 Eigenvalues --- 0.29939 0.31676 0.32701 0.33696 0.34553 Eigenvalues --- 0.34646 0.34724 0.34806 0.34938 0.35276 Eigenvalues --- 0.35366 0.35425 0.35519 0.35524 0.35623 Eigenvalues --- 0.35687 0.35708 0.35807 0.35913 0.36107 Eigenvalues --- 0.36147 0.39740 0.40554 0.42166 0.42648 Eigenvalues --- 0.43235 0.43314 0.44966 0.46016 0.46694 Eigenvalues --- 0.46861 0.47118 0.47509 0.47817 0.47992 Eigenvalues --- 0.48250 0.48541 0.49460 0.50516 0.52255 Eigenvalues --- 0.52753 0.53097 0.55005 0.55954 0.60599 Eigenvalues --- 0.62728 0.66198 1.29855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.98633354D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41039 0.07167 -0.16900 -0.13867 -0.05997 RFO-DIIS coefs: -0.04827 -0.06615 Iteration 1 RMS(Cart)= 0.00129918 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000101 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 3.30430 0.00000 -0.00023 0.00017 -0.00006 3.30424 R2 3.24584 -0.00000 0.00002 0.00004 0.00005 3.24589 R3 2.56222 -0.00000 -0.00006 0.00006 -0.00000 2.56222 R4 2.53303 -0.00001 0.00010 -0.00014 -0.00004 2.53299 R5 2.65835 -0.00003 0.00010 -0.00015 -0.00005 2.65830 R6 1.84429 0.00000 0.00004 -0.00001 0.00002 1.84431 R7 2.55674 -0.00002 -0.00000 0.00001 0.00001 2.55675 R8 2.74258 -0.00002 0.00017 -0.00019 -0.00002 2.74255 R9 2.53481 0.00002 -0.00009 0.00010 0.00001 2.53482 R10 2.44349 0.00002 0.00003 -0.00003 -0.00000 2.44349 R11 2.60738 0.00003 -0.00014 0.00014 -0.00001 2.60738 R12 2.49444 -0.00001 0.00003 -0.00003 -0.00001 2.49443 R13 2.49372 -0.00002 0.00004 -0.00008 -0.00004 2.49368 R14 2.55708 0.00003 -0.00012 0.00010 -0.00002 2.55706 R15 2.18656 0.00002 -0.00003 0.00002 -0.00001 2.18655 R16 2.94759 0.00004 -0.00020 0.00034 0.00013 2.94773 R17 2.92102 -0.00000 -0.00007 0.00001 -0.00005 2.92097 R18 2.90030 0.00006 -0.00018 0.00032 0.00013 2.90043 R19 2.89433 0.00001 -0.00008 0.00014 0.00006 2.89439 R20 2.84894 0.00001 -0.00002 0.00006 0.00004 2.84898 R21 2.06580 -0.00004 0.00009 -0.00013 -0.00004 2.06576 R22 2.06172 -0.00000 0.00000 0.00000 0.00001 2.06172 R23 2.05717 -0.00002 0.00006 -0.00007 -0.00001 2.05716 R24 2.62910 0.00006 0.00000 0.00010 0.00010 2.62920 R25 2.63376 0.00003 -0.00015 0.00014 -0.00001 2.63375 R26 2.05883 0.00000 -0.00002 0.00001 -0.00001 2.05882 R27 2.06296 -0.00001 0.00005 -0.00006 -0.00001 2.06295 R28 2.06390 -0.00001 0.00003 -0.00004 -0.00001 2.06389 R29 2.61092 -0.00002 0.00003 -0.00007 -0.00004 2.61088 R30 2.62547 -0.00001 0.00009 -0.00007 0.00001 2.62549 R31 2.04583 -0.00000 0.00001 -0.00001 0.00000 2.04583 R32 2.57959 -0.00001 0.00006 -0.00007 -0.00001 2.57959 R33 2.78631 0.00002 -0.00004 0.00009 0.00005 2.78636 R34 2.61568 0.00002 -0.00004 0.00008 0.00004 2.61572 R35 2.04522 0.00001 -0.00003 0.00004 0.00001 2.04523 R36 2.61370 0.00000 -0.00008 0.00005 -0.00003 2.61367 R37 2.04669 0.00001 -0.00004 0.00005 0.00001 2.04670 R38 2.04217 -0.00001 0.00002 -0.00001 0.00001 2.04218 R39 2.03935 0.00001 -0.00003 0.00005 0.00001 2.03936 R40 2.64321 0.00002 -0.00004 0.00004 0.00000 2.64321 R41 2.64216 0.00006 -0.00018 0.00026 0.00008 2.64223 R42 2.04192 -0.00001 0.00001 -0.00001 -0.00000 2.04192 R43 2.61432 -0.00002 0.00003 -0.00009 -0.00006 2.61427 R44 2.04861 -0.00001 0.00003 -0.00001 0.00002 2.04863 R45 2.61614 -0.00003 0.00010 -0.00013 -0.00003 2.61611 R46 2.04632 -0.00002 0.00006 -0.00008 -0.00003 2.04629 R47 2.64187 0.00004 -0.00009 0.00014 0.00006 2.64192 R48 2.04815 0.00000 -0.00001 0.00002 0.00002 2.04817 R49 2.64017 0.00002 -0.00007 0.00007 -0.00000 2.64017 R50 2.04831 0.00001 -0.00002 0.00005 0.00003 2.04834 R51 2.71071 -0.00003 0.00010 -0.00013 -0.00002 2.71069 A1 1.55943 0.00001 -0.00001 0.00005 0.00004 1.55948 A2 1.88171 -0.00004 -0.00013 -0.00011 -0.00024 1.88147 A3 2.10033 -0.00002 0.00019 -0.00016 0.00002 2.10036 A4 1.90621 0.00004 -0.00009 0.00019 0.00010 1.90631 A5 2.27598 -0.00002 -0.00006 -0.00003 -0.00009 2.27589 A6 1.95904 -0.00000 -0.00003 0.00010 0.00006 1.95910 A7 1.79497 -0.00005 0.00002 -0.00009 -0.00007 1.79489 A8 1.79312 -0.00003 -0.00009 0.00016 0.00007 1.79319 A9 1.87236 -0.00001 -0.00010 0.00003 -0.00008 1.87228 A10 1.90357 -0.00003 0.00005 -0.00039 -0.00034 1.90323 A11 1.92968 0.00001 0.00007 -0.00004 0.00003 1.92970 A12 1.92193 0.00003 0.00018 0.00002 0.00020 1.92213 A13 1.90826 0.00000 -0.00012 0.00026 0.00014 1.90840 A14 1.92731 0.00000 -0.00007 0.00012 0.00004 1.92736 A15 1.94115 -0.00001 -0.00017 0.00014 -0.00003 1.94112 A16 1.97059 0.00001 0.00007 0.00000 0.00008 1.97067 A17 1.85526 -0.00000 0.00017 -0.00016 0.00001 1.85527 A18 1.91649 -0.00001 0.00001 -0.00003 -0.00002 1.91647 A19 1.90411 0.00000 -0.00008 0.00011 0.00003 1.90414 A20 1.87306 -0.00000 -0.00000 -0.00007 -0.00007 1.87298 A21 1.94803 -0.00006 0.00015 -0.00037 -0.00022 1.94781 A22 1.89300 0.00001 0.00015 -0.00012 0.00004 1.89303 A23 1.87631 0.00002 -0.00017 0.00017 -0.00001 1.87630 A24 1.89456 0.00002 -0.00003 0.00007 0.00004 1.89461 A25 1.94216 0.00002 -0.00013 0.00017 0.00004 1.94220 A26 1.90898 -0.00001 0.00003 0.00008 0.00011 1.90909 A27 2.14228 0.00004 -0.00018 0.00024 0.00005 2.14233 A28 2.11050 -0.00002 0.00010 -0.00014 -0.00003 2.11046 A29 2.03039 -0.00002 0.00008 -0.00010 -0.00002 2.03037 A30 1.91982 0.00002 -0.00009 0.00006 -0.00003 1.91979 A31 1.93351 -0.00001 -0.00003 0.00003 -0.00001 1.93351 A32 1.92126 -0.00001 0.00005 -0.00005 -0.00000 1.92126 A33 1.90018 -0.00000 -0.00001 0.00001 0.00001 1.90018 A34 1.89727 -0.00000 0.00004 0.00000 0.00004 1.89732 A35 1.89110 0.00000 0.00005 -0.00005 -0.00001 1.89110 A36 1.98295 -0.00001 0.00007 -0.00012 -0.00005 1.98290 A37 2.11140 0.00001 -0.00001 0.00011 0.00009 2.11150 A38 2.18857 -0.00001 -0.00005 0.00001 -0.00004 2.18853 A39 2.07767 0.00004 -0.00008 0.00017 0.00009 2.07776 A40 2.04390 -0.00004 0.00014 -0.00020 -0.00006 2.04384 A41 2.16161 -0.00000 -0.00006 0.00003 -0.00003 2.16159 A42 2.13056 0.00001 -0.00003 0.00006 0.00003 2.13059 A43 2.05576 0.00000 0.00006 -0.00008 -0.00002 2.05574 A44 2.09683 -0.00001 -0.00003 0.00002 -0.00000 2.09683 A45 1.99948 -0.00000 0.00000 -0.00002 -0.00001 1.99947 A46 2.07244 0.00004 -0.00015 0.00021 0.00007 2.07251 A47 2.21124 -0.00004 0.00014 -0.00020 -0.00005 2.21118 A48 2.04541 0.00000 -0.00001 0.00004 0.00003 2.04544 A49 2.11336 0.00000 0.00000 0.00002 0.00002 2.11338 A50 2.12441 -0.00000 0.00001 -0.00006 -0.00004 2.12437 A51 2.06875 -0.00000 -0.00002 0.00001 -0.00001 2.06874 A52 2.12352 0.00000 -0.00004 0.00005 0.00001 2.12353 A53 2.09092 0.00000 0.00006 -0.00006 -0.00001 2.09091 A54 1.92937 -0.00001 0.00012 -0.00023 -0.00010 1.92926 A55 2.14356 0.00001 0.00011 0.00002 0.00013 2.14369 A56 2.21025 0.00000 -0.00024 0.00020 -0.00003 2.21021 A57 1.92385 0.00000 -0.00004 -0.00000 -0.00004 1.92381 A58 2.11097 0.00000 -0.00002 0.00008 0.00006 2.11103 A59 2.24835 -0.00000 0.00006 -0.00008 -0.00002 2.24833 A60 2.06906 -0.00000 -0.00006 0.00004 -0.00002 2.06904 A61 2.08449 -0.00000 0.00001 0.00001 0.00002 2.08451 A62 2.12964 0.00001 0.00005 -0.00005 -0.00000 2.12964 A63 2.12416 -0.00004 0.00020 -0.00029 -0.00009 2.12407 A64 2.08415 0.00003 -0.00012 0.00018 0.00006 2.08422 A65 2.07487 0.00001 -0.00007 0.00010 0.00003 2.07490 A66 2.00107 0.00005 0.00005 -0.00004 0.00001 2.00108 A67 2.12542 -0.00003 0.00001 -0.00006 -0.00004 2.12537 A68 2.15669 -0.00001 -0.00006 0.00009 0.00003 2.15672 A69 2.10867 -0.00001 0.00004 -0.00005 -0.00001 2.10865 A70 2.09947 0.00001 -0.00003 0.00003 0.00000 2.09947 A71 2.07502 0.00000 -0.00001 0.00002 0.00001 2.07503 A72 2.10713 -0.00000 0.00001 -0.00004 -0.00003 2.10710 A73 2.07245 0.00001 -0.00005 0.00006 0.00001 2.07246 A74 2.10361 -0.00001 0.00004 -0.00002 0.00002 2.10363 A75 2.09131 -0.00001 0.00008 -0.00008 0.00000 2.09131 A76 2.10087 -0.00000 0.00003 -0.00004 -0.00001 2.10087 A77 2.09099 0.00002 -0.00011 0.00012 0.00001 2.09100 A78 2.09266 -0.00002 0.00010 -0.00011 -0.00000 2.09266 A79 2.10013 0.00000 -0.00002 0.00001 -0.00002 2.10012 A80 2.09040 0.00002 -0.00008 0.00010 0.00002 2.09041 A81 2.09172 0.00003 -0.00016 0.00017 0.00001 2.09174 A82 2.09426 -0.00001 0.00008 -0.00009 -0.00001 2.09425 A83 2.09720 -0.00002 0.00008 -0.00008 -0.00000 2.09720 A84 3.14037 -0.00000 -0.00001 -0.00000 -0.00001 3.14036 A85 3.14117 -0.00001 0.00004 -0.00043 -0.00039 3.14078 D1 0.00636 0.00000 -0.00002 0.00008 0.00006 0.00642 D2 3.12449 0.00000 0.00021 -0.00019 0.00002 3.12451 D3 -0.00472 -0.00000 0.00008 -0.00022 -0.00014 -0.00486 D4 3.13096 0.00000 0.00000 0.00006 0.00007 3.13103 D5 -2.79815 -0.00000 -0.00147 0.00065 -0.00082 -2.79897 D6 -0.71684 0.00001 -0.00128 0.00048 -0.00081 -0.71764 D7 1.40556 -0.00000 -0.00130 0.00034 -0.00095 1.40460 D8 3.10849 0.00000 0.00043 0.00034 0.00077 3.10927 D9 0.00204 -0.00000 -0.00030 0.00029 -0.00001 0.00204 D10 -0.99273 0.00001 0.00138 0.00060 0.00199 -0.99075 D11 1.09364 0.00001 0.00154 0.00039 0.00193 1.09557 D12 -3.12714 0.00001 0.00157 0.00051 0.00208 -3.12507 D13 2.10528 0.00002 0.00229 0.00067 0.00296 2.10824 D14 -2.09153 0.00002 0.00244 0.00046 0.00290 -2.08863 D15 -0.02913 0.00002 0.00247 0.00058 0.00305 -0.02608 D16 -0.00665 -0.00000 0.00033 -0.00041 -0.00008 -0.00673 D17 3.14017 -0.00000 0.00011 -0.00014 -0.00002 3.14014 D18 -3.10841 -0.00001 -0.00051 -0.00046 -0.00097 -3.10938 D19 0.03840 -0.00001 -0.00072 -0.00019 -0.00091 0.03749 D20 -0.00610 0.00000 -0.00005 0.00009 0.00004 -0.00606 D21 -3.12302 0.00000 -0.00029 0.00037 0.00008 -3.12294 D22 0.00236 -0.00001 0.00012 -0.00027 -0.00015 0.00221 D23 -3.13332 -0.00000 -0.00001 -0.00006 -0.00007 -3.13339 D24 0.00318 0.00000 0.00018 -0.00009 0.00009 0.00327 D25 3.14103 0.00000 0.00007 0.00002 0.00009 3.14112 D26 0.00798 0.00001 -0.00020 0.00033 0.00012 0.00810 D27 -3.13909 0.00000 0.00002 0.00004 0.00006 -3.13902 D28 -0.00702 -0.00001 0.00001 -0.00014 -0.00014 -0.00716 D29 3.13838 -0.00000 0.00012 -0.00025 -0.00013 3.13825 D30 -0.89644 -0.00001 -0.00079 -0.00021 -0.00100 -0.89744 D31 1.26714 -0.00002 -0.00085 -0.00013 -0.00099 1.26615 D32 -2.96698 -0.00001 -0.00071 -0.00032 -0.00103 -2.96800 D33 -2.96592 0.00001 -0.00090 0.00024 -0.00066 -2.96659 D34 -0.80234 0.00001 -0.00096 0.00031 -0.00065 -0.80299 D35 1.24672 0.00001 -0.00081 0.00013 -0.00069 1.24604 D36 1.19675 -0.00001 -0.00084 -0.00009 -0.00093 1.19581 D37 -2.92286 -0.00001 -0.00090 -0.00002 -0.00092 -2.92378 D38 -0.87379 -0.00001 -0.00076 -0.00020 -0.00096 -0.87475 D39 1.17658 0.00000 0.00028 -0.00014 0.00014 1.17672 D40 -0.90887 0.00001 0.00002 0.00019 0.00021 -0.90867 D41 -3.01048 -0.00000 0.00008 -0.00007 0.00001 -3.01047 D42 -3.05638 -0.00001 0.00029 -0.00033 -0.00003 -3.05641 D43 1.14136 -0.00000 0.00003 -0.00000 0.00003 1.14139 D44 -0.96025 -0.00002 0.00009 -0.00025 -0.00016 -0.96042 D45 -0.94725 0.00001 0.00021 0.00009 0.00030 -0.94695 D46 -3.03270 0.00002 -0.00005 0.00042 0.00036 -3.03234 D47 1.14887 0.00000 0.00000 0.00016 0.00017 1.14904 D48 -3.08357 0.00001 -0.00024 0.00046 0.00022 -3.08335 D49 0.06537 0.00001 0.00008 -0.00006 0.00002 0.06539 D50 1.14200 0.00002 -0.00008 0.00029 0.00021 1.14222 D51 -1.99224 0.00001 0.00024 -0.00023 0.00001 -1.99223 D52 -0.97525 -0.00002 -0.00018 0.00002 -0.00015 -0.97541 D53 2.17369 -0.00002 0.00014 -0.00050 -0.00036 2.17333 D54 1.12216 0.00000 0.00019 0.00016 0.00035 1.12251 D55 -0.97949 0.00000 0.00028 0.00008 0.00037 -0.97913 D56 -3.07077 0.00001 0.00022 0.00017 0.00038 -3.07039 D57 -1.07182 -0.00000 0.00021 0.00007 0.00028 -1.07154 D58 3.10970 -0.00000 0.00030 -0.00000 0.00030 3.11001 D59 1.01843 0.00000 0.00024 0.00008 0.00032 1.01874 D60 -3.12007 0.00000 0.00025 0.00011 0.00036 -3.11971 D61 1.06145 -0.00000 0.00034 0.00004 0.00038 1.06183 D62 -1.02982 0.00000 0.00027 0.00012 0.00040 -1.02943 D63 1.94803 0.00000 0.00003 -0.00004 -0.00001 1.94802 D64 -1.21993 0.00001 0.00029 -0.00034 -0.00005 -1.21998 D65 -2.15807 -0.00000 -0.00013 0.00013 -0.00000 -2.15807 D66 0.95715 -0.00000 0.00013 -0.00017 -0.00005 0.95711 D67 -0.09053 -0.00000 -0.00022 0.00020 -0.00002 -0.09055 D68 3.02469 -0.00000 0.00004 -0.00010 -0.00006 3.02463 D69 0.00272 -0.00000 -0.00010 -0.00009 -0.00019 0.00254 D70 -3.13863 -0.00000 0.00004 -0.00021 -0.00017 -3.13880 D71 3.13728 0.00000 -0.00040 0.00041 0.00001 3.13729 D72 -0.00407 0.00000 -0.00026 0.00028 0.00003 -0.00404 D73 3.13802 0.00000 -0.00008 0.00023 0.00015 3.13817 D74 0.00521 0.00000 -0.00001 0.00019 0.00018 0.00539 D75 0.00332 -0.00000 0.00022 -0.00026 -0.00004 0.00328 D76 -3.12948 -0.00000 0.00028 -0.00030 -0.00002 -3.12950 D77 -3.13964 -0.00000 0.00025 -0.00024 0.00001 -3.13964 D78 0.00221 -0.00000 0.00016 -0.00016 -0.00000 0.00221 D79 0.00171 -0.00000 0.00011 -0.00012 -0.00001 0.00170 D80 -3.13962 -0.00000 0.00002 -0.00004 -0.00002 -3.13963 D81 -0.00035 -0.00000 -0.00004 0.00008 0.00004 -0.00031 D82 -3.14119 0.00000 -0.00006 0.00008 0.00002 -3.14116 D83 3.13225 -0.00000 -0.00011 0.00012 0.00001 3.13227 D84 -0.00858 0.00000 -0.00012 0.00012 -0.00000 -0.00858 D85 0.00247 0.00001 -0.00013 0.00032 0.00019 0.00266 D86 -3.13262 0.00000 -0.00004 0.00001 -0.00003 -3.13265 D87 3.13760 0.00000 0.00001 0.00010 0.00010 3.13771 D88 0.00252 -0.00000 0.00009 -0.00021 -0.00012 0.00240 D89 -3.01995 -0.00001 -0.00039 -0.00033 -0.00072 -3.02068 D90 0.12260 -0.00001 -0.00039 -0.00026 -0.00065 0.12195 D91 0.12834 -0.00000 -0.00053 -0.00010 -0.00063 0.12771 D92 -3.01230 -0.00000 -0.00053 -0.00003 -0.00056 -3.01286 D93 3.14145 -0.00000 0.00002 -0.00000 0.00002 3.14147 D94 0.00157 0.00000 0.00009 -0.00008 0.00000 0.00157 D95 -0.00041 -0.00000 0.00011 -0.00008 0.00003 -0.00038 D96 -3.14029 -0.00000 0.00017 -0.00016 0.00001 -3.14027 D97 3.14110 0.00000 -0.00005 0.00002 -0.00003 3.14107 D98 -0.00222 0.00000 -0.00012 0.00010 -0.00002 -0.00224 D99 -0.00124 0.00000 -0.00004 0.00002 -0.00002 -0.00125 D100 3.13863 -0.00000 -0.00010 0.00010 -0.00000 3.13863 D101 -3.13470 -0.00000 -0.00001 0.00000 -0.00001 -3.13471 D102 0.01565 -0.00000 0.00001 -0.00006 -0.00005 0.01560 D103 0.00593 -0.00000 -0.00000 -0.00007 -0.00008 0.00586 D104 -3.12690 -0.00000 0.00001 -0.00013 -0.00012 -3.12702 D105 3.13567 0.00000 -0.00001 0.00001 0.00000 3.13567 D106 -0.00449 0.00000 -0.00002 0.00002 0.00000 -0.00449 D107 -0.00499 0.00000 -0.00001 0.00008 0.00007 -0.00492 D108 3.13804 0.00000 -0.00002 0.00009 0.00007 3.13811 D109 -0.00290 0.00000 0.00001 0.00002 0.00003 -0.00287 D110 -3.14036 -0.00000 0.00001 -0.00001 -0.00000 -3.14037 D111 3.13005 0.00000 -0.00000 0.00008 0.00008 3.13013 D112 -0.00741 0.00000 -0.00000 0.00005 0.00004 -0.00737 D113 0.00103 -0.00000 0.00002 -0.00004 -0.00002 0.00101 D114 -3.13957 -0.00000 -0.00001 0.00001 -0.00001 -3.13957 D115 3.14117 -0.00000 0.00003 -0.00005 -0.00002 3.14114 D116 0.00057 -0.00000 -0.00000 -0.00000 -0.00001 0.00056 D117 -0.00115 0.00000 -0.00001 0.00002 0.00001 -0.00114 D118 -3.14098 -0.00000 0.00001 -0.00003 -0.00002 -3.14100 D119 3.13633 0.00000 -0.00001 0.00006 0.00005 3.13638 D120 -0.00350 0.00000 0.00001 0.00001 0.00002 -0.00348 D121 0.00208 -0.00000 -0.00001 -0.00001 -0.00002 0.00206 D122 -3.14128 0.00000 -0.00002 0.00004 0.00001 -3.14126 D123 -3.14050 -0.00000 0.00002 -0.00006 -0.00004 -3.14054 D124 -0.00068 -0.00000 0.00001 -0.00001 -0.00000 -0.00068 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005270 0.000006 NO RMS Displacement 0.001299 0.000004 NO Predicted change in Energy=-1.854482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740000 -1.759914 2.567241 2 9 0 -3.543518 -1.054829 1.754946 3 9 0 -7.013071 -1.081698 -1.381576 4 8 0 -0.862006 0.244545 -1.286561 5 7 0 -2.098787 2.037958 0.691316 6 7 0 1.536961 -1.035592 0.247613 7 7 0 -1.808550 2.731369 -0.433620 8 7 0 -3.461485 3.748367 0.705234 9 7 0 8.611608 1.018407 -1.644142 10 6 0 -1.548792 -0.227323 -0.153199 11 6 0 -0.892836 -1.582419 0.255008 12 6 0 -1.400679 0.801376 0.990941 13 6 0 -3.031081 -0.457518 -0.478120 14 6 0 -0.803568 -2.537095 -0.939378 15 6 0 0.470629 -1.411216 0.875138 16 6 0 -3.957768 -0.859065 0.478838 17 6 0 -3.516854 -0.278159 -1.772072 18 6 0 2.641277 -0.992235 1.073662 19 6 0 -5.295744 -1.075873 0.211110 20 6 0 -4.852757 -0.483646 -2.093672 21 6 0 -3.088383 2.659207 1.350117 22 6 0 2.396239 -1.350739 2.367809 23 6 0 -5.720232 -0.878885 -1.091562 24 6 0 3.935242 -0.570731 0.506145 25 6 0 -2.653133 3.744376 -0.379906 26 6 0 5.120002 -0.639983 1.246408 27 6 0 3.985321 -0.087340 -0.804892 28 6 0 6.322946 -0.231967 0.698438 29 6 0 5.184420 0.322310 -1.362448 30 6 0 6.360964 0.253188 -0.612178 31 6 0 7.606419 0.676544 -1.184200 32 1 0 -1.543515 -2.021340 1.015892 33 1 0 -0.340927 1.025678 1.121064 34 1 0 -1.805452 0.414820 1.924639 35 1 0 -0.140059 -2.123514 -1.698107 36 1 0 -1.788750 -2.697642 -1.381389 37 1 0 -0.409115 -3.503581 -0.618236 38 1 0 -1.034533 1.202116 -1.362739 39 1 0 -2.813494 0.023107 -2.537944 40 1 0 -5.978604 -1.386373 0.991268 41 1 0 -5.223166 -0.342698 -3.101625 42 1 0 -3.494139 2.290244 2.281289 43 1 0 3.082108 -1.391284 3.200022 44 1 0 -2.680834 4.503456 -1.148404 45 1 0 5.109655 -1.023721 2.260258 46 1 0 3.067300 -0.037773 -1.377034 47 1 0 7.236864 -0.289836 1.278200 48 1 0 5.215473 0.697743 -2.378811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416502 0.000000 3 F 8.727156 4.677211 0.000000 4 O 4.629910 4.257891 6.293135 0.000000 5 N 5.099180 3.575456 6.178942 2.942441 0.000000 6 N 2.557433 5.299405 8.703990 3.122096 4.781448 7 N 5.972596 4.704809 6.521130 2.794235 1.352974 8 N 7.173611 4.917246 6.348076 4.795968 2.186924 9 N 9.349707 12.790590 15.767371 9.511892 11.009378 10 C 3.871459 2.881790 5.665441 1.406713 2.479355 11 C 2.836208 3.091000 6.355031 2.390644 3.840809 12 C 3.691536 2.936147 6.377597 2.405669 1.451297 13 C 5.019114 2.367690 4.130627 2.418957 2.909322 14 C 3.909346 4.118716 6.393094 2.803831 5.026715 15 C 1.748531 4.124857 7.823498 3.031568 4.304938 16 C 5.219384 1.355868 3.584074 3.730727 3.448724 17 C 6.256679 3.611617 3.608558 2.749029 3.666551 18 C 2.536723 6.222519 9.962060 4.401507 5.638835 19 C 6.515325 2.335417 2.342199 4.862566 4.488549 20 C 7.391339 4.105146 2.351957 4.136156 4.658218 21 C 5.972147 3.763655 6.071219 4.211819 1.341368 22 C 1.717651 5.978618 10.132394 5.149322 5.873598 23 C 7.476473 3.587708 1.340401 4.990238 4.980109 24 C 3.983948 7.597743 11.121607 5.185755 6.576401 25 C 7.106069 5.327546 6.580532 4.034721 2.089660 26 C 4.709911 8.688342 12.422274 6.556123 7.719483 27 C 4.969999 8.010756 11.058298 4.882493 6.616034 28 C 6.082461 9.956928 13.523973 7.469325 8.722281 29 C 6.287367 9.369715 12.278046 6.047403 7.759285 30 C 6.764356 10.267080 13.462493 7.254389 8.743677 31 C 8.194959 11.660074 14.726163 8.480055 9.978078 32 H 2.772988 2.341016 6.045398 3.301511 4.109936 33 H 3.319541 3.871292 7.431134 2.584251 2.073515 34 H 3.409066 2.282440 6.347434 3.351252 2.059541 35 H 4.370343 4.964796 6.958726 2.509637 5.183031 36 H 4.781797 3.951537 5.468530 3.086148 5.178624 37 H 3.808950 4.631723 7.075341 3.834086 5.939577 38 H 5.231379 4.594428 6.399928 0.975967 2.459759 39 H 6.470657 4.485955 4.493799 2.328798 3.872797 40 H 6.911068 2.573475 2.606403 5.833350 5.183531 41 H 8.348886 5.187932 2.590068 4.760150 5.460373 42 H 5.866300 3.386589 6.096676 4.882885 2.130415 43 H 2.453929 6.789724 11.090515 6.193657 6.700371 44 H 8.045988 6.329944 7.072241 4.633093 3.130820 45 H 4.441859 8.667970 12.658073 7.060394 7.987309 46 H 4.892790 7.385568 10.134283 3.940474 5.939291 47 H 6.784689 10.818000 14.517648 8.512066 9.639369 48 H 7.108683 9.842732 12.397507 6.191458 8.044890 6 7 8 9 10 6 N 0.000000 7 N 5.083948 0.000000 8 N 6.933984 2.250214 0.000000 9 N 7.605805 10.629172 12.598881 0.000000 10 C 3.214937 2.983282 4.494598 10.344490 0.000000 11 C 2.490580 4.463352 5.934470 10.035214 1.559870 12 C 3.543546 2.433229 3.607395 10.355514 1.545709 13 C 4.661316 3.415489 4.390335 11.793650 1.534844 14 C 3.023497 5.387253 7.019708 10.088797 2.551172 15 C 1.293037 4.905968 6.489351 8.861455 2.556783 16 C 5.502424 4.282865 4.639610 12.884919 2.569384 17 C 5.494896 3.710393 4.727898 12.198240 2.548843 18 C 1.379764 5.994839 7.736455 6.861049 4.432488 19 C 6.832921 5.203008 5.184781 14.185993 3.859068 20 C 6.827500 4.728561 5.261126 13.555345 3.840225 21 C 6.021700 2.196565 1.319601 12.188010 3.600328 22 C 2.309309 6.495527 7.942163 7.767845 4.814646 23 C 7.381382 5.363588 5.453611 14.467436 4.325040 24 C 2.456560 6.691650 8.567719 5.386788 5.534193 25 C 6.387391 1.319995 1.353136 11.658627 4.128603 26 C 3.740626 7.886276 9.653621 4.826681 6.826566 27 C 2.828677 6.453830 8.511642 4.830067 5.574110 28 C 4.873880 8.728353 10.563057 3.505580 7.917674 29 C 4.211906 7.454390 9.527059 3.508492 6.862982 30 C 5.066675 8.538983 10.508680 2.591507 7.937619 31 C 6.466824 9.665781 11.640642 1.157074 9.257312 32 H 3.324347 4.975899 6.088073 10.928969 2.141331 33 H 2.922022 2.735022 4.162190 9.369861 2.157011 34 H 4.010965 3.305722 3.916877 11.027949 2.189894 35 H 2.789587 5.287029 7.161487 9.298723 2.822553 36 H 4.059115 5.511155 6.978759 11.047420 2.769207 37 H 3.260042 6.392739 7.978676 10.142697 3.499855 38 H 3.770034 1.949611 4.080441 9.651994 1.941841 39 H 5.273199 3.573902 4.981532 11.503150 2.710940 40 H 7.560410 6.031207 5.725666 15.020075 4.719792 41 H 7.576069 5.312979 5.859395 13.977762 4.712489 42 H 6.364667 3.225916 2.147356 12.789671 4.006152 43 H 3.351225 7.356504 8.686689 7.736143 5.834734 44 H 7.100684 2.100497 2.148383 11.828380 4.965101 45 H 4.100613 8.319811 9.932541 5.628348 7.126987 46 H 2.444802 5.686132 7.829158 5.650329 4.779331 47 H 5.840133 9.689042 11.449456 3.484466 8.901717 48 H 4.840868 7.566790 9.700888 3.489455 7.180834 11 12 13 14 15 11 C 0.000000 12 C 2.545973 0.000000 13 C 2.524871 2.530052 0.000000 14 C 1.531644 3.902315 3.082080 0.000000 15 C 1.507617 2.900133 3.873348 2.486695 0.000000 16 C 3.157079 3.091604 1.391315 3.843969 4.480248 17 C 3.563091 3.643876 1.393720 3.627409 4.918492 18 C 3.675386 4.422815 5.905048 4.278537 2.219610 19 C 4.432168 4.393601 2.446650 4.861937 5.814159 20 C 4.733347 4.804473 2.434994 4.684547 6.165441 21 C 4.900110 2.535525 3.613822 6.120762 5.427754 22 C 3.916072 4.576457 6.192977 4.752231 2.437150 23 C 5.060827 5.081204 2.790232 5.190993 6.517519 24 C 4.939324 5.530801 7.036423 5.330333 3.584148 25 C 5.645928 3.479814 4.220000 6.571969 6.157365 26 C 6.166464 6.682968 8.333514 6.592828 4.727506 27 C 5.211052 5.746637 7.033755 5.380785 4.114390 28 C 7.354444 7.797932 9.430428 7.667024 5.972559 29 C 6.570936 7.009385 8.299677 6.649150 5.498339 30 C 7.532534 7.944407 9.419851 7.695665 6.299079 31 C 8.911317 9.266857 10.721057 9.006403 7.714863 32 H 1.093151 2.826438 2.624970 2.153278 2.109227 33 H 2.803003 1.091017 3.463263 4.141595 2.580224 34 H 2.758532 1.088604 2.834853 4.233222 3.101033 35 H 2.161971 4.168348 3.552734 1.089479 2.738960 36 H 2.173519 4.245195 2.716145 1.091665 3.442616 37 H 2.165042 4.701628 4.021547 1.092163 2.717004 38 H 3.223479 2.415464 2.742834 3.770183 3.755411 39 H 3.750630 3.880049 2.126316 3.626273 4.948927 40 H 5.142524 5.073819 3.421953 5.642034 6.450327 41 H 5.617442 5.715716 3.420702 5.387350 7.026783 42 H 5.086266 2.874769 3.921601 6.396489 5.603343 43 H 4.950738 5.457396 7.195257 5.791890 3.496469 44 H 6.496490 4.463293 5.018288 7.289526 7.000699 45 H 6.353194 6.879434 8.607607 6.891602 4.856879 46 H 4.553259 5.125847 6.178550 4.628366 3.701530 47 H 8.295162 8.710937 10.418420 8.638077 6.870363 48 H 7.031898 7.425594 8.541248 6.983195 6.127760 16 17 18 19 20 16 C 0.000000 17 C 2.366105 0.000000 18 C 6.627136 6.821340 0.000000 19 C 1.381617 2.780972 7.984190 0.000000 20 C 2.749501 1.389348 8.151761 2.420535 0.000000 21 C 3.727358 4.308105 6.799887 4.485600 4.985001 22 C 6.647056 7.297514 1.365059 7.993342 8.555970 23 C 2.360684 2.383031 8.638048 1.384178 1.383095 24 C 7.898322 7.798052 1.474479 9.249504 9.164909 25 C 4.861191 4.343378 7.251146 5.528788 5.064732 26 C 9.112797 9.156278 2.509582 10.476145 10.518389 27 C 8.083080 7.566669 2.480777 9.388697 8.940338 28 C 10.302162 10.145305 3.778027 11.659486 11.521959 29 C 9.400297 8.731583 3.759021 10.689473 10.095999 30 C 10.435691 9.959868 4.269568 11.761082 11.335135 31 C 11.783642 11.179636 5.703981 13.095177 12.546085 32 H 2.732751 3.834774 4.309858 3.952317 4.794265 33 H 4.128710 4.489626 3.601078 5.458456 5.741881 34 H 2.888872 4.132165 4.741030 4.164190 5.122512 35 H 4.573054 3.848838 4.086358 5.596762 5.005513 36 H 3.397860 2.998813 5.344233 4.179138 3.846722 37 H 4.559602 4.625227 4.298170 5.519123 5.571613 38 H 4.023080 2.919021 4.925729 5.081747 4.237321 39 H 3.344932 1.082607 6.620358 3.863499 2.147737 40 H 2.150446 3.863210 8.629280 1.082291 3.405775 41 H 3.832439 2.164112 8.927731 3.393675 1.083069 42 H 3.658132 4.798640 7.062319 4.343059 5.355427 43 H 7.566237 8.337089 2.207935 8.900644 9.581705 44 H 5.747618 4.894051 7.966496 6.309909 5.521048 45 H 9.242225 9.551556 2.738959 10.605379 10.885681 46 H 7.312343 6.600373 2.664283 8.575567 7.964903 47 H 11.237561 11.177958 4.653453 12.602492 12.552531 48 H 9.733353 8.807614 4.626239 10.969918 10.141314 21 22 23 24 25 21 C 0.000000 22 C 6.869967 0.000000 23 C 5.040488 8.835553 0.000000 24 C 7.776638 2.538255 9.791619 0.000000 25 C 2.088064 7.681555 5.593576 7.925397 0.000000 26 C 8.847203 3.030115 11.092063 1.398729 9.071335 27 C 7.888275 3.766615 9.741996 1.398210 7.676701 28 C 9.866949 4.411063 12.192651 2.419270 9.876442 29 C 9.014342 4.948521 10.973955 2.418596 8.608319 30 C 9.946340 5.212672 12.143587 2.795284 9.669348 31 C 11.168371 6.623641 13.417436 4.229717 10.738570 32 H 4.940227 4.218892 4.815759 5.690420 6.035145 33 H 3.204590 3.833250 6.120457 4.605678 3.871760 34 H 2.648256 4.579062 5.108487 5.994915 4.137080 35 H 6.392081 4.854036 5.749377 4.886506 6.518076 36 H 6.151911 5.777956 4.341479 6.391449 6.576452 37 H 7.002346 4.628305 5.943150 5.360903 7.591133 38 H 3.701487 5.674880 5.134187 5.597712 3.170002 39 H 4.705487 7.286645 3.369680 7.427285 4.304728 40 H 4.984864 8.487293 2.159277 9.959165 6.266056 41 H 5.778127 9.433250 2.138908 9.846037 5.542292 42 H 1.080673 6.925373 5.135659 8.156716 3.147022 43 H 7.609440 1.079183 9.806193 2.942468 8.490221 44 H 3.132085 8.509526 6.181486 8.500433 1.080537 45 H 9.033280 2.735166 11.337643 2.159018 9.485046 46 H 7.252826 4.024680 8.832309 2.140965 6.929809 47 H 10.738378 5.073895 13.185185 3.402305 10.809080 48 H 9.311620 5.888529 11.123507 3.401616 8.671364 26 27 28 29 30 26 C 0.000000 27 C 2.408474 0.000000 28 C 1.383410 2.783057 0.000000 29 C 2.781418 1.384385 2.418824 0.000000 30 C 2.406675 2.407650 1.398046 1.397118 0.000000 31 C 3.717979 3.720181 2.452961 2.454248 1.434433 32 H 6.809092 6.133811 8.073650 7.510945 8.384800 33 H 5.710682 4.864621 6.794666 6.098526 6.965358 34 H 7.038077 6.421492 8.245772 7.724754 8.552890 35 H 6.208001 4.686427 7.147853 5.868969 7.006515 36 H 7.672687 6.362855 8.729538 7.599050 8.701547 37 H 6.499863 5.569256 7.599851 6.817546 7.742565 38 H 6.933923 5.212757 7.774158 6.280879 7.493810 39 H 8.814838 7.017090 9.696069 8.089372 9.377217 40 H 11.126601 10.207521 12.359067 11.535714 12.550862 41 H 11.223854 9.494021 12.155881 10.572835 11.863579 42 H 9.157545 8.433252 10.258758 9.615975 10.471141 43 H 2.921313 4.307598 4.254994 5.307754 5.290374 44 H 9.645887 8.101299 10.339395 8.910108 10.005320 45 H 1.084091 3.396481 2.130313 3.865409 3.383365 46 H 3.385069 1.082851 3.865814 2.147573 3.393801 47 H 2.145861 3.866886 1.083845 3.400039 2.153045 48 H 3.865339 2.146358 3.400047 1.083933 2.151923 31 32 33 34 35 31 C 0.000000 32 H 9.789804 0.000000 33 H 8.282297 3.277437 0.000000 34 H 9.915478 2.613294 1.778684 0.000000 35 H 8.253020 3.057110 4.231487 4.726623 0.000000 36 H 9.984649 2.502895 4.713977 4.540652 1.774293 37 H 9.057734 2.480781 4.852216 4.875432 1.772879 38 H 8.658762 4.038269 2.584860 3.467133 3.460111 39 H 10.527782 4.292128 4.528474 4.591757 3.529952 40 H 13.911907 4.480380 6.133371 4.640116 6.470296 41 H 13.012057 5.771622 6.598471 6.125188 5.565892 42 H 11.740359 4.898563 3.589985 2.548740 6.823980 43 H 6.630740 5.154006 4.677706 5.364406 5.908484 44 H 10.976070 6.967829 4.766612 5.189107 7.118598 45 H 4.581378 6.841664 5.933519 7.071121 6.666161 46 H 4.599026 5.560597 4.357457 5.903355 3.839343 47 H 2.670931 8.953321 7.692736 9.092740 8.163318 48 H 2.672858 8.037496 6.574972 8.239729 6.091352 36 37 38 39 40 36 H 0.000000 37 H 1.770687 0.000000 38 H 3.972065 4.805103 0.000000 39 H 3.128929 4.680155 2.436364 0.000000 40 H 4.990372 6.171894 6.056852 4.945695 0.000000 41 H 4.505574 6.271642 4.791119 2.501614 4.290888 42 H 6.418923 7.175864 4.529087 5.369190 4.621064 43 H 6.813307 5.588338 6.670176 8.347627 9.326045 44 H 7.259884 8.339930 3.695280 4.692755 7.081212 45 H 7.978195 6.700169 7.472049 9.321743 11.166528 46 H 5.536799 4.967199 4.285156 5.994594 9.447537 47 H 9.712500 8.507974 8.810023 10.755026 13.263986 48 H 7.847460 7.237869 6.352116 8.058832 11.874693 41 42 43 44 45 41 H 0.000000 42 H 6.236801 0.000000 43 H 10.477970 7.592413 0.000000 44 H 5.810657 4.162039 9.320314 0.000000 45 H 11.661080 9.219983 2.264776 10.142011 0.000000 46 H 8.473430 7.864825 4.773012 7.329125 4.286397 47 H 13.207499 11.082302 4.708353 11.279397 2.455207 48 H 10.515235 10.005495 6.327611 8.851498 4.949303 46 47 48 46 H 0.000000 47 H 4.949653 0.000000 48 H 2.481772 4.293608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749360 0.0629396 0.0597529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3795908339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000010 -0.000079 -0.000163 Rot= 1.000000 -0.000027 0.000008 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698469 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015053 0.000003622 0.000027300 2 9 -0.000001206 0.000003740 -0.000007683 3 9 -0.000010977 -0.000003783 -0.000005835 4 8 0.000024438 -0.000060451 -0.000012699 5 7 -0.000030861 -0.000015125 -0.000044512 6 7 0.000003624 0.000016700 -0.000037426 7 7 -0.000001384 0.000014621 0.000036287 8 7 -0.000059544 0.000039968 0.000001538 9 7 0.000030355 0.000001706 -0.000016949 10 6 0.000016111 0.000007348 -0.000025938 11 6 -0.000017007 -0.000009539 0.000019793 12 6 0.000017070 -0.000018668 0.000029091 13 6 -0.000001587 -0.000012463 0.000027791 14 6 -0.000000500 0.000011615 0.000005885 15 6 -0.000008940 0.000002385 -0.000012411 16 6 0.000001771 0.000000385 -0.000002113 17 6 -0.000007833 -0.000003313 -0.000011536 18 6 0.000004062 -0.000009544 0.000009138 19 6 0.000006903 -0.000003380 0.000007865 20 6 0.000013275 0.000009326 -0.000009565 21 6 0.000042592 0.000030864 0.000008663 22 6 -0.000012720 -0.000006428 -0.000009162 23 6 0.000005565 0.000004113 0.000012349 24 6 -0.000015787 0.000006148 0.000002873 25 6 0.000012636 -0.000020487 0.000022175 26 6 0.000001385 -0.000012288 0.000029203 27 6 0.000009072 0.000001624 -0.000011057 28 6 0.000036637 0.000000792 0.000011627 29 6 -0.000013829 0.000010028 -0.000035985 30 6 -0.000000116 -0.000008333 0.000002137 31 6 -0.000051921 0.000001464 0.000029057 32 1 0.000001505 0.000009783 -0.000016048 33 1 0.000000250 -0.000003256 0.000018306 34 1 -0.000002235 0.000001907 -0.000003593 35 1 0.000003322 -0.000005373 -0.000013421 36 1 0.000005797 0.000002135 0.000003175 37 1 0.000000020 0.000006115 -0.000000551 38 1 -0.000013121 0.000014548 -0.000008037 39 1 -0.000008967 -0.000000986 -0.000004080 40 1 -0.000001986 -0.000001411 0.000002920 41 1 0.000000792 0.000001627 -0.000004795 42 1 0.000007799 -0.000006667 -0.000011566 43 1 -0.000004327 -0.000003955 0.000003105 44 1 0.000000994 -0.000005874 0.000004854 45 1 0.000004368 0.000007383 -0.000013382 46 1 0.000011151 0.000005057 -0.000001757 47 1 -0.000006171 -0.000002883 0.000003374 48 1 -0.000005531 -0.000000795 0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060451 RMS 0.000016435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080176 RMS 0.000013483 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= -2.04D-07 DEPred=-1.85D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.38D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00268 0.00352 0.00481 0.00671 0.00711 Eigenvalues --- 0.01002 0.01105 0.01258 0.01514 0.01574 Eigenvalues --- 0.01629 0.01676 0.01705 0.01807 0.01906 Eigenvalues --- 0.02023 0.02118 0.02124 0.02175 0.02180 Eigenvalues --- 0.02202 0.02211 0.02211 0.02219 0.02225 Eigenvalues --- 0.02237 0.02242 0.02265 0.02271 0.02304 Eigenvalues --- 0.02307 0.02317 0.02407 0.02455 0.02528 Eigenvalues --- 0.02552 0.02680 0.02884 0.03878 0.04842 Eigenvalues --- 0.04880 0.05363 0.05604 0.05690 0.05825 Eigenvalues --- 0.05963 0.06684 0.07908 0.09390 0.12835 Eigenvalues --- 0.14710 0.15946 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16007 0.16035 0.16094 0.16247 0.16951 Eigenvalues --- 0.17902 0.19037 0.20241 0.21927 0.22311 Eigenvalues --- 0.22535 0.23181 0.23328 0.23645 0.24202 Eigenvalues --- 0.24280 0.24624 0.24894 0.24966 0.24992 Eigenvalues --- 0.25000 0.25071 0.25120 0.25727 0.26511 Eigenvalues --- 0.27207 0.27722 0.28978 0.29573 0.29649 Eigenvalues --- 0.31400 0.32540 0.33495 0.34221 0.34552 Eigenvalues --- 0.34647 0.34725 0.34779 0.35040 0.35294 Eigenvalues --- 0.35362 0.35515 0.35521 0.35598 0.35632 Eigenvalues --- 0.35684 0.35704 0.35764 0.35938 0.36124 Eigenvalues --- 0.36504 0.40505 0.41982 0.42162 0.42621 Eigenvalues --- 0.43228 0.43606 0.45003 0.46072 0.46504 Eigenvalues --- 0.47070 0.47316 0.47612 0.47965 0.48074 Eigenvalues --- 0.48284 0.48583 0.49232 0.50108 0.52724 Eigenvalues --- 0.53090 0.53338 0.55008 0.55915 0.60841 Eigenvalues --- 0.62751 0.66289 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.57195599D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07826 0.41107 -0.22561 -0.09993 -0.05260 RFO-DIIS coefs: -0.03806 -0.02884 -0.04430 Iteration 1 RMS(Cart)= 0.00077894 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30424 0.00002 -0.00013 0.00010 -0.00003 3.30422 R2 3.24589 -0.00002 0.00006 -0.00007 -0.00002 3.24587 R3 2.56222 -0.00001 -0.00002 -0.00000 -0.00002 2.56220 R4 2.53299 0.00001 0.00001 0.00000 0.00001 2.53300 R5 2.65830 0.00001 0.00005 -0.00004 0.00001 2.65831 R6 1.84431 0.00002 0.00003 0.00001 0.00003 1.84435 R7 2.55675 -0.00003 0.00005 -0.00008 -0.00003 2.55672 R8 2.74255 0.00004 0.00009 0.00000 0.00009 2.74264 R9 2.53482 0.00001 -0.00005 0.00005 -0.00000 2.53482 R10 2.44349 0.00002 -0.00001 0.00004 0.00003 2.44351 R11 2.60738 0.00002 -0.00009 0.00009 -0.00000 2.60737 R12 2.49443 0.00000 0.00001 -0.00001 0.00000 2.49443 R13 2.49368 0.00002 0.00002 -0.00000 0.00002 2.49370 R14 2.55706 0.00000 -0.00008 0.00007 -0.00002 2.55704 R15 2.18655 0.00003 -0.00003 0.00003 0.00001 2.18656 R16 2.94773 -0.00003 -0.00004 -0.00000 -0.00004 2.94769 R17 2.92097 0.00005 -0.00005 0.00013 0.00008 2.92104 R18 2.90043 0.00000 -0.00010 0.00014 0.00004 2.90047 R19 2.89439 -0.00001 -0.00001 0.00001 0.00001 2.89440 R20 2.84898 -0.00001 0.00001 -0.00001 0.00001 2.84899 R21 2.06576 -0.00002 0.00007 -0.00010 -0.00003 2.06573 R22 2.06172 0.00000 0.00001 0.00000 0.00001 2.06173 R23 2.05716 -0.00000 0.00005 -0.00005 -0.00000 2.05716 R24 2.62920 -0.00001 -0.00001 0.00004 0.00003 2.62924 R25 2.63375 0.00002 -0.00009 0.00009 -0.00000 2.63375 R26 2.05882 0.00001 -0.00003 0.00003 0.00001 2.05882 R27 2.06295 -0.00001 0.00003 -0.00004 -0.00001 2.06294 R28 2.06389 -0.00001 0.00002 -0.00003 -0.00001 2.06388 R29 2.61088 -0.00000 0.00000 -0.00003 -0.00002 2.61086 R30 2.62549 -0.00001 0.00005 -0.00004 0.00001 2.62550 R31 2.04583 -0.00000 0.00001 -0.00001 -0.00000 2.04583 R32 2.57959 0.00000 0.00003 -0.00002 0.00001 2.57959 R33 2.78636 0.00000 -0.00001 0.00003 0.00002 2.78638 R34 2.61572 0.00001 -0.00000 0.00003 0.00002 2.61574 R35 2.04523 0.00000 -0.00002 0.00002 0.00001 2.04524 R36 2.61367 0.00001 -0.00005 0.00004 -0.00001 2.61366 R37 2.04670 0.00000 -0.00002 0.00003 0.00001 2.04671 R38 2.04218 -0.00001 0.00003 -0.00004 -0.00001 2.04216 R39 2.03936 0.00000 -0.00001 0.00002 0.00000 2.03936 R40 2.64321 0.00002 -0.00004 0.00006 0.00002 2.64324 R41 2.64223 0.00002 -0.00009 0.00012 0.00004 2.64227 R42 2.04192 -0.00001 0.00002 -0.00002 -0.00001 2.04191 R43 2.61427 0.00001 -0.00000 -0.00001 -0.00002 2.61425 R44 2.04863 -0.00001 0.00004 -0.00005 -0.00001 2.04862 R45 2.61611 -0.00001 0.00005 -0.00007 -0.00002 2.61609 R46 2.04629 -0.00001 0.00003 -0.00005 -0.00002 2.04627 R47 2.64192 0.00001 -0.00004 0.00007 0.00003 2.64196 R48 2.04817 -0.00000 0.00001 -0.00000 0.00000 2.04817 R49 2.64017 0.00002 -0.00005 0.00006 0.00001 2.64018 R50 2.04834 -0.00000 0.00000 0.00001 0.00001 2.04834 R51 2.71069 -0.00002 0.00007 -0.00010 -0.00003 2.71065 A1 1.55948 -0.00001 0.00002 -0.00002 0.00000 1.55948 A2 1.88147 0.00000 -0.00002 -0.00012 -0.00013 1.88134 A3 2.10036 0.00004 0.00015 -0.00001 0.00014 2.10050 A4 1.90631 -0.00002 -0.00008 0.00006 -0.00002 1.90629 A5 2.27589 -0.00002 -0.00005 -0.00003 -0.00008 2.27581 A6 1.95910 -0.00003 0.00004 -0.00007 -0.00003 1.95907 A7 1.79489 0.00001 0.00012 -0.00013 -0.00001 1.79488 A8 1.79319 -0.00005 0.00012 -0.00019 -0.00007 1.79312 A9 1.87228 -0.00002 0.00004 -0.00016 -0.00012 1.87216 A10 1.90323 0.00004 0.00006 0.00010 0.00015 1.90338 A11 1.92970 -0.00000 0.00008 -0.00000 0.00007 1.92978 A12 1.92213 -0.00003 0.00006 -0.00014 -0.00008 1.92205 A13 1.90840 0.00001 -0.00011 0.00008 -0.00003 1.90837 A14 1.92736 -0.00001 -0.00011 0.00012 0.00001 1.92737 A15 1.94112 0.00001 -0.00005 0.00005 -0.00000 1.94111 A16 1.97067 -0.00001 0.00005 -0.00007 -0.00002 1.97065 A17 1.85527 -0.00000 0.00006 -0.00008 -0.00001 1.85526 A18 1.91647 0.00000 0.00003 -0.00002 0.00001 1.91648 A19 1.90414 -0.00000 -0.00002 0.00005 0.00003 1.90417 A20 1.87298 0.00001 -0.00007 0.00007 0.00000 1.87299 A21 1.94781 0.00008 0.00011 0.00007 0.00018 1.94799 A22 1.89303 -0.00002 0.00012 -0.00005 0.00007 1.89310 A23 1.87630 -0.00003 -0.00011 -0.00005 -0.00016 1.87615 A24 1.89461 -0.00001 -0.00004 0.00010 0.00006 1.89467 A25 1.94220 -0.00003 -0.00012 -0.00000 -0.00012 1.94208 A26 1.90909 0.00001 0.00006 -0.00009 -0.00003 1.90906 A27 2.14233 -0.00001 -0.00015 0.00012 -0.00004 2.14229 A28 2.11046 0.00001 0.00010 -0.00006 0.00003 2.11050 A29 2.03037 -0.00000 0.00006 -0.00006 0.00000 2.03037 A30 1.91979 0.00002 -0.00014 0.00019 0.00005 1.91984 A31 1.93351 -0.00000 0.00001 -0.00003 -0.00002 1.93349 A32 1.92126 -0.00001 0.00005 -0.00007 -0.00003 1.92123 A33 1.90018 -0.00001 0.00001 -0.00002 -0.00001 1.90018 A34 1.89732 -0.00001 0.00004 -0.00003 0.00001 1.89733 A35 1.89110 0.00000 0.00002 -0.00003 -0.00000 1.89109 A36 1.98290 0.00001 -0.00001 0.00002 0.00001 1.98291 A37 2.11150 -0.00002 0.00004 -0.00004 -0.00000 2.11149 A38 2.18853 0.00001 -0.00003 0.00002 -0.00001 2.18851 A39 2.07776 -0.00001 -0.00007 0.00008 0.00001 2.07777 A40 2.04384 -0.00000 0.00011 -0.00011 -0.00000 2.04384 A41 2.16159 0.00001 -0.00004 0.00003 -0.00001 2.16158 A42 2.13059 0.00000 -0.00003 0.00004 0.00001 2.13059 A43 2.05574 0.00001 -0.00001 0.00005 0.00003 2.05577 A44 2.09683 -0.00001 0.00004 -0.00008 -0.00004 2.09679 A45 1.99947 0.00001 -0.00001 0.00002 0.00001 1.99948 A46 2.07251 0.00001 -0.00009 0.00012 0.00004 2.07255 A47 2.21118 -0.00002 0.00010 -0.00015 -0.00005 2.21113 A48 2.04544 -0.00000 0.00000 -0.00000 -0.00000 2.04544 A49 2.11338 0.00000 0.00001 0.00000 0.00001 2.11339 A50 2.12437 0.00000 -0.00001 0.00000 -0.00001 2.12436 A51 2.06874 -0.00000 0.00000 -0.00002 -0.00001 2.06873 A52 2.12353 -0.00000 -0.00001 -0.00000 -0.00001 2.12353 A53 2.09091 0.00000 0.00000 0.00002 0.00002 2.09093 A54 1.92926 0.00004 -0.00002 0.00007 0.00005 1.92932 A55 2.14369 -0.00003 0.00012 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-1.02943 -0.00000 0.00020 -0.00008 0.00012 -1.02931 D63 1.94802 -0.00001 -0.00009 -0.00013 -0.00022 1.94780 D64 -1.21998 -0.00000 -0.00010 -0.00001 -0.00011 -1.22009 D65 -2.15807 -0.00000 -0.00010 -0.00014 -0.00023 -2.15831 D66 0.95711 -0.00000 -0.00011 -0.00002 -0.00013 0.95698 D67 -0.09055 0.00000 -0.00015 -0.00004 -0.00019 -0.09074 D68 3.02463 0.00000 -0.00016 0.00008 -0.00009 3.02454 D69 0.00254 0.00000 -0.00005 -0.00005 -0.00010 0.00243 D70 -3.13880 -0.00000 0.00001 -0.00007 -0.00006 -3.13886 D71 3.13729 0.00000 -0.00016 0.00009 -0.00008 3.13722 D72 -0.00404 0.00000 -0.00011 0.00007 -0.00004 -0.00408 D73 3.13817 0.00000 -0.00006 0.00013 0.00008 3.13825 D74 0.00539 0.00000 -0.00001 0.00007 0.00006 0.00545 D75 0.00328 0.00000 0.00006 -0.00000 0.00005 0.00334 D76 -3.12950 0.00000 0.00010 -0.00006 0.00004 -3.12946 D77 -3.13964 -0.00000 0.00013 -0.00009 0.00003 -3.13960 D78 0.00221 -0.00000 0.00008 -0.00005 0.00003 0.00224 D79 0.00170 -0.00000 0.00007 -0.00008 -0.00001 0.00170 D80 -3.13963 -0.00000 0.00002 -0.00003 -0.00001 -3.13965 D81 -0.00031 -0.00000 0.00002 -0.00005 -0.00003 -0.00034 D82 -3.14116 0.00000 -0.00002 0.00002 -0.00000 -3.14117 D83 3.13227 -0.00000 -0.00002 0.00001 -0.00001 3.13226 D84 -0.00858 0.00000 -0.00007 0.00008 0.00001 -0.00857 D85 0.00266 -0.00000 -0.00017 0.00014 -0.00002 0.00264 D86 -3.13265 0.00000 -0.00014 0.00010 -0.00004 -3.13269 D87 3.13771 -0.00000 0.00002 -0.00006 -0.00004 3.13767 D88 0.00240 -0.00000 0.00005 -0.00011 -0.00005 0.00235 D89 -3.02068 -0.00000 -0.00030 -0.00023 -0.00053 -3.02120 D90 0.12195 -0.00000 -0.00026 -0.00029 -0.00055 0.12140 D91 0.12771 -0.00000 -0.00050 -0.00001 -0.00051 0.12719 D92 -3.01286 -0.00000 -0.00046 -0.00008 -0.00054 -3.01339 D93 3.14147 -0.00000 0.00005 -0.00007 -0.00002 3.14145 D94 0.00157 0.00000 0.00002 0.00002 0.00004 0.00161 D95 -0.00038 -0.00000 0.00010 -0.00011 -0.00001 -0.00039 D96 -3.14027 -0.00000 0.00007 -0.00003 0.00004 -3.14023 D97 3.14107 0.00000 -0.00009 0.00013 0.00003 3.14110 D98 -0.00224 0.00000 -0.00006 0.00004 -0.00002 -0.00226 D99 -0.00125 0.00000 -0.00005 0.00006 0.00001 -0.00124 D100 3.13863 -0.00000 -0.00002 -0.00003 -0.00004 3.13858 D101 -3.13471 -0.00000 0.00001 -0.00007 -0.00005 -3.13476 D102 0.01560 -0.00000 0.00002 -0.00012 -0.00010 0.01550 D103 0.00586 0.00000 -0.00003 -0.00000 -0.00003 0.00583 D104 -3.12702 -0.00000 -0.00002 -0.00005 -0.00007 -3.12709 D105 3.13567 0.00000 -0.00003 0.00008 0.00005 3.13573 D106 -0.00449 0.00000 -0.00003 0.00009 0.00006 -0.00443 D107 -0.00492 -0.00000 0.00001 0.00001 0.00003 -0.00489 D108 3.13811 0.00000 0.00001 0.00002 0.00004 3.13814 D109 -0.00287 -0.00000 0.00002 -0.00001 0.00002 -0.00285 D110 -3.14037 -0.00000 0.00001 -0.00002 -0.00001 -3.14038 D111 3.13013 0.00000 0.00001 0.00004 0.00006 3.13019 D112 -0.00737 0.00000 -0.00000 0.00003 0.00003 -0.00733 D113 0.00101 -0.00000 0.00000 -0.00002 -0.00002 0.00099 D114 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D115 3.14114 -0.00000 0.00000 -0.00003 -0.00003 3.14112 D116 0.00056 -0.00000 -0.00000 -0.00001 -0.00001 0.00055 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.14100 -0.00000 -0.00001 -0.00001 -0.00002 -3.14103 D119 3.13638 -0.00000 0.00001 0.00001 0.00002 3.13641 D120 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D121 0.00206 0.00000 -0.00001 0.00001 0.00000 0.00207 D122 -3.14126 0.00000 0.00000 0.00002 0.00002 -3.14124 D123 -3.14054 0.00000 -0.00000 -0.00001 -0.00001 -3.14055 D124 -0.00068 0.00000 0.00001 0.00000 0.00001 -0.00067 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004326 0.000006 NO RMS Displacement 0.000779 0.000004 NO Predicted change in Energy=-1.238742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739709 -1.759543 2.566995 2 9 0 -3.543366 -1.055120 1.754724 3 9 0 -7.013328 -1.082144 -1.381327 4 8 0 -0.862149 0.244261 -1.287073 5 7 0 -2.098810 2.037965 0.691249 6 7 0 1.536880 -1.035500 0.247340 7 7 0 -1.809259 2.731297 -0.433894 8 7 0 -3.460169 3.749485 0.706894 9 7 0 8.611950 1.017718 -1.643770 10 6 0 -1.548926 -0.227450 -0.153633 11 6 0 -0.892890 -1.582482 0.254576 12 6 0 -1.400781 0.801216 0.990588 13 6 0 -3.031245 -0.457776 -0.478419 14 6 0 -0.803436 -2.537105 -0.939844 15 6 0 0.470511 -1.411147 0.874817 16 6 0 -3.957793 -0.859349 0.478687 17 6 0 -3.517190 -0.278504 -1.772317 18 6 0 2.641109 -0.992034 1.073498 19 6 0 -5.295785 -1.076210 0.211137 20 6 0 -4.853134 -0.484030 -2.093739 21 6 0 -3.086958 2.660113 1.351371 22 6 0 2.395959 -1.350398 2.367667 23 6 0 -5.720454 -0.879250 -1.091494 24 6 0 3.935155 -0.570559 0.506117 25 6 0 -2.653061 3.744900 -0.379157 26 6 0 5.119694 -0.639167 1.246818 27 6 0 3.985558 -0.087899 -0.805196 28 6 0 6.322735 -0.231265 0.698999 29 6 0 5.184752 0.321634 -1.362614 30 6 0 6.361058 0.253140 -0.611903 31 6 0 7.606604 0.676401 -1.183757 32 1 0 -1.543583 -2.021461 1.015394 33 1 0 -0.341016 1.025353 1.120927 34 1 0 -1.805733 0.414571 1.924169 35 1 0 -0.139832 -2.123519 -1.698492 36 1 0 -1.788558 -2.697638 -1.381980 37 1 0 -0.409039 -3.503594 -0.618660 38 1 0 -1.035522 1.201653 -1.363821 39 1 0 -2.813965 0.022740 -2.538321 40 1 0 -5.978542 -1.386736 0.991380 41 1 0 -5.223667 -0.343142 -3.101659 42 1 0 -3.491850 2.291480 2.283042 43 1 0 3.081747 -1.390873 3.199950 44 1 0 -2.681114 4.503975 -1.147642 45 1 0 5.109094 -1.022264 2.260901 46 1 0 3.067727 -0.038792 -1.377663 47 1 0 7.236470 -0.288625 1.279103 48 1 0 5.216042 0.696491 -2.379186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415963 0.000000 3 F 8.726838 4.677198 0.000000 4 O 4.629797 4.257916 6.293269 0.000000 5 N 5.098694 3.575598 6.179250 2.942867 0.000000 6 N 2.557444 5.299198 8.704068 3.122107 4.781369 7 N 5.972455 4.704692 6.520912 2.794688 1.352958 8 N 7.172750 4.918241 6.350609 4.797104 2.186971 9 N 9.349647 12.790549 15.767930 9.512309 11.009705 10 C 3.871302 2.881780 5.665458 1.406720 2.479578 11 C 2.836197 3.090886 6.355020 2.390526 3.840907 12 C 3.691103 2.936079 6.377594 2.405839 1.451344 13 C 5.018888 2.367703 4.130625 2.419040 2.909688 14 C 3.909453 4.118761 6.393323 2.803571 5.026900 15 C 1.748518 4.124585 7.823444 3.031522 4.304820 16 C 5.218995 1.355857 3.584073 3.730801 3.448975 17 C 6.256540 3.611625 3.608558 2.749179 3.667013 18 C 2.536716 6.222201 9.962050 4.401538 5.638603 19 C 6.514921 2.335397 2.342206 4.862654 4.488791 20 C 7.391161 4.105155 2.351959 4.136312 4.658639 21 C 5.971137 3.764832 6.073591 4.212779 1.341367 22 C 1.717643 5.978167 10.132206 5.149303 5.873187 23 C 7.476173 3.587700 1.340408 4.990356 4.980424 24 C 3.983940 7.597506 11.121755 5.185902 6.576276 25 C 7.105603 5.327878 6.581536 4.035611 2.089639 26 C 4.709818 8.687900 12.422303 6.556180 7.718970 27 C 4.970071 8.010831 11.058750 4.882909 6.616509 28 C 6.082370 9.956568 13.524139 7.469482 8.721920 29 C 6.287410 9.369807 12.278603 6.047867 7.759795 30 C 6.764307 10.266941 13.462882 7.254698 8.743750 31 C 8.194889 11.659960 14.726640 8.480400 9.978204 32 H 2.772993 2.340845 6.045221 3.301394 4.110023 33 H 3.318844 3.871061 7.431189 2.584598 2.073608 34 H 3.408705 2.282120 6.347086 3.351333 2.059465 35 H 4.370406 4.964899 6.959167 2.509460 5.183281 36 H 4.781899 3.951725 5.468825 3.085776 5.178849 37 H 3.809165 4.631629 7.075430 3.833862 5.939702 38 H 5.231772 4.594304 6.399234 0.975985 2.460348 39 H 6.470656 4.485983 4.493780 2.329008 3.873332 40 H 6.910603 2.573469 2.606395 5.833436 5.183722 41 H 8.348753 5.187946 2.590088 4.760316 5.460820 42 H 5.864938 3.388437 6.099979 4.883866 2.130407 43 H 2.453914 6.789222 11.090264 6.193654 6.699902 44 H 8.045633 6.330146 7.073006 4.633923 3.130783 45 H 4.441712 8.667316 12.657904 7.060308 7.986407 46 H 4.892952 7.385887 10.134903 3.941097 5.940238 47 H 6.784554 10.817513 14.517724 8.512159 9.638778 48 H 7.108753 9.842997 12.398256 6.192061 8.045755 6 7 8 9 10 6 N 0.000000 7 N 5.084239 0.000000 8 N 6.933814 2.250246 0.000000 9 N 7.605828 10.630229 12.598581 0.000000 10 C 3.214953 2.983371 4.495483 10.344775 0.000000 11 C 2.490587 4.463453 5.935098 10.035275 1.559849 12 C 3.543416 2.433355 3.607472 10.355747 1.545750 13 C 4.661358 3.415467 4.392037 11.794029 1.534863 14 C 3.023459 5.387367 7.020768 10.088696 2.551154 15 C 1.293052 4.906110 6.489265 8.861473 2.556750 16 C 5.502362 4.282726 4.641234 12.885133 2.569390 17 C 5.495060 3.710432 4.730162 12.198883 2.548883 18 C 1.379763 5.995098 7.735761 6.861020 4.432475 19 C 6.832883 5.202791 5.186771 14.186272 3.859067 20 C 6.827668 4.728487 5.263701 13.556040 3.840265 21 C 6.021322 2.196532 1.319609 12.187403 3.601194 22 C 2.309321 6.495601 7.941109 7.767763 4.814570 23 C 7.381449 5.363388 5.456031 14.467941 4.325051 24 C 2.456594 6.692097 8.567024 5.386748 5.534269 25 C 6.387514 1.319996 1.353126 11.659213 4.129109 26 C 3.740667 7.886395 9.652245 4.826657 6.826513 27 C 2.828746 6.454893 8.511803 4.830020 5.574453 28 C 4.873930 8.728662 10.561801 3.505571 7.917705 29 C 4.211974 7.455547 9.527207 3.508457 6.863348 30 C 5.066713 8.539732 10.508099 2.591495 7.937810 31 C 6.466853 9.666611 11.640097 1.157079 9.257528 32 H 3.324347 4.975915 6.088702 10.928981 2.141291 33 H 2.921773 2.735590 4.161903 9.370123 2.157097 34 H 4.010926 3.305706 3.916704 11.028242 2.189841 35 H 2.789518 5.287290 7.162590 9.298605 2.822625 36 H 4.059055 5.511137 6.980192 11.047307 2.769131 37 H 3.260068 6.392857 7.979576 10.142552 3.499816 38 H 3.770669 1.950191 4.081449 9.653285 1.941771 39 H 5.273484 3.574120 4.983737 11.503988 2.711025 40 H 7.560326 6.030963 5.727469 15.020249 4.719798 41 H 7.576289 5.312940 5.862133 13.978615 4.712532 42 H 6.364040 3.225878 2.147330 12.788444 4.007162 43 H 3.351240 7.356565 8.685348 7.736024 5.834656 44 H 7.100932 2.100465 2.148368 11.829346 4.965510 45 H 4.100648 8.319541 9.930599 5.628320 7.126777 46 H 2.444903 5.687626 7.830060 5.650260 4.779888 47 H 5.840178 9.689143 11.447787 3.484489 8.901666 48 H 4.840936 7.568319 9.701613 3.489444 7.181333 11 12 13 14 15 11 C 0.000000 12 C 2.545915 0.000000 13 C 2.524838 2.530110 0.000000 14 C 1.531648 3.902278 3.082150 0.000000 15 C 1.507619 2.899945 3.873300 2.486708 0.000000 16 C 3.157021 3.091574 1.391332 3.844095 4.480098 17 C 3.563089 3.643985 1.393719 3.627499 4.918532 18 C 3.675379 4.422611 5.905038 4.278514 2.219601 19 C 4.432119 4.393556 2.446649 4.862115 5.814019 20 C 4.733362 4.804547 2.435000 4.684724 6.165473 21 C 4.900664 2.535519 3.615587 6.121700 5.427508 22 C 3.916062 4.576136 6.192861 4.752266 2.437138 23 C 5.060811 5.081201 2.790223 5.191198 6.517464 24 C 4.939360 5.530704 7.036530 5.330324 3.584172 25 C 5.646310 3.479897 4.220825 6.572600 6.157432 26 C 6.166487 6.682585 8.333496 6.592961 4.727499 27 C 5.211157 5.747000 7.034140 5.380633 4.114485 28 C 7.354491 7.797675 9.430512 7.667139 5.972568 29 C 6.571049 7.009764 8.300113 6.649024 5.498426 30 C 7.532599 7.944463 9.420115 7.695647 6.299106 31 C 8.911383 9.266948 10.721366 9.006381 7.714882 32 H 1.093137 2.826395 2.624829 2.153290 2.109222 33 H 2.802843 1.091021 3.463367 4.141462 2.579859 34 H 2.758450 1.088602 2.834660 4.233150 3.100915 35 H 2.162011 4.168359 3.552963 1.089482 2.738962 36 H 2.173502 4.245165 2.716188 1.091659 3.442613 37 H 2.165023 4.701555 4.021522 1.092158 2.717060 38 H 3.223501 2.415989 2.742362 3.769871 3.755843 39 H 3.750672 3.880247 2.126335 3.626315 4.949073 40 H 5.142475 5.073759 3.421964 5.642224 6.450152 41 H 5.617464 5.715811 3.420708 5.387518 7.026852 42 H 5.086929 2.874699 3.923803 6.397639 5.602931 43 H 4.950726 5.457068 7.195120 5.791925 3.496457 44 H 6.496839 4.463374 5.018906 7.290107 7.000839 45 H 6.353188 6.878753 8.607418 6.891845 4.856842 46 H 4.553424 5.126576 6.179129 4.628083 3.701696 47 H 8.295192 8.710516 10.418419 8.638257 6.870350 48 H 7.032031 7.426216 8.541837 6.982977 6.127866 16 17 18 19 20 16 C 0.000000 17 C 2.366121 0.000000 18 C 6.626984 6.821468 0.000000 19 C 1.381605 2.780976 7.984049 0.000000 20 C 2.749522 1.389352 8.151879 2.420552 0.000000 21 C 3.729148 4.310220 6.798981 4.487668 4.987364 22 C 6.646770 7.297517 1.365063 7.993043 8.555938 23 C 2.360685 2.383021 8.638035 1.384190 1.383090 24 C 7.898277 7.798333 1.474488 9.249484 9.165193 25 C 4.861823 4.344582 7.250999 5.529515 5.065961 26 C 9.112590 9.156474 2.509570 10.475965 10.518588 27 C 8.083336 7.567224 2.480825 9.388984 8.940903 28 C 10.302053 10.145627 3.778014 11.659415 11.522297 29 C 9.400598 8.732228 3.759053 10.689823 10.096672 30 C 10.435790 9.960370 4.269550 11.761231 11.335667 31 C 11.783782 11.180207 5.703947 13.095381 12.546702 32 H 2.732576 3.834626 4.309843 3.952132 4.794114 33 H 4.128638 4.489876 3.600717 5.458390 5.742084 34 H 2.888538 4.132003 4.740948 4.163817 5.122277 35 H 4.573299 3.849166 4.086296 5.597088 5.005932 36 H 3.398083 2.998790 5.344194 4.179437 3.846854 37 H 4.559590 4.625228 4.298225 5.519152 5.571679 38 H 4.022715 2.918289 4.926499 5.081240 4.236564 39 H 3.344961 1.082606 6.620637 3.863501 2.147715 40 H 2.150446 3.863218 8.629074 1.082295 3.405786 41 H 3.832464 2.164115 8.927917 3.393701 1.083073 42 H 3.660672 4.801187 7.060994 4.346068 5.358429 43 H 7.565906 8.337072 2.207948 8.900285 9.581641 44 H 5.748051 4.895033 7.966532 6.310408 5.522043 45 H 9.241823 9.551587 2.738940 10.604997 10.885705 46 H 7.312816 6.601086 2.664369 8.576063 7.965616 47 H 11.237345 11.178214 4.653429 12.602311 12.552799 48 H 9.733824 8.808418 4.626275 10.970449 10.142160 21 22 23 24 25 21 C 0.000000 22 C 6.868728 0.000000 23 C 5.042815 8.835379 0.000000 24 C 7.775716 2.538235 9.791753 0.000000 25 C 2.088003 7.681127 5.594559 7.925370 0.000000 26 C 8.845638 3.029997 11.092076 1.398742 9.070808 27 C 7.888145 3.766668 9.742427 1.398229 7.677443 28 C 9.865494 4.410950 12.192791 2.419269 9.876093 29 C 9.014176 4.948540 10.974477 2.418606 8.609137 30 C 9.945499 5.212598 12.143938 2.795256 9.669586 31 C 11.167553 6.623544 13.417862 4.229672 10.738892 32 H 4.940852 4.218881 4.815586 5.690435 6.035448 33 H 3.204020 3.832699 6.120512 4.605492 3.871917 34 H 2.648035 4.578867 5.108154 5.994927 4.136951 35 H 6.392992 4.854029 5.749782 4.886461 6.518842 36 H 6.153255 5.777983 4.341742 6.391421 6.577182 37 H 7.003110 4.628436 5.943221 5.360955 7.591684 38 H 3.702400 5.675563 5.133509 5.598663 3.170821 39 H 4.707438 7.286805 3.369655 7.427733 4.306084 40 H 4.986766 8.486917 2.159285 9.959066 6.266648 41 H 5.780532 9.433281 2.138919 9.846410 5.543656 42 H 1.080666 6.923635 5.138842 8.155312 3.146951 43 H 7.607933 1.079185 9.805967 2.942440 8.489652 44 H 3.132029 8.509274 6.182221 8.500637 1.080533 45 H 9.031191 2.734991 11.337465 2.159037 9.484030 46 H 7.253403 4.024808 8.832915 2.140990 6.931144 47 H 10.736546 5.073744 13.185236 3.402305 10.808421 48 H 9.311963 5.888568 11.124210 3.401626 8.672698 26 27 28 29 30 26 C 0.000000 27 C 2.408511 0.000000 28 C 1.383401 2.783083 0.000000 29 C 2.781458 1.384376 2.418873 0.000000 30 C 2.406666 2.407627 1.398063 1.397123 0.000000 31 C 3.717947 3.720139 2.452946 2.454225 1.434417 32 H 6.809079 6.133891 8.073653 7.511025 8.384823 33 H 5.710151 4.865030 6.794312 6.098958 6.965400 34 H 7.037806 6.421913 8.245614 7.725183 8.553023 35 H 6.208121 4.686211 7.147962 5.868797 7.006479 36 H 7.672798 6.362691 8.729636 7.598910 8.701514 37 H 6.500142 5.569044 7.600075 6.817355 7.742564 38 H 6.934748 5.214044 7.775115 6.282216 7.494961 39 H 8.815234 7.017797 9.696599 8.090185 9.377911 40 H 11.126318 10.207740 12.358884 11.535984 12.550913 41 H 11.224171 9.494668 12.156353 10.573617 11.864244 42 H 9.155388 8.432692 10.256681 9.615327 10.469733 43 H 2.921132 4.307645 4.254815 5.307758 5.290263 44 H 9.645619 8.102290 10.339336 8.911231 10.005872 45 H 1.084085 3.396516 2.130292 3.865443 3.383352 46 H 3.385103 1.082841 3.865831 2.147540 3.393765 47 H 2.145847 3.866913 1.083846 3.400093 2.153082 48 H 3.865381 2.146346 3.400106 1.083936 2.151955 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282390 3.277252 0.000000 34 H 9.915637 2.613206 1.778666 0.000000 35 H 8.252986 3.057141 4.231429 4.726606 0.000000 36 H 9.984613 2.502924 4.713871 4.540569 1.774286 37 H 9.057716 2.480734 4.852025 4.875321 1.772883 38 H 8.659945 4.038224 2.585999 3.467507 3.459918 39 H 10.528550 4.292029 4.528886 4.591719 3.530259 40 H 13.912007 4.480213 6.133242 4.639734 6.470610 41 H 13.012827 5.771473 6.598734 6.124978 5.566327 42 H 11.738945 4.899401 3.589059 2.548443 6.825016 43 H 6.630598 5.153990 4.677156 5.364207 5.908475 44 H 10.976737 6.968071 4.766894 5.188983 7.119356 45 H 4.581341 6.841623 5.932619 7.070553 6.666392 46 H 4.598968 5.560744 4.358312 5.904088 3.838938 47 H 2.670946 8.953301 7.692193 9.092416 8.163500 48 H 2.672872 8.037597 6.575699 8.240368 6.091074 36 37 38 39 40 36 H 0.000000 37 H 1.770676 0.000000 38 H 3.971381 4.804902 0.000000 39 H 3.128745 4.680149 2.435600 0.000000 40 H 4.990718 6.171927 6.056416 4.945701 0.000000 41 H 4.505655 6.271713 4.790306 2.501576 4.290908 42 H 6.420661 7.176801 4.529998 5.371429 4.623992 43 H 6.813339 5.588467 6.670914 8.347783 9.325591 44 H 7.260496 8.340462 3.695949 4.693944 7.081590 45 H 7.978413 6.700647 7.472665 9.321987 11.166029 46 H 5.536514 4.966773 4.286670 5.995432 9.447978 47 H 9.712664 8.508310 8.810892 10.755506 13.263678 48 H 7.847226 7.237520 6.353597 8.059793 11.875153 41 42 43 44 45 41 H 0.000000 42 H 6.239826 0.000000 43 H 10.477973 7.590298 0.000000 44 H 5.811824 4.161973 9.319944 0.000000 45 H 11.661227 9.217246 2.264469 10.141244 0.000000 46 H 8.474196 7.865047 4.773140 7.330676 4.286438 47 H 13.207916 11.079786 4.708112 11.279032 2.455174 48 H 10.516193 10.005385 6.327642 8.853175 4.949340 46 47 48 46 H 0.000000 47 H 4.949671 0.000000 48 H 2.481722 4.293677 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749044 0.0629368 0.0597534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3243785559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000014 0.000005 0.000025 Rot= 1.000000 -0.000011 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2243 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 723. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698480 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015667 -0.000007507 0.000026635 2 9 -0.000001121 0.000001915 -0.000002097 3 9 -0.000006411 -0.000001248 -0.000004683 4 8 -0.000012532 -0.000003454 -0.000001440 5 7 0.000005144 -0.000005491 -0.000017637 6 7 -0.000001098 -0.000000068 -0.000028297 7 7 -0.000016011 -0.000010350 0.000009387 8 7 -0.000022030 0.000031359 0.000018210 9 7 0.000019494 0.000017839 -0.000005490 10 6 0.000008432 0.000007478 -0.000017847 11 6 -0.000005615 -0.000010050 0.000018481 12 6 0.000004577 -0.000006339 0.000014448 13 6 0.000002179 -0.000003361 0.000035647 14 6 -0.000001041 0.000011768 0.000010083 15 6 -0.000003080 0.000011072 -0.000022341 16 6 0.000010136 0.000006121 -0.000014041 17 6 -0.000007305 -0.000000604 -0.000007907 18 6 0.000012065 0.000000476 0.000010424 19 6 -0.000003232 -0.000002398 -0.000002395 20 6 0.000015916 0.000008087 -0.000009061 21 6 -0.000005435 0.000001312 -0.000000825 22 6 -0.000013888 -0.000002318 -0.000008593 23 6 -0.000000278 -0.000002551 0.000017464 24 6 -0.000015185 0.000003976 -0.000002361 25 6 0.000018652 -0.000009896 -0.000006382 26 6 -0.000008539 -0.000011064 0.000017625 27 6 0.000005122 -0.000007428 0.000009090 28 6 0.000031894 0.000008109 -0.000003321 29 6 -0.000006997 0.000010637 -0.000025314 30 6 -0.000002144 0.000004890 0.000015757 31 6 -0.000027129 -0.000028704 0.000005259 32 1 0.000000321 0.000002023 -0.000011388 33 1 -0.000002266 -0.000000535 0.000006205 34 1 0.000004163 -0.000002660 -0.000000418 35 1 0.000001670 -0.000004566 -0.000007980 36 1 0.000002217 0.000000907 0.000000913 37 1 0.000001741 0.000002476 -0.000000747 38 1 0.000007535 0.000000365 0.000001082 39 1 -0.000006783 -0.000001305 -0.000004783 40 1 0.000000174 -0.000000568 0.000001265 41 1 0.000000600 0.000001210 -0.000001470 42 1 0.000005928 -0.000011458 -0.000006881 43 1 -0.000005518 -0.000003222 0.000001259 44 1 0.000000504 -0.000001238 0.000003183 45 1 0.000003228 0.000005027 -0.000011008 46 1 0.000003263 0.000002841 -0.000001785 47 1 -0.000005275 -0.000000743 -0.000000534 48 1 -0.000001713 -0.000000764 0.000004611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035647 RMS 0.000010741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024203 RMS 0.000006006 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= -1.08D-07 DEPred=-1.24D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 4.85D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00231 0.00347 0.00480 0.00672 0.00711 Eigenvalues --- 0.01004 0.01107 0.01260 0.01508 0.01558 Eigenvalues --- 0.01629 0.01704 0.01784 0.01808 0.01972 Eigenvalues --- 0.02058 0.02118 0.02130 0.02176 0.02180 Eigenvalues --- 0.02207 0.02211 0.02212 0.02220 0.02227 Eigenvalues --- 0.02237 0.02243 0.02266 0.02271 0.02303 Eigenvalues --- 0.02307 0.02317 0.02422 0.02490 0.02529 Eigenvalues --- 0.02561 0.02876 0.03188 0.03881 0.04858 Eigenvalues --- 0.04890 0.05369 0.05605 0.05691 0.05848 Eigenvalues --- 0.05970 0.06722 0.08091 0.09382 0.12833 Eigenvalues --- 0.14755 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16026 0.16068 0.16146 0.16345 0.16959 Eigenvalues --- 0.17869 0.19109 0.20192 0.21943 0.22333 Eigenvalues --- 0.22683 0.23197 0.23511 0.23755 0.24154 Eigenvalues --- 0.24297 0.24686 0.24914 0.24959 0.24998 Eigenvalues --- 0.25007 0.25085 0.25181 0.25707 0.26489 Eigenvalues --- 0.27183 0.27775 0.28954 0.29495 0.30236 Eigenvalues --- 0.31350 0.32750 0.33231 0.34303 0.34557 Eigenvalues --- 0.34647 0.34728 0.34774 0.34954 0.35305 Eigenvalues --- 0.35372 0.35509 0.35520 0.35585 0.35627 Eigenvalues --- 0.35684 0.35699 0.35745 0.35923 0.36106 Eigenvalues --- 0.36230 0.40403 0.42148 0.42232 0.42709 Eigenvalues --- 0.43245 0.43472 0.45064 0.46098 0.46626 Eigenvalues --- 0.47044 0.47277 0.47724 0.47972 0.48022 Eigenvalues --- 0.48537 0.48664 0.49314 0.50023 0.52596 Eigenvalues --- 0.52911 0.53336 0.55096 0.56026 0.60719 Eigenvalues --- 0.62762 0.66138 1.30057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.95065530D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83655 0.30656 0.05046 -0.10994 -0.03343 RFO-DIIS coefs: -0.00983 -0.00866 -0.01462 -0.01708 Iteration 1 RMS(Cart)= 0.00034266 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30422 0.00002 -0.00005 0.00009 0.00004 3.30426 R2 3.24587 -0.00002 0.00003 -0.00007 -0.00004 3.24583 R3 2.56220 -0.00000 -0.00001 -0.00000 -0.00001 2.56219 R4 2.53300 0.00001 0.00000 0.00001 0.00001 2.53302 R5 2.65831 -0.00000 0.00002 -0.00002 0.00000 2.65832 R6 1.84435 -0.00000 0.00001 -0.00000 0.00001 1.84435 R7 2.55672 -0.00002 0.00003 -0.00006 -0.00003 2.55669 R8 2.74264 0.00001 0.00002 0.00001 0.00003 2.74267 R9 2.53482 0.00001 -0.00002 0.00003 0.00000 2.53482 R10 2.44351 0.00001 -0.00001 0.00002 0.00002 2.44353 R11 2.60737 0.00002 -0.00002 0.00005 0.00002 2.60740 R12 2.49443 -0.00000 0.00000 -0.00000 -0.00000 2.49443 R13 2.49370 0.00002 0.00001 0.00002 0.00002 2.49372 R14 2.55704 0.00002 -0.00002 0.00005 0.00002 2.55706 R15 2.18656 0.00002 -0.00001 0.00002 0.00001 2.18658 R16 2.94769 -0.00000 0.00002 -0.00003 -0.00001 2.94767 R17 2.92104 -0.00000 -0.00003 0.00004 0.00001 2.92105 R18 2.90047 -0.00001 -0.00002 0.00002 -0.00001 2.90046 R19 2.89440 -0.00001 0.00001 -0.00003 -0.00002 2.89437 R20 2.84899 -0.00001 0.00001 -0.00002 -0.00001 2.84898 R21 2.06573 -0.00001 0.00002 -0.00004 -0.00002 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05716 -0.00000 0.00002 -0.00002 -0.00001 2.05715 R24 2.62924 -0.00001 0.00000 -0.00002 -0.00001 2.62923 R25 2.63375 0.00001 -0.00003 0.00005 0.00002 2.63376 R26 2.05882 0.00000 -0.00001 0.00002 0.00001 2.05883 R27 2.06294 -0.00000 0.00001 -0.00002 -0.00001 2.06293 R28 2.06388 -0.00000 0.00001 -0.00001 -0.00000 2.06387 R29 2.61086 0.00000 -0.00000 -0.00000 -0.00000 2.61085 R30 2.62550 -0.00001 0.00002 -0.00003 -0.00001 2.62548 R31 2.04583 -0.00000 0.00000 -0.00001 -0.00000 2.04583 R32 2.57959 0.00000 0.00001 -0.00000 0.00000 2.57960 R33 2.78638 -0.00001 0.00000 -0.00001 -0.00000 2.78638 R34 2.61574 -0.00000 0.00000 0.00000 0.00000 2.61574 R35 2.04524 0.00000 -0.00000 0.00001 0.00000 2.04524 R36 2.61366 0.00001 -0.00002 0.00003 0.00001 2.61368 R37 2.04671 0.00000 -0.00001 0.00001 0.00000 2.04672 R38 2.04216 -0.00001 0.00001 -0.00002 -0.00001 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64324 0.00001 -0.00001 0.00004 0.00002 2.64326 R41 2.64227 -0.00000 -0.00002 0.00003 0.00001 2.64228 R42 2.04191 -0.00000 0.00001 -0.00001 -0.00000 2.04191 R43 2.61425 0.00001 -0.00001 0.00002 0.00002 2.61426 R44 2.04862 -0.00001 0.00002 -0.00004 -0.00002 2.04860 R45 2.61609 -0.00000 0.00001 -0.00002 -0.00001 2.61608 R46 2.04627 -0.00000 0.00001 -0.00002 -0.00001 2.04627 R47 2.64196 -0.00000 -0.00001 0.00001 0.00001 2.64196 R48 2.04817 -0.00000 0.00000 -0.00001 -0.00001 2.04817 R49 2.64018 0.00001 -0.00002 0.00003 0.00002 2.64020 R50 2.04834 -0.00000 0.00000 -0.00001 -0.00001 2.04833 R51 2.71065 -0.00001 0.00002 -0.00005 -0.00002 2.71063 A1 1.55948 -0.00001 0.00002 -0.00004 -0.00002 1.55946 A2 1.88134 0.00001 -0.00000 -0.00002 -0.00002 1.88132 A3 2.10050 0.00000 0.00004 0.00000 0.00004 2.10054 A4 1.90629 -0.00000 -0.00001 0.00000 -0.00001 1.90628 A5 2.27581 -0.00000 -0.00002 0.00000 -0.00002 2.27579 A6 1.95907 -0.00002 0.00003 -0.00007 -0.00004 1.95903 A7 1.79488 0.00001 0.00005 -0.00005 0.00000 1.79488 A8 1.79312 -0.00002 0.00008 -0.00014 -0.00006 1.79306 A9 1.87216 -0.00000 0.00003 -0.00002 0.00001 1.87217 A10 1.90338 0.00001 -0.00003 0.00011 0.00008 1.90346 A11 1.92978 -0.00000 0.00003 -0.00001 0.00002 1.92979 A12 1.92205 -0.00001 0.00004 -0.00009 -0.00005 1.92200 A13 1.90837 0.00001 -0.00001 -0.00001 -0.00002 1.90835 A14 1.92737 -0.00001 -0.00006 0.00003 -0.00003 1.92734 A15 1.94111 0.00000 -0.00001 0.00002 0.00001 1.94113 A16 1.97065 -0.00000 0.00003 -0.00003 0.00000 1.97065 A17 1.85526 -0.00000 0.00002 -0.00004 -0.00002 1.85524 A18 1.91648 -0.00000 0.00001 -0.00002 -0.00001 1.91647 A19 1.90417 -0.00000 -0.00002 -0.00000 -0.00002 1.90415 A20 1.87299 0.00000 -0.00004 0.00008 0.00003 1.87302 A21 1.94799 -0.00001 -0.00001 0.00001 -0.00001 1.94799 A22 1.89310 0.00000 0.00004 -0.00001 0.00003 1.89313 A23 1.87615 0.00000 -0.00002 0.00001 -0.00002 1.87613 A24 1.89467 0.00001 -0.00001 0.00005 0.00004 1.89471 A25 1.94208 0.00000 -0.00003 -0.00000 -0.00003 1.94205 A26 1.90906 -0.00000 0.00004 -0.00006 -0.00003 1.90903 A27 2.14229 0.00000 -0.00005 0.00006 0.00000 2.14230 A28 2.11050 0.00000 0.00004 -0.00003 0.00000 2.11050 A29 2.03037 -0.00000 0.00002 -0.00003 -0.00001 2.03037 A30 1.91984 0.00001 -0.00005 0.00012 0.00007 1.91990 A31 1.93349 -0.00000 0.00001 -0.00003 -0.00002 1.93347 A32 1.92123 -0.00000 0.00002 -0.00005 -0.00003 1.92120 A33 1.90018 -0.00000 0.00000 -0.00001 -0.00001 1.90017 A34 1.89733 -0.00000 0.00001 -0.00003 -0.00001 1.89731 A35 1.89109 0.00000 0.00000 -0.00001 -0.00000 1.89109 A36 1.98291 0.00001 -0.00002 0.00004 0.00002 1.98294 A37 2.11149 -0.00001 0.00002 -0.00006 -0.00004 2.11146 A38 2.18851 0.00001 -0.00001 0.00002 0.00001 2.18853 A39 2.07777 -0.00000 -0.00002 0.00002 -0.00000 2.07777 A40 2.04384 -0.00000 0.00003 -0.00004 -0.00001 2.04383 A41 2.16158 0.00001 -0.00002 0.00002 0.00001 2.16159 A42 2.13059 0.00000 -0.00001 0.00002 0.00001 2.13060 A43 2.05577 0.00001 -0.00001 0.00005 0.00004 2.05581 A44 2.09679 -0.00001 0.00001 -0.00006 -0.00005 2.09674 A45 1.99948 0.00000 -0.00001 0.00002 0.00001 1.99949 A46 2.07255 0.00000 -0.00002 0.00003 0.00001 2.07256 A47 2.21113 -0.00000 0.00002 -0.00005 -0.00002 2.21111 A48 2.04544 -0.00000 0.00000 -0.00001 -0.00000 2.04544 A49 2.11339 -0.00000 0.00000 -0.00000 0.00000 2.11339 A50 2.12436 0.00000 -0.00001 0.00001 0.00000 2.12436 A51 2.06873 -0.00000 -0.00000 -0.00001 -0.00001 2.06872 A52 2.12353 -0.00000 -0.00000 -0.00001 -0.00001 2.12352 A53 2.09093 0.00000 0.00000 0.00001 0.00001 2.09094 A54 1.92932 0.00001 -0.00004 0.00008 0.00004 1.92935 A55 2.14369 -0.00002 0.00006 -0.00012 -0.00006 2.14363 A56 2.21016 0.00001 -0.00002 0.00004 0.00002 2.21019 A57 1.92381 0.00001 -0.00003 0.00005 0.00002 1.92383 A58 2.11102 -0.00001 0.00002 -0.00006 -0.00004 2.11098 A59 2.24835 0.00000 0.00000 0.00001 0.00002 2.24836 A60 2.06902 0.00000 -0.00001 0.00002 0.00001 2.06903 A61 2.08451 -0.00000 0.00001 -0.00002 -0.00001 2.08450 A62 2.12965 -0.00000 0.00000 -0.00000 0.00000 2.12965 A63 2.12402 0.00000 0.00003 -0.00003 -0.00001 2.12402 A64 2.08425 -0.00000 -0.00002 0.00002 0.00001 2.08426 A65 2.07491 -0.00000 -0.00001 0.00001 0.00000 2.07491 A66 2.00114 0.00001 -0.00008 0.00012 0.00003 2.00117 A67 2.12533 -0.00000 0.00004 -0.00007 -0.00002 2.12530 A68 2.15672 -0.00000 0.00004 -0.00005 -0.00001 2.15671 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09949 0.00000 -0.00001 0.00003 0.00002 2.09951 A71 2.07502 -0.00000 0.00001 -0.00002 -0.00002 2.07500 A72 2.10710 0.00001 -0.00001 0.00003 0.00002 2.10712 A73 2.07249 0.00000 -0.00002 0.00003 0.00001 2.07250 A74 2.10360 -0.00001 0.00002 -0.00006 -0.00003 2.10356 A75 2.09129 -0.00001 0.00002 -0.00005 -0.00003 2.09126 A76 2.10086 0.00000 0.00001 -0.00001 -0.00000 2.10085 A77 2.09104 0.00001 -0.00003 0.00006 0.00003 2.09107 A78 2.09263 -0.00001 0.00003 -0.00006 -0.00003 2.09259 A79 2.10010 0.00000 -0.00001 0.00001 0.00000 2.10011 A80 2.09045 0.00001 -0.00002 0.00005 0.00003 2.09048 A81 2.09178 0.00001 -0.00004 0.00008 0.00004 2.09182 A82 2.09422 -0.00001 0.00002 -0.00004 -0.00002 2.09420 A83 2.09718 -0.00001 0.00002 -0.00004 -0.00002 2.09716 A84 3.14038 -0.00000 -0.00001 -0.00005 -0.00005 3.14033 A85 3.14134 -0.00002 -0.00012 -0.00059 -0.00070 3.14064 D1 0.00631 0.00000 0.00003 0.00004 0.00007 0.00639 D2 3.12450 0.00000 -0.00003 0.00003 0.00001 3.12451 D3 -0.00479 -0.00000 0.00001 -0.00005 -0.00004 -0.00483 D4 3.13111 -0.00000 0.00002 -0.00002 -0.00000 3.13111 D5 -2.80004 0.00001 -0.00034 0.00011 -0.00023 -2.80026 D6 -0.71879 0.00000 -0.00029 0.00005 -0.00024 -0.71903 D7 1.40361 0.00000 -0.00036 0.00014 -0.00022 1.40339 D8 3.10993 0.00001 0.00018 0.00024 0.00042 3.11036 D9 0.00167 0.00001 0.00003 0.00006 0.00009 0.00177 D10 -0.99009 -0.00000 0.00049 -0.00022 0.00027 -0.98982 D11 1.09646 0.00000 0.00050 -0.00016 0.00034 1.09680 D12 -3.12426 0.00000 0.00055 -0.00023 0.00031 -3.12395 D13 2.11018 -0.00000 0.00068 -0.00000 0.00068 2.11085 D14 -2.08646 0.00000 0.00068 0.00006 0.00075 -2.08572 D15 -0.02400 0.00000 0.00073 -0.00001 0.00072 -0.02328 D16 -0.00626 -0.00001 -0.00004 -0.00006 -0.00010 -0.00636 D17 3.14031 -0.00000 -0.00002 -0.00005 -0.00006 3.14025 D18 -3.11008 -0.00001 -0.00021 -0.00026 -0.00048 -3.11056 D19 0.03649 -0.00000 -0.00018 -0.00025 -0.00044 0.03605 D20 -0.00595 -0.00000 -0.00006 -0.00002 -0.00008 -0.00603 D21 -3.12293 -0.00000 0.00000 -0.00001 -0.00001 -3.12294 D22 0.00215 0.00000 0.00007 -0.00002 0.00005 0.00220 D23 -3.13344 0.00000 0.00000 0.00004 0.00004 -3.13340 D24 0.00341 -0.00000 -0.00001 -0.00005 -0.00006 0.00335 D25 3.14132 -0.00000 0.00000 -0.00002 -0.00001 3.14130 D26 0.00774 0.00001 0.00004 0.00003 0.00006 0.00781 D27 -3.13906 0.00000 0.00001 0.00001 0.00002 -3.13904 D28 -0.00703 -0.00000 -0.00002 0.00002 -0.00000 -0.00703 D29 3.13832 -0.00000 -0.00003 -0.00002 -0.00005 3.13828 D30 -0.89725 0.00000 0.00001 0.00003 0.00004 -0.89722 D31 1.26634 0.00000 0.00004 -0.00000 0.00004 1.26637 D32 -2.96783 0.00000 0.00002 0.00005 0.00006 -2.96777 D33 -2.96646 -0.00001 0.00000 -0.00003 -0.00003 -2.96650 D34 -0.80287 -0.00001 0.00003 -0.00007 -0.00003 -0.80291 D35 1.24614 -0.00000 0.00001 -0.00002 -0.00001 1.24613 D36 1.19600 0.00000 0.00005 -0.00001 0.00005 1.19605 D37 -2.92359 0.00000 0.00009 -0.00004 0.00005 -2.92355 D38 -0.87458 0.00001 0.00006 0.00001 0.00007 -0.87450 D39 1.17676 0.00000 0.00005 0.00003 0.00008 1.17684 D40 -0.90886 0.00000 0.00002 -0.00000 0.00002 -0.90884 D41 -3.01059 0.00000 -0.00000 0.00004 0.00004 -3.01056 D42 -3.05647 0.00000 0.00009 0.00001 0.00011 -3.05637 D43 1.14109 0.00000 0.00006 -0.00002 0.00004 1.14114 D44 -0.96064 0.00000 0.00004 0.00002 0.00006 -0.96058 D45 -0.94711 0.00000 0.00007 -0.00004 0.00003 -0.94708 D46 -3.03273 -0.00000 0.00004 -0.00007 -0.00003 -3.03276 D47 1.14872 0.00000 0.00002 -0.00003 -0.00001 1.14871 D48 -3.08347 0.00000 0.00021 -0.00008 0.00013 -3.08334 D49 0.06524 0.00000 0.00019 -0.00003 0.00016 0.06539 D50 1.14222 0.00000 0.00016 -0.00004 0.00012 1.14234 D51 -1.99226 -0.00000 0.00014 0.00001 0.00015 -1.99211 D52 -0.97528 0.00001 0.00015 0.00007 0.00022 -0.97507 D53 2.17343 0.00001 0.00013 0.00012 0.00024 2.17367 D54 1.12261 0.00000 0.00008 -0.00010 -0.00002 1.12259 D55 -0.97904 -0.00000 0.00010 -0.00015 -0.00004 -0.97908 D56 -3.07027 0.00000 0.00008 -0.00009 -0.00001 -3.07027 D57 -1.07142 0.00000 0.00004 -0.00006 -0.00002 -1.07144 D58 3.11012 -0.00000 0.00006 -0.00011 -0.00005 3.11007 D59 1.01889 0.00000 0.00004 -0.00005 -0.00001 1.01888 D60 -3.11962 -0.00000 0.00010 -0.00014 -0.00004 -3.11966 D61 1.06192 -0.00000 0.00012 -0.00019 -0.00007 1.06185 D62 -1.02931 -0.00000 0.00009 -0.00013 -0.00004 -1.02935 D63 1.94780 -0.00000 -0.00000 -0.00005 -0.00005 1.94775 D64 -1.22009 -0.00000 -0.00007 -0.00006 -0.00013 -1.22022 D65 -2.15831 0.00000 0.00002 -0.00006 -0.00004 -2.15835 D66 0.95698 0.00000 -0.00005 -0.00007 -0.00012 0.95686 D67 -0.09074 -0.00000 -0.00002 -0.00003 -0.00005 -0.09079 D68 3.02454 -0.00000 -0.00009 -0.00004 -0.00012 3.02442 D69 0.00243 0.00000 -0.00002 -0.00000 -0.00002 0.00242 D70 -3.13886 0.00000 -0.00003 0.00004 0.00001 -3.13885 D71 3.13722 0.00000 0.00001 -0.00005 -0.00004 3.13717 D72 -0.00408 0.00000 -0.00001 -0.00001 -0.00001 -0.00409 D73 3.13825 0.00000 0.00000 0.00001 0.00001 3.13826 D74 0.00545 0.00000 0.00003 -0.00002 0.00001 0.00546 D75 0.00334 -0.00000 -0.00002 0.00005 0.00003 0.00337 D76 -3.12946 0.00000 0.00001 0.00002 0.00003 -3.12943 D77 -3.13960 -0.00000 0.00001 0.00001 0.00002 -3.13958 D78 0.00224 -0.00000 -0.00000 0.00002 0.00002 0.00226 D79 0.00170 -0.00000 0.00002 -0.00003 -0.00001 0.00169 D80 -3.13965 0.00000 0.00001 -0.00002 -0.00001 -3.13965 D81 -0.00034 -0.00000 0.00003 -0.00006 -0.00003 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D83 3.13226 -0.00000 -0.00000 -0.00003 -0.00003 3.13223 D84 -0.00857 -0.00000 -0.00003 0.00003 0.00000 -0.00857 D85 0.00264 0.00000 -0.00004 0.00005 0.00001 0.00264 D86 -3.13269 -0.00000 -0.00006 0.00002 -0.00004 -3.13273 D87 3.13767 0.00000 0.00003 -0.00001 0.00002 3.13769 D88 0.00235 -0.00000 0.00002 -0.00004 -0.00003 0.00232 D89 -3.02120 -0.00000 -0.00010 -0.00015 -0.00025 -3.02145 D90 0.12140 -0.00000 -0.00007 -0.00022 -0.00030 0.12110 D91 0.12719 -0.00000 -0.00018 -0.00009 -0.00026 0.12693 D92 -3.01339 -0.00000 -0.00015 -0.00016 -0.00031 -3.01370 D93 3.14145 -0.00000 0.00003 -0.00004 -0.00002 3.14143 D94 0.00161 -0.00000 -0.00001 0.00003 0.00002 0.00163 D95 -0.00039 -0.00000 0.00004 -0.00006 -0.00002 -0.00041 D96 -3.14023 -0.00000 0.00000 0.00001 0.00001 -3.14022 D97 3.14110 0.00000 -0.00005 0.00009 0.00004 3.14114 D98 -0.00226 0.00000 -0.00001 0.00002 0.00000 -0.00226 D99 -0.00124 0.00000 -0.00003 0.00003 0.00001 -0.00123 D100 3.13858 -0.00000 0.00001 -0.00004 -0.00003 3.13856 D101 -3.13476 -0.00000 0.00001 -0.00006 -0.00004 -3.13481 D102 0.01550 -0.00000 0.00001 -0.00009 -0.00007 0.01543 D103 0.00583 0.00000 -0.00002 0.00002 0.00000 0.00583 D104 -3.12709 -0.00000 -0.00002 -0.00001 -0.00003 -3.12712 D105 3.13573 0.00000 -0.00002 0.00006 0.00004 3.13577 D106 -0.00443 0.00000 -0.00002 0.00007 0.00006 -0.00437 D107 -0.00489 -0.00000 0.00001 -0.00001 -0.00000 -0.00489 D108 3.13814 0.00000 0.00001 -0.00000 0.00001 3.13815 D109 -0.00285 -0.00000 0.00001 -0.00002 -0.00001 -0.00286 D110 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D111 3.13019 -0.00000 0.00001 0.00001 0.00002 3.13021 D112 -0.00733 0.00000 0.00000 0.00003 0.00003 -0.00731 D113 0.00099 0.00000 -0.00000 0.00001 0.00001 0.00100 D114 -3.13957 -0.00000 -0.00000 -0.00001 -0.00001 -3.13958 D115 3.14112 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D116 0.00055 -0.00000 -0.00000 -0.00002 -0.00002 0.00053 D117 -0.00114 0.00000 0.00000 0.00002 0.00002 -0.00112 D118 -3.14103 0.00000 -0.00001 0.00005 0.00005 -3.14098 D119 3.13641 0.00000 0.00001 0.00000 0.00001 3.13642 D120 -0.00348 0.00000 0.00000 0.00003 0.00003 -0.00344 D121 0.00207 -0.00000 -0.00001 -0.00001 -0.00002 0.00205 D122 -3.14124 -0.00000 0.00000 -0.00005 -0.00005 -3.14128 D123 -3.14055 0.00000 -0.00001 0.00000 -0.00000 -3.14055 D124 -0.00067 -0.00000 0.00000 -0.00003 -0.00003 -0.00069 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001610 0.000006 NO RMS Displacement 0.000343 0.000004 NO Predicted change in Energy=-3.266984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739642 -1.759389 2.566845 2 9 0 -3.543336 -1.054838 1.754696 3 9 0 -7.013375 -1.082333 -1.381266 4 8 0 -0.862223 0.244332 -1.287272 5 7 0 -2.099014 2.037915 0.691273 6 7 0 1.536919 -1.035482 0.247135 7 7 0 -1.809854 2.731229 -0.433961 8 7 0 -3.459948 3.749816 0.707710 9 7 0 8.612142 1.017806 -1.643374 10 6 0 -1.548952 -0.227393 -0.153808 11 6 0 -0.892880 -1.582405 0.254385 12 6 0 -1.400840 0.801201 0.990487 13 6 0 -3.031274 -0.457772 -0.478525 14 6 0 -0.803390 -2.537019 -0.940025 15 6 0 0.470513 -1.411038 0.874626 16 6 0 -3.957796 -0.859221 0.478651 17 6 0 -3.517255 -0.278708 -1.772447 18 6 0 2.641099 -0.991964 1.073374 19 6 0 -5.295790 -1.076143 0.211169 20 6 0 -4.853201 -0.484275 -2.093808 21 6 0 -3.086721 2.660252 1.351880 22 6 0 2.395874 -1.350242 2.367553 23 6 0 -5.720496 -0.879362 -1.091478 24 6 0 3.935194 -0.570543 0.506071 25 6 0 -2.653333 3.745071 -0.378721 26 6 0 5.119630 -0.638839 1.246987 27 6 0 3.985775 -0.088307 -0.805395 28 6 0 6.322740 -0.231038 0.699222 29 6 0 5.185016 0.321122 -1.362776 30 6 0 6.361206 0.252925 -0.611841 31 6 0 7.606810 0.676022 -1.183657 32 1 0 -1.543582 -2.021401 1.015169 33 1 0 -0.341095 1.025412 1.120861 34 1 0 -1.805747 0.414439 1.924035 35 1 0 -0.139817 -2.123462 -1.698722 36 1 0 -1.788514 -2.697606 -1.382127 37 1 0 -0.408954 -3.503479 -0.618812 38 1 0 -1.035802 1.201682 -1.364118 39 1 0 -2.814081 0.022404 -2.538548 40 1 0 -5.978521 -1.386575 0.991474 41 1 0 -5.223748 -0.343547 -3.101748 42 1 0 -3.491253 2.291592 2.283689 43 1 0 3.081606 -1.390697 3.199882 44 1 0 -2.681537 4.504196 -1.147147 45 1 0 5.108908 -1.021576 2.261191 46 1 0 3.068041 -0.039427 -1.378030 47 1 0 7.236380 -0.288155 1.279492 48 1 0 5.216430 0.695639 -2.379466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415867 0.000000 3 F 8.726698 4.677198 0.000000 4 O 4.629804 4.257908 6.293294 0.000000 5 N 5.098554 3.575200 6.179184 2.942997 0.000000 6 N 2.557488 5.299255 8.704103 3.122213 4.781531 7 N 5.972472 4.704199 6.520527 2.794781 1.352942 8 N 7.172467 4.918112 6.351403 4.797556 2.187011 9 N 9.349599 12.790558 15.768198 9.512553 11.009999 10 C 3.871256 2.881774 5.665465 1.406720 2.479587 11 C 2.836181 3.090983 6.354989 2.390526 3.840879 12 C 3.690961 2.935845 6.377575 2.405909 1.451357 13 C 5.018794 2.367693 4.130635 2.419050 2.909638 14 C 3.909450 4.118942 6.393334 2.803562 5.026908 15 C 1.748537 4.124607 7.823405 3.031541 4.304807 16 C 5.218887 1.355851 3.584081 3.730802 3.448721 17 C 6.256440 3.611620 3.608558 2.749211 3.667161 18 C 2.536717 6.222169 9.962042 4.401630 5.638692 19 C 6.514789 2.335386 2.342218 4.862663 4.488567 20 C 7.391042 4.105152 2.351965 4.136336 4.658720 21 C 5.970797 3.764658 6.074178 4.213096 1.341368 22 C 1.717621 5.978049 10.132097 5.149331 5.873121 23 C 7.476039 3.587691 1.340414 4.990375 4.980345 24 C 3.983929 7.597500 11.121831 5.186068 6.576474 25 C 7.105471 5.327541 6.581709 4.035928 2.089626 26 C 4.709772 8.687796 12.422327 6.556297 7.718980 27 C 4.970100 8.010977 11.058979 4.883230 6.617061 28 C 6.082339 9.956511 13.524241 7.469660 8.722050 29 C 6.287431 9.369953 12.278875 6.048198 7.760386 30 C 6.764276 10.266971 13.463073 7.254944 8.744119 31 C 8.194845 11.659998 14.726869 8.480661 9.978634 32 H 2.772988 2.340973 6.045112 3.301368 4.109922 33 H 3.318731 3.870856 7.431187 2.584718 2.073641 34 H 3.408481 2.281811 6.347025 3.351368 2.059461 35 H 4.370476 4.965078 6.959205 2.509505 5.183396 36 H 4.781862 3.951929 5.468846 3.085776 5.178857 37 H 3.809138 4.631817 7.075426 3.833847 5.939670 38 H 5.231884 4.594193 6.399093 0.975988 2.460557 39 H 6.470609 4.486002 4.493753 2.329097 3.873674 40 H 6.910463 2.573458 2.606411 5.833442 5.183419 41 H 8.348627 5.187945 2.590102 4.760339 5.460983 42 H 5.864392 3.388383 6.100869 4.884140 2.130368 43 H 2.453867 6.789051 11.090114 6.193679 6.699800 44 H 8.045540 6.329791 7.073114 4.634219 3.130761 45 H 4.441652 8.667120 12.657841 7.060349 7.986193 46 H 4.893030 7.386158 10.135216 3.941539 5.941028 47 H 6.784498 10.817388 14.517778 8.512297 9.638786 48 H 7.108782 9.843219 12.398617 6.192462 8.046543 6 7 8 9 10 6 N 0.000000 7 N 5.084574 0.000000 8 N 6.933966 2.250276 0.000000 9 N 7.605840 10.630922 12.598685 0.000000 10 C 3.215021 2.983287 4.495810 10.344910 0.000000 11 C 2.490602 4.463418 5.935311 10.035339 1.559842 12 C 3.543501 2.433383 3.607522 10.355866 1.545754 13 C 4.661407 3.415199 4.392574 11.794208 1.534860 14 C 3.023410 5.387347 7.021155 10.088792 2.551151 15 C 1.293062 4.906205 6.489283 8.861475 2.556742 16 C 5.502414 4.282272 4.641502 12.885246 2.569385 17 C 5.495097 3.710322 4.731117 12.199176 2.548891 18 C 1.379775 5.995433 7.735694 6.860995 4.432502 19 C 6.832925 5.202310 5.187171 14.186421 3.859065 20 C 6.827700 4.728269 5.264711 13.556350 3.840268 21 C 6.021374 2.196510 1.319622 12.187394 3.601433 22 C 2.309340 6.495771 7.940801 7.767701 4.814530 23 C 7.381485 5.363004 5.456779 14.468184 4.325051 24 C 2.456611 6.692603 8.567046 5.386726 5.534351 25 C 6.387769 1.319994 1.353138 11.659686 4.129251 26 C 3.740702 7.886742 9.651957 4.826624 6.826529 27 C 2.828755 6.455778 8.512313 4.830007 5.574685 28 C 4.873971 8.729159 10.561641 3.505529 7.917777 29 C 4.211983 7.456509 9.527763 3.508461 6.863585 30 C 5.066713 8.540483 10.508308 2.591489 7.937953 31 C 6.466838 9.667445 11.640388 1.157086 9.257685 32 H 3.324365 4.975779 6.088836 10.929015 2.141262 33 H 2.921920 2.735789 4.161768 9.370246 2.157132 34 H 4.010945 3.305704 3.916703 11.028277 2.189823 35 H 2.789535 5.287407 7.163071 9.298786 2.822676 36 H 4.059022 5.511055 6.980714 11.047452 2.769135 37 H 3.259954 6.392831 7.979882 10.142580 3.499795 38 H 3.770932 1.950349 4.081904 9.653736 1.941759 39 H 5.273552 3.574282 4.984871 11.504379 2.711077 40 H 7.560367 6.030420 5.727673 15.020351 4.719794 41 H 7.576306 5.312815 5.863325 13.978984 4.712533 42 H 6.363920 3.225834 2.147348 12.788140 4.007394 43 H 3.351261 7.356729 8.684913 7.735945 5.834601 44 H 7.101227 2.100447 2.148374 11.829978 4.965623 45 H 4.100698 8.319655 9.929994 5.628264 7.126714 46 H 2.444917 5.688731 7.830920 5.650240 4.780237 47 H 5.840215 9.689528 11.447427 3.484451 8.901691 48 H 4.840931 7.569497 9.702484 3.489482 7.181638 11 12 13 14 15 11 C 0.000000 12 C 2.545869 0.000000 13 C 2.524814 2.530084 0.000000 14 C 1.531637 3.902248 3.082161 0.000000 15 C 1.507616 2.899894 3.873273 2.486689 0.000000 16 C 3.157055 3.091440 1.391327 3.844206 4.480091 17 C 3.563007 3.644067 1.393728 3.627390 4.918482 18 C 3.675373 4.422622 5.905046 4.278490 2.219587 19 C 4.432131 4.393449 2.446649 4.862208 5.813999 20 C 4.733291 4.804594 2.435008 4.684650 6.165422 21 C 4.900772 2.535521 3.616010 6.121932 5.427438 22 C 3.916029 4.576031 6.192786 4.752242 2.437117 23 C 5.060780 5.081171 2.790227 5.191213 6.517426 24 C 4.939383 5.530786 7.036605 5.330328 3.584170 25 C 5.646416 3.479919 4.220982 6.572824 6.157496 26 C 6.166511 6.682518 8.333512 6.593048 4.727498 27 C 5.211212 5.747351 7.034367 5.380559 4.114506 28 C 7.354538 7.797694 9.430592 7.667229 5.972581 29 C 6.571107 7.010123 8.300361 6.648962 5.498444 30 C 7.532632 7.944647 9.420273 7.695644 6.299097 31 C 8.911408 9.267164 10.721546 9.006357 7.714862 32 H 1.093126 2.826317 2.624744 2.153261 2.109236 33 H 2.802847 1.091021 3.463370 4.141483 2.579850 34 H 2.758341 1.088599 2.834600 4.233044 3.100804 35 H 2.162053 4.168415 3.553017 1.089486 2.739010 36 H 2.173478 4.245143 2.716212 1.091655 3.442586 37 H 2.164991 4.701485 4.021514 1.092155 2.717008 38 H 3.223525 2.416154 2.742257 3.769848 3.755964 39 H 3.750587 3.880446 2.126368 3.626128 4.949048 40 H 5.142509 5.073611 3.421964 5.642357 6.450139 41 H 5.617367 5.715895 3.420715 5.387386 7.026784 42 H 5.086990 2.874624 3.924335 6.397845 5.602723 43 H 4.950681 5.456937 7.195021 5.791898 3.496431 44 H 6.496945 4.463389 5.019014 7.290340 7.000927 45 H 6.353209 6.878519 8.607351 6.891997 4.856846 46 H 4.553509 5.127126 6.179463 4.627936 3.701746 47 H 8.295227 8.710442 10.418451 8.638377 6.870352 48 H 7.032092 7.426707 8.542163 6.982858 6.127881 16 17 18 19 20 16 C 0.000000 17 C 2.366119 0.000000 18 C 6.626970 6.821492 0.000000 19 C 1.381604 2.780975 7.984027 0.000000 20 C 2.749524 1.389347 8.151891 2.420560 0.000000 21 C 3.729341 4.310947 6.798836 4.487967 4.988113 22 C 6.646666 7.297457 1.365063 7.992923 8.555860 23 C 2.360683 2.383018 8.638028 1.384192 1.383097 24 C 7.898314 7.798449 1.474486 9.249522 9.165299 25 C 4.861709 4.345070 7.251145 5.529435 5.066391 26 C 9.112550 9.156553 2.509573 10.475931 10.518659 27 C 8.083526 7.567490 2.480831 9.389178 8.941158 28 C 10.302071 10.145783 3.778025 11.659444 11.522448 29 C 9.400802 8.732534 3.759061 10.690040 10.096974 30 C 10.435892 9.960604 4.269531 11.761349 11.335900 31 C 11.783902 11.180475 5.703916 13.095523 12.546974 32 H 2.732570 3.834471 4.309836 3.952087 4.793962 33 H 4.128534 4.489984 3.600770 5.458303 5.742156 34 H 2.888365 4.132032 4.740890 4.163669 5.122277 35 H 4.573426 3.849109 4.086355 5.597198 5.005899 36 H 3.398226 2.998660 5.344172 4.179560 3.846769 37 H 4.559693 4.625101 4.298142 5.519239 5.571584 38 H 4.022582 2.918201 4.926769 5.081093 4.236442 39 H 3.344973 1.082605 6.620719 3.863500 2.147680 40 H 2.150447 3.863219 8.629037 1.082297 3.405797 41 H 3.832469 2.164108 8.927928 3.393715 1.083075 42 H 3.661071 4.802016 7.060619 4.346646 5.359368 43 H 7.565761 8.336998 2.207956 8.900118 9.581541 44 H 5.747896 4.895467 7.966741 6.310271 5.522422 45 H 9.241695 9.551585 2.738954 10.604872 10.885694 46 H 7.313118 6.601434 2.664393 8.576362 7.965946 47 H 11.237305 11.178331 4.653433 12.602283 12.552912 48 H 9.734107 8.808806 4.626277 10.970750 10.142548 21 22 23 24 25 21 C 0.000000 22 C 6.868370 0.000000 23 C 5.043375 8.835275 0.000000 24 C 7.775648 2.538218 9.791827 0.000000 25 C 2.087974 7.681063 5.594720 7.925659 0.000000 26 C 8.845293 3.029952 11.092097 1.398754 9.070863 27 C 7.888511 3.766678 9.742654 1.398232 7.678190 28 C 9.865266 4.410920 12.192885 2.419286 9.876300 29 C 9.014572 4.948548 10.974742 2.418618 8.609966 30 C 9.945589 5.212561 12.144120 2.795239 9.670126 31 C 11.167709 6.623496 13.418078 4.229642 10.739531 32 H 4.940903 4.218852 4.815477 5.690444 6.035452 33 H 3.203831 3.832619 6.120503 4.605614 3.871917 34 H 2.648004 4.578693 5.108081 5.994932 4.136931 35 H 6.393304 4.854090 5.749827 4.886551 6.519191 36 H 6.153599 5.777940 4.341771 6.391441 6.577449 37 H 7.003259 4.628376 5.943222 5.360886 7.591862 38 H 3.702747 5.675745 5.133365 5.599034 3.171158 39 H 4.708291 7.286811 3.369635 7.427920 4.306848 40 H 4.986903 8.486778 2.159290 9.959079 6.266426 41 H 5.781392 9.433203 2.138935 9.846527 5.544250 42 H 1.080659 6.923023 5.139671 8.154989 3.146925 43 H 7.607466 1.079183 9.805826 2.942428 8.489525 44 H 3.132003 8.509270 6.182319 8.501014 1.080530 45 H 9.030561 2.734939 11.337399 2.159047 9.483800 46 H 7.254086 4.024852 8.833231 2.140998 6.932183 47 H 10.736143 5.073697 13.185282 3.402316 10.808470 48 H 9.312623 5.888578 11.124562 3.401633 8.673822 26 27 28 29 30 26 C 0.000000 27 C 2.408524 0.000000 28 C 1.383409 2.783101 0.000000 29 C 2.781486 1.384372 2.418912 0.000000 30 C 2.406657 2.407608 1.398066 1.397132 0.000000 31 C 3.717924 3.720105 2.452923 2.454206 1.434404 32 H 6.809084 6.133930 8.073676 7.511064 8.384832 33 H 5.710093 4.865454 6.794346 6.099376 6.965618 34 H 7.037659 6.422170 8.245551 7.725452 8.553121 35 H 6.208309 4.686192 7.148149 5.868790 7.006556 36 H 7.672889 6.362662 8.729743 7.598896 8.701547 37 H 6.500201 5.568829 7.600117 6.817152 7.742461 38 H 6.935037 5.214641 7.775487 6.282831 7.495451 39 H 8.815401 7.018128 9.696849 8.090564 9.378232 40 H 11.126246 10.207910 12.358871 11.536173 12.550994 41 H 11.224267 9.494930 12.156537 10.573938 11.864509 42 H 9.154752 8.432811 10.256152 9.615461 10.469537 43 H 2.921067 4.307666 4.254769 5.307778 5.290227 44 H 9.645772 8.103144 10.339658 8.912198 10.006551 45 H 1.084072 3.396524 2.130278 3.865459 3.383330 46 H 3.385119 1.082837 3.865845 2.147513 3.393737 47 H 2.145848 3.866927 1.083842 3.400131 2.153100 48 H 3.865406 2.146341 3.400143 1.083932 2.151977 31 32 33 34 35 31 C 0.000000 32 H 9.789822 0.000000 33 H 8.282637 3.277226 0.000000 34 H 9.915766 2.613060 1.778646 0.000000 35 H 8.253038 3.057152 4.231545 4.726588 0.000000 36 H 9.984632 2.502853 4.713898 4.540466 1.774282 37 H 9.057580 2.480692 4.852002 4.875160 1.772876 38 H 8.660464 4.038206 2.586274 3.467638 3.459962 39 H 10.528909 4.291878 4.529124 4.591849 3.530119 40 H 13.912107 4.480206 6.133106 4.639543 6.470752 41 H 13.013140 5.771293 6.598847 6.125011 5.566232 42 H 11.738806 4.899435 3.588715 2.548329 6.825278 43 H 6.630552 5.153942 4.677049 5.364002 5.908539 44 H 10.977539 6.968068 4.766915 5.188958 7.119722 45 H 4.581303 6.841627 5.932373 7.070239 6.666647 46 H 4.598922 5.560817 4.358961 5.904526 3.838801 47 H 2.670947 8.953309 7.692123 9.092257 8.163724 48 H 2.672875 8.037638 6.576255 8.240762 6.090987 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971316 4.804890 0.000000 39 H 3.128507 4.679945 2.435623 0.000000 40 H 4.990886 6.172065 6.056266 4.945702 0.000000 41 H 4.505499 6.271554 4.790196 2.501521 4.290928 42 H 6.421030 7.176902 4.530302 5.372313 4.624417 43 H 6.813287 5.588406 6.671099 8.347788 9.325394 44 H 7.260762 8.340662 3.696231 4.694681 7.081312 45 H 7.978551 6.700826 7.472831 9.322079 11.165863 46 H 5.536430 4.966444 4.287431 5.995830 9.448261 47 H 9.712795 8.508408 8.811202 10.755726 13.263600 48 H 7.847167 7.237226 6.354322 8.060251 11.875427 41 42 43 44 45 41 H 0.000000 42 H 6.240867 0.000000 43 H 10.477879 7.589541 0.000000 44 H 5.812393 4.161958 9.319884 0.000000 45 H 11.661244 9.216309 2.264364 10.141103 0.000000 46 H 8.474517 7.865504 4.773195 7.331812 4.286454 47 H 13.208070 11.079062 4.708041 11.279198 2.455153 48 H 10.516601 10.005789 6.327669 8.854468 4.949352 46 47 48 46 H 0.000000 47 H 4.949681 0.000000 48 H 2.481688 4.293719 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749037 0.0629341 0.0597529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3082876525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000012 0.000029 0.000011 Rot= 1.000000 -0.000008 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1328 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698482 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006836 -0.000001294 0.000014383 2 9 -0.000001624 -0.000000860 0.000003331 3 9 -0.000001634 0.000000593 -0.000002104 4 8 -0.000015119 0.000006485 0.000005460 5 7 -0.000004974 -0.000007618 -0.000011631 6 7 -0.000009071 0.000000814 -0.000005203 7 7 -0.000001124 0.000002330 0.000010103 8 7 -0.000007448 0.000001216 0.000008208 9 7 0.000007783 -0.000011007 -0.000009260 10 6 0.000004987 0.000004057 -0.000009121 11 6 0.000001966 -0.000004870 0.000006240 12 6 -0.000002436 -0.000001076 -0.000000103 13 6 0.000000607 -0.000002226 0.000021839 14 6 -0.000001247 0.000005990 0.000005796 15 6 0.000000575 0.000002306 -0.000021927 16 6 0.000009360 0.000004510 -0.000015569 17 6 -0.000005074 0.000000812 -0.000004663 18 6 0.000013307 0.000001998 0.000007900 19 6 -0.000008012 -0.000000848 -0.000006490 20 6 0.000010339 0.000003820 -0.000004484 21 6 0.000000618 0.000008755 0.000012271 22 6 -0.000006232 -0.000003330 -0.000007274 23 6 -0.000002486 -0.000004303 0.000013219 24 6 -0.000005963 -0.000000669 -0.000002160 25 6 0.000011170 -0.000004767 -0.000014973 26 6 -0.000008584 -0.000001446 0.000003713 27 6 0.000001855 -0.000003461 0.000010691 28 6 0.000013316 0.000003618 -0.000008655 29 6 -0.000001056 0.000002596 -0.000009172 30 6 0.000000255 -0.000014716 0.000002422 31 6 -0.000009179 0.000025989 0.000015343 32 1 -0.000000545 -0.000001050 -0.000003988 33 1 -0.000001052 0.000001765 0.000001001 34 1 0.000004201 -0.000001818 0.000000008 35 1 0.000000365 -0.000001637 -0.000002826 36 1 -0.000000071 -0.000000217 -0.000001236 37 1 0.000001979 -0.000000329 -0.000001820 38 1 0.000007143 -0.000003644 0.000003856 39 1 -0.000002494 0.000000566 -0.000001653 40 1 0.000001099 -0.000000257 0.000000127 41 1 0.000000048 0.000000883 0.000000564 42 1 0.000001844 -0.000008606 -0.000001077 43 1 -0.000002096 -0.000002290 -0.000000157 44 1 -0.000000766 0.000000745 0.000001991 45 1 0.000001262 0.000001640 -0.000003263 46 1 -0.000001110 0.000001592 -0.000000873 47 1 -0.000002172 -0.000000445 -0.000001689 48 1 0.000000653 -0.000000300 0.000002908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025989 RMS 0.000006747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027423 RMS 0.000003553 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= -1.84D-08 DEPred=-3.27D-08 R= 5.64D-01 Trust test= 5.64D-01 RLast= 1.96D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00185 0.00344 0.00482 0.00667 0.00709 Eigenvalues --- 0.01002 0.01094 0.01260 0.01512 0.01547 Eigenvalues --- 0.01629 0.01704 0.01804 0.01950 0.02030 Eigenvalues --- 0.02116 0.02118 0.02173 0.02180 0.02206 Eigenvalues --- 0.02210 0.02211 0.02220 0.02226 0.02237 Eigenvalues --- 0.02242 0.02265 0.02268 0.02296 0.02304 Eigenvalues --- 0.02316 0.02376 0.02426 0.02528 0.02531 Eigenvalues --- 0.02633 0.02884 0.03878 0.04731 0.04885 Eigenvalues --- 0.05072 0.05480 0.05613 0.05695 0.05850 Eigenvalues --- 0.06134 0.06780 0.08100 0.09381 0.12814 Eigenvalues --- 0.14719 0.15760 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16043 0.16088 0.16306 0.16950 Eigenvalues --- 0.17876 0.18999 0.20126 0.21928 0.22345 Eigenvalues --- 0.22661 0.23173 0.23574 0.23647 0.24108 Eigenvalues --- 0.24359 0.24633 0.24850 0.24927 0.24986 Eigenvalues --- 0.24998 0.25017 0.25148 0.25984 0.26756 Eigenvalues --- 0.27094 0.27778 0.28855 0.29462 0.30284 Eigenvalues --- 0.31457 0.32687 0.33116 0.34477 0.34586 Eigenvalues --- 0.34651 0.34730 0.34763 0.34976 0.35305 Eigenvalues --- 0.35379 0.35483 0.35518 0.35528 0.35621 Eigenvalues --- 0.35685 0.35707 0.35766 0.35925 0.36132 Eigenvalues --- 0.36196 0.40367 0.42146 0.42435 0.42728 Eigenvalues --- 0.43206 0.43339 0.45222 0.45934 0.46804 Eigenvalues --- 0.46875 0.47153 0.47556 0.47978 0.48082 Eigenvalues --- 0.48544 0.49057 0.49525 0.50065 0.52157 Eigenvalues --- 0.52947 0.53557 0.55180 0.56114 0.60929 Eigenvalues --- 0.62905 0.66225 1.29699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.30527526D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78038 0.42875 -0.23861 -0.03165 0.03876 RFO-DIIS coefs: 0.00867 0.00751 0.00849 -0.00230 0.00000 Iteration 1 RMS(Cart)= 0.00013674 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30426 0.00001 -0.00001 0.00005 0.00004 3.30430 R2 3.24583 -0.00001 -0.00002 -0.00001 -0.00002 3.24581 R3 2.56219 0.00000 -0.00001 0.00001 0.00000 2.56219 R4 2.53302 0.00000 0.00002 -0.00002 0.00000 2.53302 R5 2.65832 -0.00001 0.00002 -0.00003 -0.00001 2.65830 R6 1.84435 -0.00001 0.00001 -0.00001 -0.00001 1.84434 R7 2.55669 -0.00000 -0.00000 -0.00001 -0.00001 2.55667 R8 2.74267 -0.00000 0.00002 -0.00003 -0.00001 2.74266 R9 2.53482 0.00000 -0.00001 0.00001 0.00000 2.53482 R10 2.44353 -0.00000 0.00002 -0.00002 0.00000 2.44354 R11 2.60740 0.00001 0.00001 0.00001 0.00002 2.60742 R12 2.49443 -0.00001 -0.00000 -0.00000 -0.00001 2.49442 R13 2.49372 0.00000 0.00002 -0.00001 0.00001 2.49373 R14 2.55706 0.00001 0.00001 0.00002 0.00002 2.55709 R15 2.18658 0.00001 0.00001 0.00000 0.00001 2.18658 R16 2.94767 0.00000 -0.00001 0.00002 0.00001 2.94768 R17 2.92105 -0.00001 0.00002 -0.00004 -0.00001 2.92104 R18 2.90046 -0.00000 0.00002 -0.00003 -0.00001 2.90046 R19 2.89437 -0.00000 0.00001 -0.00002 -0.00002 2.89436 R20 2.84898 -0.00000 0.00000 -0.00001 -0.00001 2.84897 R21 2.06571 -0.00000 -0.00002 0.00001 -0.00001 2.06570 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00001 2.05715 R24 2.62923 -0.00001 0.00001 -0.00003 -0.00002 2.62921 R25 2.63376 0.00001 0.00001 0.00001 0.00002 2.63378 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06387 0.00000 -0.00000 0.00000 0.00000 2.06387 R29 2.61085 0.00001 -0.00000 0.00001 0.00001 2.61086 R30 2.62548 -0.00001 0.00000 -0.00001 -0.00001 2.62547 R31 2.04583 -0.00000 -0.00000 0.00000 -0.00000 2.04583 R32 2.57960 -0.00000 -0.00000 -0.00000 -0.00000 2.57959 R33 2.78638 -0.00000 0.00001 -0.00001 -0.00001 2.78637 R34 2.61574 -0.00001 0.00000 -0.00001 -0.00001 2.61574 R35 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04525 R36 2.61368 0.00001 -0.00000 0.00002 0.00001 2.61369 R37 2.04672 -0.00000 0.00000 -0.00000 0.00000 2.04672 R38 2.04215 0.00000 -0.00001 0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00001 -0.00000 2.03936 R40 2.64326 0.00000 0.00001 -0.00001 0.00001 2.64327 R41 2.64228 -0.00001 0.00002 -0.00002 -0.00001 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61426 0.00001 -0.00000 0.00002 0.00002 2.61428 R44 2.04860 -0.00000 -0.00001 -0.00001 -0.00001 2.04859 R45 2.61608 0.00000 -0.00001 0.00001 -0.00000 2.61608 R46 2.04627 0.00000 -0.00001 0.00001 -0.00000 2.04627 R47 2.64196 -0.00001 0.00001 -0.00002 -0.00001 2.64195 R48 2.04817 -0.00000 -0.00000 -0.00001 -0.00001 2.04816 R49 2.64020 0.00000 0.00001 0.00000 0.00001 2.64020 R50 2.04833 -0.00000 0.00000 -0.00001 -0.00001 2.04833 R51 2.71063 0.00000 -0.00001 0.00001 -0.00001 2.71062 A1 1.55946 -0.00000 0.00001 -0.00002 -0.00001 1.55945 A2 1.88132 0.00000 -0.00002 0.00004 0.00001 1.88133 A3 2.10054 -0.00000 0.00001 -0.00002 -0.00001 2.10054 A4 1.90628 0.00000 0.00001 -0.00001 0.00000 1.90628 A5 2.27579 0.00000 -0.00002 0.00002 0.00001 2.27579 A6 1.95903 -0.00000 -0.00001 -0.00000 -0.00002 1.95901 A7 1.79488 0.00000 -0.00001 0.00002 0.00001 1.79489 A8 1.79306 -0.00000 -0.00002 0.00001 -0.00001 1.79305 A9 1.87217 0.00000 -0.00004 0.00007 0.00003 1.87220 A10 1.90346 -0.00000 0.00002 -0.00002 0.00001 1.90347 A11 1.92979 -0.00000 0.00001 -0.00002 -0.00001 1.92978 A12 1.92200 0.00000 -0.00002 0.00001 -0.00001 1.92199 A13 1.90835 0.00000 0.00002 -0.00002 0.00000 1.90835 A14 1.92734 -0.00000 0.00000 -0.00002 -0.00001 1.92732 A15 1.94113 0.00000 0.00001 0.00000 0.00001 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00001 -0.00001 1.85523 A18 1.91647 -0.00000 0.00001 -0.00001 -0.00001 1.91646 A19 1.90415 -0.00000 -0.00001 -0.00001 -0.00002 1.90413 A20 1.87302 0.00000 -0.00000 0.00003 0.00002 1.87304 A21 1.94799 -0.00001 0.00004 -0.00007 -0.00004 1.94795 A22 1.89313 0.00000 -0.00001 0.00000 -0.00001 1.89313 A23 1.87613 0.00001 -0.00003 0.00006 0.00003 1.87616 A24 1.89471 0.00000 0.00003 -0.00001 0.00002 1.89473 A25 1.94205 0.00000 -0.00001 0.00002 0.00001 1.94206 A26 1.90903 -0.00000 -0.00002 0.00001 -0.00001 1.90902 A27 2.14230 0.00001 -0.00000 0.00003 0.00003 2.14233 A28 2.11050 -0.00001 0.00001 -0.00003 -0.00002 2.11048 A29 2.03037 -0.00000 -0.00000 -0.00001 -0.00001 2.03035 A30 1.91990 0.00000 0.00004 -0.00001 0.00003 1.91993 A31 1.93347 0.00000 -0.00001 0.00000 -0.00000 1.93347 A32 1.92120 -0.00000 -0.00001 0.00000 -0.00001 1.92119 A33 1.90017 -0.00000 -0.00001 0.00001 -0.00000 1.90017 A34 1.89731 -0.00000 -0.00001 -0.00001 -0.00002 1.89730 A35 1.89109 -0.00000 -0.00001 0.00001 -0.00000 1.89109 A36 1.98294 -0.00000 -0.00000 0.00001 0.00001 1.98294 A37 2.11146 -0.00001 -0.00001 -0.00002 -0.00002 2.11143 A38 2.18853 0.00001 0.00001 0.00001 0.00002 2.18855 A39 2.07777 0.00000 0.00001 -0.00001 0.00000 2.07777 A40 2.04383 -0.00001 -0.00001 -0.00000 -0.00001 2.04382 A41 2.16159 0.00000 0.00000 0.00001 0.00001 2.16160 A42 2.13060 0.00000 0.00000 0.00000 0.00001 2.13061 A43 2.05581 0.00000 0.00002 -0.00001 0.00002 2.05583 A44 2.09674 -0.00000 -0.00003 0.00001 -0.00002 2.09672 A45 1.99949 -0.00000 0.00001 -0.00001 0.00000 1.99949 A46 2.07256 -0.00000 0.00003 -0.00003 -0.00000 2.07256 A47 2.21111 0.00000 -0.00003 0.00003 -0.00000 2.21111 A48 2.04544 0.00000 -0.00001 0.00001 -0.00000 2.04544 A49 2.11339 -0.00000 -0.00000 -0.00000 -0.00000 2.11338 A50 2.12436 0.00000 0.00001 -0.00000 0.00000 2.12437 A51 2.06872 0.00000 -0.00001 0.00001 0.00000 2.06872 A52 2.12352 -0.00000 -0.00001 0.00001 -0.00000 2.12352 A53 2.09094 -0.00000 0.00002 -0.00002 -0.00000 2.09094 A54 1.92935 -0.00000 0.00001 -0.00000 0.00000 1.92936 A55 2.14363 -0.00001 -0.00000 -0.00005 -0.00005 2.14359 A56 2.21019 0.00001 -0.00000 0.00005 0.00004 2.21023 A57 1.92383 0.00000 -0.00000 0.00002 0.00002 1.92385 A58 2.11098 -0.00000 -0.00001 -0.00002 -0.00003 2.11095 A59 2.24836 0.00000 0.00001 -0.00000 0.00001 2.24837 A60 2.06903 0.00000 -0.00001 0.00002 0.00001 2.06904 A61 2.08450 -0.00000 -0.00001 0.00000 -0.00000 2.08450 A62 2.12965 -0.00000 0.00001 -0.00002 -0.00001 2.12964 A63 2.12402 0.00000 -0.00003 0.00004 0.00001 2.12402 A64 2.08426 -0.00000 0.00003 -0.00003 -0.00000 2.08425 A65 2.07491 -0.00000 0.00001 -0.00001 -0.00000 2.07491 A66 2.00117 -0.00000 0.00002 -0.00002 -0.00000 2.00117 A67 2.12530 0.00000 -0.00002 0.00002 0.00000 2.12530 A68 2.15671 0.00000 -0.00000 0.00000 0.00000 2.15671 A69 2.10865 0.00000 -0.00000 0.00001 0.00000 2.10865 A70 2.09951 0.00000 0.00001 -0.00000 0.00001 2.09952 A71 2.07500 -0.00000 -0.00001 -0.00000 -0.00001 2.07499 A72 2.10712 0.00000 0.00001 0.00001 0.00001 2.10713 A73 2.07250 -0.00000 0.00003 -0.00003 -0.00000 2.07250 A74 2.10356 -0.00000 -0.00003 0.00002 -0.00001 2.10355 A75 2.09126 -0.00000 -0.00001 0.00000 -0.00001 2.09125 A76 2.10085 0.00000 -0.00001 0.00001 0.00000 2.10085 A77 2.09107 0.00000 0.00003 -0.00002 0.00001 2.09108 A78 2.09259 -0.00000 -0.00002 0.00001 -0.00001 2.09258 A79 2.10011 0.00000 -0.00000 0.00001 0.00001 2.10012 A80 2.09048 -0.00000 0.00003 -0.00002 0.00001 2.09049 A81 2.09182 0.00000 0.00003 -0.00001 0.00002 2.09184 A82 2.09420 -0.00000 -0.00001 0.00000 -0.00001 2.09420 A83 2.09716 0.00000 -0.00002 0.00001 -0.00001 2.09715 A84 3.14033 0.00000 0.00002 0.00006 0.00008 3.14040 A85 3.14064 0.00003 0.00027 0.00027 0.00055 3.14119 D1 0.00639 -0.00000 -0.00004 0.00005 0.00001 0.00639 D2 3.12451 -0.00000 -0.00002 0.00001 -0.00001 3.12450 D3 -0.00483 0.00000 0.00002 -0.00000 0.00001 -0.00482 D4 3.13111 0.00000 0.00001 0.00000 0.00001 3.13112 D5 -2.80026 0.00000 -0.00005 0.00019 0.00014 -2.80013 D6 -0.71903 0.00001 -0.00008 0.00023 0.00014 -0.71889 D7 1.40339 0.00000 -0.00006 0.00019 0.00013 1.40352 D8 3.11036 -0.00000 -0.00002 0.00010 0.00008 3.11044 D9 0.00177 -0.00000 -0.00009 0.00009 0.00000 0.00177 D10 -0.98982 -0.00000 -0.00004 0.00001 -0.00003 -0.98985 D11 1.09680 -0.00000 0.00002 -0.00005 -0.00004 1.09676 D12 -3.12395 -0.00000 -0.00003 -0.00001 -0.00004 -3.12398 D13 2.11085 0.00000 0.00005 0.00002 0.00007 2.11092 D14 -2.08572 0.00000 0.00010 -0.00004 0.00006 -2.08566 D15 -0.02328 0.00000 0.00006 -0.00000 0.00006 -0.02322 D16 -0.00636 0.00000 0.00011 -0.00013 -0.00001 -0.00637 D17 3.14025 -0.00000 0.00007 -0.00012 -0.00005 3.14019 D18 -3.11056 0.00000 0.00003 -0.00014 -0.00010 -3.11066 D19 0.03605 -0.00000 -0.00001 -0.00013 -0.00014 0.03591 D20 -0.00603 0.00000 0.00005 -0.00008 -0.00002 -0.00605 D21 -3.12294 0.00000 0.00004 -0.00004 -0.00000 -3.12294 D22 0.00220 0.00000 -0.00004 0.00007 0.00003 0.00223 D23 -3.13340 -0.00000 -0.00002 0.00003 0.00001 -3.13339 D24 0.00335 0.00000 0.00004 -0.00004 0.00001 0.00336 D25 3.14130 0.00000 0.00004 -0.00005 -0.00000 3.14130 D26 0.00781 -0.00000 -0.00008 0.00010 0.00002 0.00782 D27 -3.13904 0.00000 -0.00003 0.00009 0.00006 -3.13898 D28 -0.00703 -0.00000 0.00002 -0.00004 -0.00001 -0.00705 D29 3.13828 0.00000 0.00002 -0.00002 -0.00000 3.13828 D30 -0.89722 -0.00000 -0.00003 -0.00001 -0.00004 -0.89725 D31 1.26637 -0.00000 -0.00001 -0.00003 -0.00004 1.26633 D32 -2.96777 -0.00000 -0.00002 0.00000 -0.00002 -2.96779 D33 -2.96650 0.00000 -0.00002 -0.00003 -0.00006 -2.96655 D34 -0.80291 -0.00000 -0.00001 -0.00005 -0.00006 -0.80297 D35 1.24613 0.00000 -0.00001 -0.00002 -0.00004 1.24610 D36 1.19605 -0.00000 -0.00003 -0.00000 -0.00003 1.19602 D37 -2.92355 -0.00000 -0.00002 -0.00002 -0.00004 -2.92358 D38 -0.87450 0.00000 -0.00002 0.00001 -0.00001 -0.87452 D39 1.17684 -0.00000 0.00011 -0.00009 0.00002 1.17686 D40 -0.90884 0.00000 0.00008 -0.00004 0.00004 -0.90880 D41 -3.01056 -0.00000 0.00009 -0.00005 0.00004 -3.01051 D42 -3.05637 -0.00000 0.00006 -0.00001 0.00005 -3.05632 D43 1.14114 0.00000 0.00003 0.00004 0.00007 1.14121 D44 -0.96058 0.00000 0.00004 0.00003 0.00007 -0.96051 D45 -0.94708 0.00000 0.00008 -0.00004 0.00004 -0.94704 D46 -3.03276 0.00000 0.00005 0.00001 0.00006 -3.03270 D47 1.14871 0.00000 0.00006 -0.00000 0.00006 1.14877 D48 -3.08334 0.00000 0.00012 -0.00003 0.00010 -3.08325 D49 0.06539 0.00000 0.00006 0.00006 0.00012 0.06552 D50 1.14234 0.00000 0.00016 -0.00009 0.00007 1.14241 D51 -1.99211 0.00000 0.00010 -0.00000 0.00010 -1.99201 D52 -0.97507 -0.00000 0.00016 -0.00007 0.00009 -0.97498 D53 2.17367 -0.00000 0.00010 0.00002 0.00012 2.17379 D54 1.12259 -0.00000 0.00001 -0.00007 -0.00006 1.12253 D55 -0.97908 -0.00000 -0.00000 -0.00007 -0.00007 -0.97915 D56 -3.07027 -0.00000 0.00002 -0.00008 -0.00006 -3.07034 D57 -1.07144 0.00000 -0.00000 -0.00006 -0.00006 -1.07150 D58 3.11007 -0.00000 -0.00001 -0.00006 -0.00008 3.10999 D59 1.01888 -0.00000 0.00001 -0.00007 -0.00007 1.01881 D60 -3.11966 0.00000 0.00000 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0.00003 0.00001 0.00227 D79 0.00169 0.00000 -0.00001 0.00001 -0.00000 0.00169 D80 -3.13965 0.00000 -0.00000 0.00001 0.00000 -3.13965 D81 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D82 -3.14117 0.00000 0.00001 -0.00001 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00001 -0.00001 3.13221 D84 -0.00857 -0.00000 0.00001 -0.00001 -0.00000 -0.00857 D85 0.00264 -0.00000 0.00001 -0.00004 -0.00003 0.00262 D86 -3.13273 -0.00000 0.00002 -0.00004 -0.00002 -3.13275 D87 3.13769 -0.00000 -0.00001 0.00001 -0.00001 3.13768 D88 0.00232 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D89 -3.02145 -0.00000 -0.00001 -0.00008 -0.00010 -3.02155 D90 0.12110 -0.00000 -0.00002 -0.00010 -0.00012 0.12098 D91 0.12693 -0.00000 0.00001 -0.00013 -0.00012 0.12682 D92 -3.01370 -0.00000 0.00001 -0.00014 -0.00014 -3.01384 D93 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D95 -0.00041 -0.00000 -0.00001 0.00001 -0.00001 -0.00042 D96 -3.14022 -0.00000 -0.00001 0.00000 -0.00001 -3.14023 D97 3.14114 -0.00000 0.00001 -0.00000 0.00001 3.14115 D98 -0.00226 0.00000 0.00001 0.00000 0.00001 -0.00225 D99 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D101 -3.13481 -0.00000 -0.00001 -0.00001 -0.00002 -3.13483 D102 0.01543 -0.00000 -0.00002 -0.00002 -0.00003 0.01540 D103 0.00583 -0.00000 -0.00000 0.00000 -0.00000 0.00583 D104 -3.12712 -0.00000 -0.00001 -0.00000 -0.00001 -3.12713 D105 3.13577 0.00000 0.00001 0.00001 0.00002 3.13579 D106 -0.00437 0.00000 0.00001 0.00001 0.00003 -0.00434 D107 -0.00489 0.00000 0.00001 -0.00000 0.00000 -0.00489 D108 3.13815 0.00000 0.00001 0.00000 0.00001 3.13816 D109 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D110 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D111 3.13021 0.00000 0.00001 0.00001 0.00002 3.13022 D112 -0.00731 0.00000 0.00000 0.00001 0.00001 -0.00730 D113 0.00100 -0.00000 -0.00001 0.00000 -0.00000 0.00100 D114 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D115 3.14111 -0.00000 -0.00001 -0.00000 -0.00001 3.14110 D116 0.00053 -0.00000 0.00000 -0.00001 -0.00001 0.00052 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D118 -3.14098 -0.00000 -0.00001 -0.00000 -0.00001 -3.14099 D119 3.13642 0.00000 0.00000 -0.00000 0.00000 3.13642 D120 -0.00344 -0.00000 -0.00001 -0.00000 -0.00001 -0.00345 D121 0.00205 0.00000 0.00001 -0.00000 0.00000 0.00205 D122 -3.14128 0.00000 0.00001 -0.00000 0.00001 -3.14127 D123 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D124 -0.00069 0.00000 0.00001 0.00000 0.00001 -0.00068 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000971 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-1.520795D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739669 -1.759346 2.566833 2 9 0 -3.543437 -1.054679 1.754699 3 9 0 -7.013322 -1.082388 -1.381432 4 8 0 -0.862243 0.244457 -1.287223 5 7 0 -2.099145 2.037874 0.691352 6 7 0 1.536950 -1.035448 0.247093 7 7 0 -1.810004 2.731233 -0.433851 8 7 0 -3.460091 3.749775 0.707886 9 7 0 8.612236 1.017292 -1.643647 10 6 0 -1.548951 -0.227337 -0.153785 11 6 0 -0.892862 -1.582352 0.254383 12 6 0 -1.400884 0.801209 0.990551 13 6 0 -3.031264 -0.457727 -0.478520 14 6 0 -0.803385 -2.536964 -0.940020 15 6 0 0.470540 -1.410983 0.874593 16 6 0 -3.957828 -0.859131 0.478620 17 6 0 -3.517193 -0.278742 -1.772482 18 6 0 2.641129 -0.991931 1.073353 19 6 0 -5.295811 -1.076086 0.211090 20 6 0 -4.853116 -0.484336 -2.093895 21 6 0 -3.086853 2.660173 1.351996 22 6 0 2.395891 -1.350222 2.367524 23 6 0 -5.720461 -0.879384 -1.091583 24 6 0 3.935228 -0.570520 0.506064 25 6 0 -2.653482 3.745068 -0.378567 26 6 0 5.119647 -0.638704 1.247026 27 6 0 3.985843 -0.088424 -0.805449 28 6 0 6.322772 -0.230931 0.699251 29 6 0 5.185085 0.320978 -1.362847 30 6 0 6.361252 0.252891 -0.611860 31 6 0 7.606857 0.675971 -1.183677 32 1 0 -1.543562 -2.021358 1.015159 33 1 0 -0.341157 1.025499 1.120924 34 1 0 -1.805739 0.414384 1.924092 35 1 0 -0.139879 -2.123403 -1.698776 36 1 0 -1.788526 -2.697617 -1.382056 37 1 0 -0.408875 -3.503395 -0.618812 38 1 0 -1.035742 1.201825 -1.363967 39 1 0 -2.814002 0.022330 -2.538582 40 1 0 -5.978570 -1.386481 0.991386 41 1 0 -5.223613 -0.343668 -3.101862 42 1 0 -3.491372 2.291406 2.283766 43 1 0 3.081612 -1.390701 3.199859 44 1 0 -2.681691 4.504224 -1.146962 45 1 0 5.108911 -1.021316 2.261270 46 1 0 3.068126 -0.039621 -1.378117 47 1 0 7.236392 -0.287958 1.279556 48 1 0 5.216519 0.695384 -2.379573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416007 0.000000 3 F 8.726737 4.677199 0.000000 4 O 4.629805 4.257916 6.293263 0.000000 5 N 5.098546 3.574992 6.179126 2.942963 0.000000 6 N 2.557514 5.299394 8.704105 3.122244 4.781617 7 N 5.972456 4.704005 6.520439 2.794736 1.352934 8 N 7.172453 4.917880 6.351417 4.797555 2.187019 9 N 9.349607 12.790708 15.768179 9.512626 11.010335 10 C 3.871252 2.881802 5.665473 1.406712 2.479546 11 C 2.836178 3.091106 6.354989 2.390548 3.840846 12 C 3.690945 2.935775 6.377593 2.405902 1.451354 13 C 5.018796 2.367687 4.130647 2.419031 2.909548 14 C 3.909440 4.119049 6.393274 2.803625 5.026878 15 C 1.748560 4.124749 7.823415 3.031541 4.304820 16 C 5.218956 1.355853 3.584087 3.730784 3.448564 17 C 6.256414 3.611616 3.608557 2.749177 3.667157 18 C 2.536721 6.222300 9.962056 4.401657 5.638780 19 C 6.514859 2.335381 2.342223 4.862643 4.488438 20 C 7.391027 4.105146 2.351969 4.136294 4.658701 21 C 5.970783 3.764408 6.074171 4.213081 1.341371 22 C 1.717608 5.978170 10.132112 5.149331 5.873168 23 C 7.476070 3.587685 1.340415 4.990348 4.980279 24 C 3.983926 7.597627 11.121843 5.186116 6.576603 25 C 7.105451 5.327327 6.581662 4.035899 2.089624 26 C 4.709770 8.687911 12.422342 6.556326 7.719055 27 C 4.970101 8.011121 11.058994 4.883324 6.617298 28 C 6.082347 9.956636 13.524260 7.469706 8.722168 29 C 6.287436 9.370092 12.278880 6.048285 7.760636 30 C 6.764272 10.267094 13.463077 7.255003 8.744304 31 C 8.194838 11.660114 14.726866 8.480718 9.978827 32 H 2.772993 2.341130 6.045129 3.301375 4.109853 33 H 3.318765 3.870841 7.431201 2.584711 2.073633 34 H 3.408419 2.281761 6.347105 3.351359 2.059480 35 H 4.370533 4.965166 6.959069 2.509571 5.183402 36 H 4.781825 3.951986 5.468771 3.085902 5.178839 37 H 3.809093 4.631981 7.075422 3.833890 5.939630 38 H 5.231807 4.594173 6.399172 0.975985 2.460516 39 H 6.470565 4.486010 4.493739 2.329078 3.873746 40 H 6.910557 2.573443 2.606425 5.833423 5.183258 41 H 8.348591 5.187939 2.590105 4.760289 5.460999 42 H 5.864335 3.388053 6.100843 4.884085 2.130342 43 H 2.453837 6.789158 11.090130 6.193677 6.699849 44 H 8.045513 6.329585 7.073063 4.634186 3.130758 45 H 4.441659 8.667229 12.657865 7.060359 7.986198 46 H 4.893035 7.386315 10.135234 3.941670 5.941327 47 H 6.784502 10.817501 14.517793 8.512327 9.638865 48 H 7.108784 9.843361 12.398619 6.192569 8.046850 6 7 8 9 10 6 N 0.000000 7 N 5.084650 0.000000 8 N 6.934054 2.250284 0.000000 9 N 7.605808 10.631288 12.599097 0.000000 10 C 3.215048 2.983240 4.495815 10.344975 0.000000 11 C 2.490611 4.463387 5.935310 10.035315 1.559846 12 C 3.543573 2.433370 3.607530 10.356074 1.545747 13 C 4.661421 3.415104 4.392553 11.794248 1.534856 14 C 3.023401 5.387335 7.021165 10.088694 2.551158 15 C 1.293063 4.906206 6.489305 8.861448 2.556741 16 C 5.502479 4.282110 4.641371 12.885320 2.569394 17 C 5.495057 3.710306 4.731219 12.199154 2.548882 18 C 1.379786 5.995514 7.735776 6.860990 4.432520 19 C 6.832977 5.202161 5.187062 14.186474 3.859076 20 C 6.827656 4.728230 5.264806 13.556302 3.840258 21 C 6.021460 2.196507 1.319628 12.187765 3.601421 22 C 2.309348 6.495808 7.940837 7.767725 4.814525 23 C 7.381492 5.362913 5.456782 14.468184 4.325058 24 C 2.456616 6.692735 8.567171 5.386725 5.534383 25 C 6.387841 1.319991 1.353151 11.660086 4.129228 26 C 3.740721 7.886817 9.652012 4.826643 6.826544 27 C 2.828741 6.456035 8.512572 4.829979 5.574756 28 C 4.873991 8.729282 10.561747 3.505549 7.917809 29 C 4.211969 7.456784 9.528045 3.508428 6.863652 30 C 5.066706 8.540684 10.508507 2.591490 7.937995 31 C 6.466826 9.667658 11.640602 1.157090 9.257725 32 H 3.324379 4.975715 6.088800 10.928992 2.141255 33 H 2.922049 2.735756 4.161734 9.370494 2.157138 34 H 4.010974 3.305708 3.916743 11.028439 2.189822 35 H 2.789589 5.287423 7.163104 9.298737 2.822685 36 H 4.059030 5.511076 6.980749 11.047390 2.769175 37 H 3.259875 6.392805 7.979883 10.142354 3.499798 38 H 3.770895 1.950304 4.081923 9.653794 1.941759 39 H 5.273487 3.574362 4.985061 11.504337 2.711079 40 H 7.560439 6.030241 5.727498 15.020424 4.719805 41 H 7.576230 5.312817 5.863485 13.978888 4.712518 42 H 6.363963 3.225816 2.147374 12.788482 4.007333 43 H 3.351270 7.356771 8.684947 7.736005 5.834591 44 H 7.101288 2.100444 2.148386 11.830392 4.965599 45 H 4.100734 8.319657 9.929960 5.628283 7.126712 46 H 2.444889 5.689061 7.831254 5.650197 4.780337 47 H 5.840236 9.689610 11.447482 3.484499 8.901707 48 H 4.840907 7.569844 9.702848 3.489428 7.181722 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524815 2.530064 0.000000 14 C 1.531629 3.902243 3.082150 0.000000 15 C 1.507612 2.899909 3.873273 2.486672 0.000000 16 C 3.157110 3.091401 1.391317 3.844238 4.480154 17 C 3.562962 3.644092 1.393736 3.627301 4.918434 18 C 3.675377 4.422678 5.905058 4.278489 2.219586 19 C 4.432171 4.393433 2.446652 4.862212 5.814052 20 C 4.733251 4.804616 2.435013 4.684552 6.165380 21 C 4.900752 2.535524 3.615962 6.121911 5.427456 22 C 3.916011 4.576048 6.192780 4.752217 2.437111 23 C 5.060781 5.081182 2.790237 5.191163 6.517434 24 C 4.939393 5.530865 7.036628 5.330339 3.584167 25 C 5.646399 3.479913 4.220924 6.572824 6.157499 26 C 6.166529 6.682549 8.333523 6.593093 4.727506 27 C 5.211221 5.747512 7.034419 5.380535 4.114493 28 C 7.354565 7.797758 9.430618 7.667275 5.972594 29 C 6.571114 7.010285 8.300409 6.648939 5.498432 30 C 7.532640 7.944756 9.420303 7.695649 6.299088 31 C 8.911412 9.267274 10.721573 9.006359 7.714848 32 H 1.093122 2.826278 2.624743 2.153238 2.109248 33 H 2.802884 1.091020 3.463358 4.141531 2.579918 34 H 2.758301 1.088596 2.834613 4.233001 3.100784 35 H 2.162071 4.168449 3.552972 1.089488 2.739048 36 H 2.173468 4.245152 2.716226 1.091654 3.442568 37 H 2.164976 4.701462 4.021530 1.092155 2.716950 38 H 3.223526 2.416108 2.742306 3.769916 3.755903 39 H 3.750525 3.880507 2.126385 3.626012 4.948977 40 H 5.142564 5.073578 3.421962 5.642382 6.450214 41 H 5.617305 5.715928 3.420720 5.387255 7.026716 42 H 5.086910 2.874584 3.924239 6.397751 5.602696 43 H 4.950656 5.456948 7.195009 5.791866 3.496422 44 H 6.496929 4.463379 5.018961 7.290348 7.000924 45 H 6.353239 6.878500 8.607353 6.892075 4.856871 46 H 4.553515 5.127342 6.179534 4.627877 3.701728 47 H 8.295252 8.710473 10.418464 8.638435 6.870366 48 H 7.032094 7.426908 8.542224 6.982810 6.127862 16 17 18 19 20 16 C 0.000000 17 C 2.366109 0.000000 18 C 6.627033 6.821462 0.000000 19 C 1.381608 2.780971 7.984083 0.000000 20 C 2.749517 1.389340 8.151859 2.420558 0.000000 21 C 3.729194 4.311007 6.798918 4.487850 4.988165 22 C 6.646719 7.297416 1.365061 7.992975 8.555824 23 C 2.360683 2.383020 8.638043 1.384188 1.383105 24 C 7.898378 7.798429 1.474482 9.249578 9.165272 25 C 4.861557 4.345117 7.251217 5.529297 5.066419 26 C 9.112606 9.156529 2.509579 10.475984 10.518631 27 C 8.083608 7.567491 2.480822 9.389245 8.941143 28 C 10.302138 10.145771 3.778038 11.659505 11.522428 29 C 9.400878 8.732531 3.759058 10.690100 10.096952 30 C 10.435955 9.960590 4.269525 11.761401 11.335872 31 C 11.783960 11.180459 5.703906 13.095569 12.546942 32 H 2.732641 3.834433 4.309842 3.952144 4.793934 33 H 4.128522 4.489994 3.600877 5.458301 5.742162 34 H 2.888376 4.132089 4.740898 4.163710 5.122346 35 H 4.573420 3.848956 4.086432 5.597151 5.005723 36 H 3.398237 2.998613 5.344178 4.179536 3.846692 37 H 4.559776 4.625039 4.298068 5.519303 5.571523 38 H 4.022593 2.918315 4.926710 5.081130 4.236541 39 H 3.344969 1.082604 6.620668 3.863495 2.147660 40 H 2.150448 3.863215 8.629113 1.082297 3.405799 41 H 3.832461 2.164101 8.927867 3.393714 1.083076 42 H 3.660877 4.802028 7.060664 4.346492 5.359384 43 H 7.565806 8.336957 2.207956 8.900165 9.581505 44 H 5.747749 4.895518 7.966802 6.310134 5.522453 45 H 9.241748 9.551557 2.738971 10.604928 10.885669 46 H 7.313213 6.601449 2.664381 8.576437 7.965939 47 H 11.237361 11.178310 4.653444 12.602336 12.552885 48 H 9.734188 8.808814 4.626269 10.970812 10.142529 21 22 23 24 25 21 C 0.000000 22 C 6.868410 0.000000 23 C 5.043355 8.835286 0.000000 24 C 7.775770 2.538213 9.791844 0.000000 25 C 2.087979 7.681092 5.594668 7.925779 0.000000 26 C 8.845353 3.029954 11.092113 1.398758 9.070919 27 C 7.888750 3.766674 9.742680 1.398229 7.678446 28 C 9.865374 4.410934 12.192909 2.419299 9.876406 29 C 9.014830 4.948553 10.974761 2.418624 8.610246 30 C 9.945775 5.212560 12.144134 2.795238 9.670324 31 C 11.167907 6.623493 13.418086 4.229637 10.739745 32 H 4.940845 4.218839 4.815491 5.690453 6.035402 33 H 3.203810 3.832688 6.120512 4.605735 3.871870 34 H 2.648041 4.578664 5.108149 5.994959 4.136952 35 H 6.393315 4.854146 5.749710 4.886642 6.519211 36 H 6.153585 5.777904 4.341712 6.391471 6.577487 37 H 7.003230 4.628290 5.943223 5.360815 7.591852 38 H 3.702741 5.675656 5.133442 5.598997 3.171149 39 H 4.708425 7.286752 3.369629 7.427883 4.306996 40 H 4.986730 8.486853 2.159289 9.959152 6.266241 41 H 5.781492 9.433142 2.138941 9.846469 5.544337 42 H 1.080657 6.923030 5.139623 8.155074 3.146936 43 H 7.607505 1.079182 9.805835 2.942428 8.489556 44 H 3.132008 8.509289 6.182266 8.501126 1.080530 45 H 9.030543 2.734949 11.337419 2.159050 9.483771 46 H 7.254390 4.024848 8.833264 2.140995 6.932515 47 H 10.736206 5.073709 13.185299 3.402324 10.808528 48 H 9.312948 5.888580 11.124583 3.401635 8.674187 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.383418 2.783104 0.000000 29 C 2.781494 1.384372 2.418922 0.000000 30 C 2.406654 2.407601 1.398062 1.397136 0.000000 31 C 3.717917 3.720095 2.452910 2.454201 1.434400 32 H 6.809101 6.133935 8.073700 7.511068 8.384837 33 H 5.710154 4.865662 6.794437 6.099575 6.965756 34 H 7.037641 6.422276 8.245566 7.725562 8.553179 35 H 6.208438 4.686230 7.148275 5.868823 7.006630 36 H 7.672943 6.362680 8.729808 7.598917 8.701586 37 H 6.500182 5.568699 7.600091 6.817023 7.742374 38 H 6.934958 5.214690 7.775434 6.282879 7.495443 39 H 8.815361 7.018112 9.696821 8.090546 9.378204 40 H 11.126318 10.207991 12.358950 11.536248 12.551062 41 H 11.224210 9.494879 12.156487 10.573878 11.864447 42 H 9.154782 8.433005 10.256232 9.615679 10.469690 43 H 2.921069 4.307673 4.254788 5.307799 5.290239 44 H 9.645817 8.103398 10.339756 8.912481 10.006748 45 H 1.084065 3.396518 2.130274 3.865460 3.383317 46 H 3.385118 1.082837 3.865848 2.147506 3.393729 47 H 2.145854 3.866927 1.083839 3.400141 2.153100 48 H 3.865410 2.146343 3.400149 1.083928 2.151982 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282771 3.277240 0.000000 34 H 9.915827 2.612994 1.778635 0.000000 35 H 8.253105 3.057152 4.231643 4.726587 0.000000 36 H 9.984672 2.502793 4.713956 4.540426 1.774280 37 H 9.057491 2.480687 4.852025 4.875098 1.772868 38 H 8.660458 4.038197 2.586159 3.467607 3.460031 39 H 10.528880 4.291824 4.529160 4.591924 3.529926 40 H 13.912169 4.480282 6.133094 4.639566 6.470729 41 H 13.013072 5.771246 6.598856 6.125089 5.566009 42 H 11.738973 4.899313 3.588673 2.548321 6.825224 43 H 6.630563 5.153919 4.677108 5.363964 5.908594 44 H 10.977755 6.968022 4.766858 5.188975 7.119744 45 H 4.581286 6.841658 5.932376 7.070171 6.666810 46 H 4.598909 5.560820 4.359231 5.904681 3.838784 47 H 2.670940 8.953333 7.692177 9.092240 8.163865 48 H 2.672875 8.037636 6.576490 8.240910 6.090980 36 37 38 39 40 36 H 0.000000 37 H 1.770666 0.000000 38 H 3.971481 4.804927 0.000000 39 H 3.128460 4.679839 2.435804 0.000000 40 H 4.990869 6.172161 6.056284 4.945697 0.000000 41 H 4.505400 6.271453 4.790312 2.501492 4.290932 42 H 6.420926 7.176801 4.530261 5.372390 4.624203 43 H 6.813239 5.588311 6.671004 8.347732 9.325463 44 H 7.260821 8.340660 3.696225 4.694836 7.081126 45 H 7.978625 6.700862 7.472714 9.322035 11.165939 46 H 5.536427 4.966268 4.287553 5.995827 9.448348 47 H 9.712867 8.508404 8.811121 10.755690 13.263672 48 H 7.847175 7.237063 6.354424 8.060245 11.875502 41 42 43 44 45 41 H 0.000000 42 H 6.240934 0.000000 43 H 10.477820 7.589549 0.000000 44 H 5.812491 4.161976 9.319906 0.000000 45 H 11.661194 9.216264 2.264362 10.141062 0.000000 46 H 8.474471 7.865754 4.773203 7.332145 4.286452 47 H 13.208014 11.079101 4.708057 11.279245 2.455147 48 H 10.516543 10.006067 6.327688 8.854847 4.949349 46 47 48 46 H 0.000000 47 H 4.949681 0.000000 48 H 2.481681 4.293725 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749062 0.0629327 0.0597527 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3064995613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000006 -0.000001 -0.000014 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1458 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1637 1442. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698483 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 -0.000000034 0.000003669 2 9 -0.000000268 -0.000001533 0.000003627 3 9 -0.000000655 0.000000699 -0.000000892 4 8 -0.000006347 0.000000113 0.000003941 5 7 -0.000008379 -0.000002399 -0.000003408 6 7 -0.000009483 0.000001391 0.000005755 7 7 0.000002775 0.000005511 0.000007390 8 7 -0.000001684 -0.000008102 0.000001845 9 7 -0.000002515 0.000004149 0.000003997 10 6 0.000003408 0.000001007 -0.000003154 11 6 0.000002871 0.000000509 -0.000001076 12 6 -0.000001499 -0.000000351 -0.000004273 13 6 -0.000001317 -0.000003026 0.000009005 14 6 -0.000001114 0.000001938 0.000001577 15 6 0.000001205 0.000000104 -0.000013698 16 6 0.000006595 0.000001816 -0.000009768 17 6 -0.000002825 0.000000996 -0.000002937 18 6 0.000009354 0.000000181 0.000004429 19 6 -0.000008142 -0.000000299 -0.000006316 20 6 0.000004078 0.000001166 -0.000001475 21 6 0.000003995 0.000008720 0.000008539 22 6 -0.000001612 -0.000001391 -0.000004680 23 6 -0.000000218 -0.000002507 0.000008149 24 6 -0.000000030 -0.000002264 -0.000000639 25 6 0.000005397 -0.000001938 -0.000006218 26 6 -0.000004239 0.000001028 -0.000003343 27 6 0.000001106 -0.000001993 0.000004692 28 6 -0.000000503 0.000002073 -0.000005686 29 6 0.000000789 0.000001557 -0.000000213 30 6 -0.000000925 0.000002087 0.000006643 31 6 0.000005576 -0.000004667 -0.000008791 32 1 -0.000000938 -0.000001498 0.000000173 33 1 0.000000468 0.000001002 0.000000359 34 1 0.000001346 -0.000000358 0.000000483 35 1 0.000000000 0.000000296 -0.000000818 36 1 -0.000000677 -0.000000438 -0.000001900 37 1 0.000001405 -0.000001005 -0.000002255 38 1 0.000002626 -0.000001356 0.000002109 39 1 -0.000000265 0.000001509 0.000000492 40 1 0.000001295 -0.000000334 -0.000000018 41 1 -0.000000059 0.000000842 0.000000917 42 1 -0.000000386 -0.000003955 0.000001490 43 1 0.000000330 -0.000001510 -0.000000557 44 1 -0.000001292 0.000000907 0.000002111 45 1 0.000000352 -0.000000607 0.000001107 46 1 -0.000001473 0.000000806 -0.000000660 47 1 -0.000000292 0.000000063 -0.000000672 48 1 0.000000811 0.000001095 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013698 RMS 0.000003664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008114 RMS 0.000001858 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= -1.16D-08 DEPred=-1.52D-08 R= 7.61D-01 Trust test= 7.61D-01 RLast= 8.14D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00248 0.00338 0.00483 0.00668 0.00714 Eigenvalues --- 0.00965 0.01025 0.01268 0.01437 0.01517 Eigenvalues --- 0.01637 0.01702 0.01807 0.01899 0.02027 Eigenvalues --- 0.02112 0.02121 0.02173 0.02180 0.02205 Eigenvalues --- 0.02210 0.02211 0.02220 0.02226 0.02236 Eigenvalues --- 0.02242 0.02266 0.02271 0.02304 0.02310 Eigenvalues --- 0.02318 0.02425 0.02474 0.02528 0.02546 Eigenvalues --- 0.02864 0.03357 0.03882 0.04856 0.04881 Eigenvalues --- 0.05396 0.05608 0.05693 0.05843 0.06105 Eigenvalues --- 0.06513 0.06790 0.08111 0.09360 0.12721 Eigenvalues --- 0.14725 0.15290 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16012 0.16069 0.16115 0.16285 0.17035 Eigenvalues --- 0.17871 0.18866 0.20009 0.21909 0.22350 Eigenvalues --- 0.22693 0.22925 0.23524 0.24020 0.24065 Eigenvalues --- 0.24392 0.24661 0.24761 0.24970 0.24989 Eigenvalues --- 0.25014 0.25070 0.25432 0.25901 0.26819 Eigenvalues --- 0.27131 0.27789 0.28751 0.29445 0.30488 Eigenvalues --- 0.31465 0.32706 0.33142 0.34490 0.34602 Eigenvalues --- 0.34665 0.34734 0.34830 0.34978 0.35271 Eigenvalues --- 0.35354 0.35515 0.35522 0.35557 0.35624 Eigenvalues --- 0.35686 0.35705 0.35774 0.35950 0.36136 Eigenvalues --- 0.36288 0.40589 0.42143 0.42348 0.42809 Eigenvalues --- 0.42891 0.43290 0.45103 0.45841 0.46484 Eigenvalues --- 0.46874 0.47113 0.47542 0.47985 0.48087 Eigenvalues --- 0.48615 0.48762 0.49421 0.50137 0.52349 Eigenvalues --- 0.52969 0.53382 0.55103 0.56022 0.61037 Eigenvalues --- 0.63020 0.66556 1.30066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.04633825D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26642 -0.26642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011415 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30430 0.00000 0.00001 0.00003 0.00004 3.30434 R2 3.24581 0.00000 -0.00001 -0.00000 -0.00001 3.24580 R3 2.56219 0.00000 0.00000 0.00001 0.00001 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53301 R5 2.65830 -0.00001 -0.00000 -0.00002 -0.00002 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00001 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00001 -0.00001 2.55666 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44354 -0.00001 0.00000 -0.00001 -0.00001 2.44353 R11 2.60742 0.00001 0.00001 0.00002 0.00002 2.60744 R12 2.49442 -0.00000 -0.00000 -0.00001 -0.00001 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55709 0.00000 0.00001 0.00001 0.00002 2.55711 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18659 R16 2.94768 -0.00000 0.00000 0.00001 0.00001 2.94769 R17 2.92104 0.00000 -0.00000 0.00000 -0.00000 2.92104 R18 2.90046 0.00000 -0.00000 0.00001 0.00001 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00001 2.89435 R20 2.84897 -0.00000 -0.00000 -0.00001 -0.00001 2.84897 R21 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R24 2.62921 -0.00000 -0.00000 -0.00001 -0.00002 2.62919 R25 2.63378 0.00000 0.00000 0.00001 0.00002 2.63380 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06387 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61086 0.00001 0.00000 0.00001 0.00001 2.61087 R30 2.62547 -0.00000 -0.00000 -0.00001 -0.00001 2.62546 R31 2.04583 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57959 -0.00000 -0.00000 -0.00001 -0.00001 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00001 2.78636 R34 2.61574 -0.00001 -0.00000 -0.00001 -0.00001 2.61572 R35 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61369 0.00000 0.00000 0.00001 0.00001 2.61370 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00001 0.00001 2.61429 R44 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R45 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R46 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64195 -0.00000 -0.00000 -0.00001 -0.00001 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64021 R50 2.04833 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71062 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88133 0.00000 0.00000 0.00001 0.00001 1.88134 A3 2.10054 -0.00000 -0.00000 -0.00001 -0.00001 2.10053 A4 1.90628 0.00000 0.00000 0.00001 0.00001 1.90628 A5 2.27579 0.00000 0.00000 0.00000 0.00001 2.27580 A6 1.95901 0.00000 -0.00000 0.00001 0.00001 1.95902 A7 1.79489 0.00000 0.00000 0.00001 0.00001 1.79490 A8 1.79305 0.00000 -0.00000 0.00001 0.00001 1.79306 A9 1.87220 -0.00000 0.00001 -0.00001 0.00000 1.87220 A10 1.90347 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A11 1.92978 -0.00000 -0.00000 -0.00000 -0.00001 1.92978 A12 1.92199 0.00000 -0.00000 -0.00001 -0.00001 1.92198 A13 1.90835 -0.00000 0.00000 0.00001 0.00001 1.90836 A14 1.92732 0.00000 -0.00000 0.00001 0.00001 1.92733 A15 1.94114 0.00000 0.00000 0.00001 0.00001 1.94115 A16 1.97065 -0.00000 -0.00000 -0.00001 -0.00001 1.97064 A17 1.85523 0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.91646 0.00000 -0.00000 -0.00000 -0.00000 1.91646 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00001 1.90413 A20 1.87304 0.00000 0.00001 0.00001 0.00001 1.87306 A21 1.94795 0.00000 -0.00001 0.00001 0.00000 1.94795 A22 1.89313 -0.00000 -0.00000 -0.00002 -0.00002 1.89311 A23 1.87616 -0.00000 0.00001 0.00001 0.00002 1.87618 A24 1.89473 0.00000 0.00000 0.00001 0.00001 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 0.00000 1.94206 A26 1.90902 0.00000 -0.00000 -0.00001 -0.00001 1.90901 A27 2.14233 0.00001 0.00001 0.00003 0.00004 2.14237 A28 2.11048 -0.00000 -0.00000 -0.00002 -0.00002 2.11046 A29 2.03035 -0.00000 -0.00000 -0.00001 -0.00002 2.03034 A30 1.91993 -0.00000 0.00001 0.00001 0.00001 1.91995 A31 1.93347 0.00000 -0.00000 0.00001 0.00001 1.93347 A32 1.92119 0.00000 -0.00000 0.00000 0.00000 1.92119 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89730 -0.00000 -0.00000 -0.00001 -0.00002 1.89728 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89108 A36 1.98294 -0.00000 0.00000 -0.00001 -0.00001 1.98293 A37 2.11143 -0.00000 -0.00001 -0.00001 -0.00001 2.11142 A38 2.18855 0.00000 0.00000 0.00002 0.00002 2.18857 A39 2.07777 0.00000 0.00000 0.00000 0.00001 2.07777 A40 2.04382 -0.00000 -0.00000 -0.00001 -0.00002 2.04380 A41 2.16160 0.00000 0.00000 0.00001 0.00001 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00001 2.13061 A43 2.05583 -0.00000 0.00000 -0.00000 0.00000 2.05583 A44 2.09672 -0.00000 -0.00001 -0.00000 -0.00001 2.09671 A45 1.99949 -0.00000 0.00000 -0.00001 -0.00001 1.99949 A46 2.07256 -0.00000 -0.00000 -0.00000 -0.00000 2.07256 A47 2.21111 0.00000 -0.00000 0.00001 0.00001 2.21112 A48 2.04544 0.00000 -0.00000 0.00000 0.00000 2.04544 A49 2.11338 -0.00000 -0.00000 -0.00001 -0.00001 2.11338 A50 2.12437 0.00000 0.00000 0.00000 0.00001 2.12437 A51 2.06872 0.00000 0.00000 0.00000 0.00001 2.06873 A52 2.12352 -0.00000 -0.00000 0.00000 -0.00000 2.12352 A53 2.09094 -0.00000 -0.00000 -0.00001 -0.00001 2.09094 A54 1.92936 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-3.13958 -0.00000 -0.00000 -0.00001 -0.00001 -3.13959 D115 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D116 0.00052 -0.00000 -0.00000 -0.00001 -0.00001 0.00051 D117 -0.00113 0.00000 -0.00000 0.00001 0.00001 -0.00112 D118 -3.14099 0.00000 -0.00000 0.00001 0.00001 -3.14098 D119 3.13642 0.00000 0.00000 0.00001 0.00001 3.13643 D120 -0.00345 0.00000 -0.00000 0.00001 0.00001 -0.00344 D121 0.00205 -0.00000 0.00000 -0.00001 -0.00001 0.00204 D122 -3.14127 -0.00000 0.00000 -0.00001 -0.00001 -3.14128 D123 -3.14055 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D124 -0.00068 -0.00000 0.00000 -0.00001 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000659 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-4.677686D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739649 -1.759346 2.566815 2 9 0 -3.543537 -1.054683 1.754710 3 9 0 -7.013361 -1.082399 -1.381485 4 8 0 -0.862305 0.244435 -1.287225 5 7 0 -2.099102 2.037852 0.691378 6 7 0 1.536924 -1.035427 0.247071 7 7 0 -1.809821 2.731291 -0.433733 8 7 0 -3.459964 3.749813 0.707936 9 7 0 8.612258 1.017369 -1.643536 10 6 0 -1.548982 -0.227366 -0.153786 11 6 0 -0.892882 -1.582388 0.254357 12 6 0 -1.400880 0.801163 0.990559 13 6 0 -3.031304 -0.457746 -0.478499 14 6 0 -0.803400 -2.536989 -0.940050 15 6 0 0.470522 -1.411002 0.874550 16 6 0 -3.957887 -0.859147 0.478611 17 6 0 -3.517226 -0.278752 -1.772472 18 6 0 2.641112 -0.991920 1.073339 19 6 0 -5.295873 -1.076102 0.211064 20 6 0 -4.853138 -0.484349 -2.093905 21 6 0 -3.086764 2.660200 1.352050 22 6 0 2.395867 -1.350238 2.367496 23 6 0 -5.720507 -0.879406 -1.091607 24 6 0 3.935208 -0.570501 0.506056 25 6 0 -2.653282 3.745136 -0.378475 26 6 0 5.119604 -0.638509 1.247069 27 6 0 3.985847 -0.088567 -0.805513 28 6 0 6.322729 -0.230736 0.699280 29 6 0 5.185082 0.320833 -1.362929 30 6 0 6.361228 0.252907 -0.611891 31 6 0 7.606830 0.675974 -1.183727 32 1 0 -1.543577 -2.021410 1.015126 33 1 0 -0.341149 1.025440 1.120929 34 1 0 -1.805720 0.414333 1.924102 35 1 0 -0.139972 -2.123387 -1.698854 36 1 0 -1.788553 -2.697729 -1.382030 37 1 0 -0.408786 -3.503388 -0.618870 38 1 0 -1.035670 1.201832 -1.363876 39 1 0 -2.814034 0.022331 -2.538566 40 1 0 -5.978637 -1.386487 0.991360 41 1 0 -5.223620 -0.343676 -3.101876 42 1 0 -3.491351 2.291351 2.283758 43 1 0 3.081585 -1.390745 3.199832 44 1 0 -2.681424 4.504328 -1.146838 45 1 0 5.108859 -1.020967 2.261369 46 1 0 3.068145 -0.039884 -1.378219 47 1 0 7.236328 -0.287628 1.279627 48 1 0 5.216534 0.695108 -2.379700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416078 0.000000 3 F 8.726769 4.677197 0.000000 4 O 4.629797 4.257943 6.293239 0.000000 5 N 5.098478 3.575030 6.179213 2.942937 0.000000 6 N 2.557522 5.299474 8.704124 3.122245 4.781542 7 N 5.972344 4.704110 6.520683 2.794761 1.352929 8 N 7.172378 4.917916 6.351582 4.797517 2.187014 9 N 9.349609 12.790810 15.768249 9.512715 11.010289 10 C 3.871236 2.881850 5.665489 1.406700 2.479546 11 C 2.836183 3.091198 6.355016 2.390542 3.840845 12 C 3.690888 2.935825 6.377644 2.405890 1.451352 13 C 5.018784 2.367686 4.130660 2.419019 2.909574 14 C 3.909454 4.119140 6.393302 2.803625 5.026884 15 C 1.748580 4.124840 7.823438 3.031530 4.304778 16 C 5.218984 1.355858 3.584093 3.730776 3.448616 17 C 6.256401 3.611617 3.608556 2.749144 3.667191 18 C 2.536726 6.222386 9.962088 4.401678 5.638710 19 C 6.514899 2.335377 2.342225 4.862634 4.488513 20 C 7.391020 4.105139 2.351972 4.136254 4.658756 21 C 5.970719 3.764457 6.074326 4.213065 1.341373 22 C 1.717602 5.978242 10.132136 5.149335 5.873097 23 C 7.476092 3.587679 1.340414 4.990331 4.980361 24 C 3.983928 7.597710 11.121871 5.186146 6.576530 25 C 7.105353 5.327410 6.581901 4.035881 2.089623 26 C 4.709778 8.687975 12.422366 6.556331 7.718900 27 C 4.970101 8.011226 11.059024 4.883392 6.617322 28 C 6.082362 9.956708 13.524283 7.469720 8.722030 29 C 6.287441 9.370192 12.278901 6.048343 7.760649 30 C 6.764280 10.267179 13.463096 7.255038 8.744240 31 C 8.194848 11.660200 14.726879 8.480754 9.978770 32 H 2.773002 2.341235 6.045165 3.301363 4.109869 33 H 3.318696 3.870901 7.431250 2.584720 2.073617 34 H 3.408352 2.281821 6.347175 3.351345 2.059488 35 H 4.370605 4.965227 6.959012 2.509538 5.183368 36 H 4.781814 3.952051 5.468812 3.085977 5.178918 37 H 3.809091 4.632138 7.075534 3.833870 5.939635 38 H 5.231698 4.594218 6.399283 0.975981 2.460465 39 H 6.470545 4.486018 4.493730 2.329041 3.873757 40 H 6.910604 2.573424 2.606437 5.833413 5.183327 41 H 8.348578 5.187932 2.590102 4.760241 5.461050 42 H 5.864267 3.388002 6.100882 4.884022 2.130327 43 H 2.453822 6.789223 11.090152 6.193687 6.699786 44 H 8.045406 6.329678 7.073349 4.634176 3.130757 45 H 4.441677 8.667283 12.657898 7.060351 7.985984 46 H 4.893030 7.386434 10.135266 3.941771 5.941436 47 H 6.784515 10.817558 14.517810 8.512325 9.638680 48 H 7.108787 9.843473 12.398641 6.192649 8.046926 6 7 8 9 10 6 N 0.000000 7 N 5.084521 0.000000 8 N 6.933960 2.250282 0.000000 9 N 7.605835 10.631128 12.598977 0.000000 10 C 3.215038 2.983296 4.495817 10.345024 0.000000 11 C 2.490618 4.463414 5.935319 10.035359 1.559850 12 C 3.543520 2.433358 3.607525 10.356068 1.545746 13 C 4.661425 3.415257 4.392599 11.794313 1.534859 14 C 3.023419 5.387393 7.021187 10.088755 2.551168 15 C 1.293059 4.906135 6.489259 8.861468 2.556730 16 C 5.502512 4.282266 4.641447 12.885394 2.569415 17 C 5.495048 3.710501 4.731283 12.199219 2.548876 18 C 1.379798 5.995362 7.735676 6.860994 4.432524 19 C 6.833013 5.202361 5.187186 14.186553 3.859101 20 C 6.827645 4.728455 5.264919 13.556359 3.840253 21 C 6.021390 2.196511 1.319627 12.187681 3.601438 22 C 2.309349 6.495658 7.940744 7.767719 4.814514 23 C 7.381511 5.363151 5.456929 14.468259 4.325076 24 C 2.456623 6.692562 8.567055 5.386732 5.534390 25 C 6.387716 1.319986 1.353162 11.659909 4.129254 26 C 3.740740 7.886544 9.651788 4.826610 6.826527 27 C 2.828728 6.455972 8.512566 4.830017 5.574796 28 C 4.874008 8.729014 10.561531 3.505495 7.917801 29 C 4.211959 7.456700 9.528022 3.508481 6.863685 30 C 5.066708 8.540501 10.508383 2.591492 7.938007 31 C 6.466826 9.667478 11.640481 1.157091 9.257737 32 H 3.324388 4.975765 6.088835 10.929028 2.141256 33 H 2.921979 2.735671 4.161703 9.370477 2.157146 34 H 4.010924 3.305706 3.916760 11.028417 2.189819 35 H 2.789671 5.287421 7.163062 9.298868 2.822665 36 H 4.059066 5.511259 6.980857 11.047498 2.769237 37 H 3.259827 6.392840 7.979914 10.142308 3.499811 38 H 3.770771 1.950313 4.081889 9.653742 1.941755 39 H 5.273468 3.574525 4.985090 11.504405 2.711066 40 H 7.560481 6.030424 5.727619 15.020500 4.719827 41 H 7.576207 5.313044 5.863600 13.978938 4.712507 42 H 6.363890 3.225810 2.147397 12.788433 4.007288 43 H 3.351272 7.356617 8.684857 7.735992 5.834583 44 H 7.101150 2.100446 2.148395 11.830167 4.965632 45 H 4.100771 8.319323 9.929664 5.628224 7.126684 46 H 2.444854 5.689114 7.831350 5.650254 4.780403 47 H 5.840255 9.689287 11.447201 3.484406 8.901684 48 H 4.840889 7.569841 9.702903 3.489517 7.181773 11 12 13 14 15 11 C 0.000000 12 C 2.545854 0.000000 13 C 2.524827 2.530072 0.000000 14 C 1.531626 3.902242 3.082181 0.000000 15 C 1.507608 2.899876 3.873271 2.486664 0.000000 16 C 3.157154 3.091440 1.391308 3.844287 4.480192 17 C 3.562960 3.644102 1.393745 3.627314 4.918420 18 C 3.675391 4.422635 5.905070 4.278509 2.219597 19 C 4.432215 4.393485 2.446658 4.862260 5.814093 20 C 4.733249 4.804637 2.435019 4.684558 6.165368 21 C 4.900776 2.535528 3.616016 6.121948 5.427429 22 C 3.916009 4.576000 6.192772 4.752216 2.437116 23 C 5.060807 5.081230 2.790252 5.191193 6.517454 24 C 4.939405 5.530827 7.036644 5.330357 3.584171 25 C 5.646415 3.479905 4.221033 6.572862 6.157433 26 C 6.166552 6.682452 8.333521 6.593155 4.727524 27 C 5.211220 5.747549 7.034461 5.380498 4.114482 28 C 7.354588 7.797680 9.430623 7.667328 5.972611 29 C 6.571112 7.010315 8.300446 6.648901 5.498422 30 C 7.532649 7.944731 9.420323 7.695655 6.299089 31 C 8.911419 9.267256 10.721594 9.006358 7.714848 32 H 1.093121 2.826284 2.624746 2.153230 2.109254 33 H 2.802878 1.091021 3.463372 4.141522 2.579876 34 H 2.758300 1.088593 2.834620 4.233003 3.100755 35 H 2.162079 4.168432 3.552946 1.089489 2.739088 36 H 2.173471 4.245199 2.716307 1.091655 3.442563 37 H 2.164975 4.701455 4.021598 1.092157 2.716904 38 H 3.223499 2.416046 2.742380 3.769927 3.755804 39 H 3.750516 3.880503 2.126395 3.626019 4.948951 40 H 5.142612 5.073625 3.421961 5.642435 6.450263 41 H 5.617294 5.715944 3.420726 5.387249 7.026692 42 H 5.086882 2.874559 3.924187 6.397725 5.602653 43 H 4.950650 5.456908 7.195000 5.791857 3.496426 44 H 6.496948 4.463371 5.019090 7.290396 7.000850 45 H 6.353281 6.878359 8.607343 6.892185 4.856909 46 H 4.553500 5.127442 6.179595 4.627784 3.701700 47 H 8.295278 8.710361 10.418456 8.638508 6.870385 48 H 7.032084 7.426982 8.542276 6.982739 6.127845 16 17 18 19 20 16 C 0.000000 17 C 2.366097 0.000000 18 C 6.627075 6.821465 0.000000 19 C 1.381614 2.780965 7.984131 0.000000 20 C 2.749506 1.389334 8.151861 2.420551 0.000000 21 C 3.729284 4.311076 6.798841 4.487980 4.988273 22 C 6.646748 7.297403 1.365057 7.993011 8.555813 23 C 2.360683 2.383024 8.638074 1.384181 1.383112 24 C 7.898419 7.798435 1.474479 9.249622 9.165273 25 C 4.861688 4.345262 7.251074 5.529483 5.066617 26 C 9.112631 9.156522 2.509582 10.476018 10.518623 27 C 8.083667 7.567515 2.480815 9.389301 8.941154 28 C 10.302168 10.145767 3.778045 11.659542 11.522422 29 C 9.400931 8.732548 3.759056 10.690150 10.096954 30 C 10.435995 9.960596 4.269527 11.761443 11.335868 31 C 11.784000 11.180463 5.703909 13.095609 12.546935 32 H 2.732690 3.834429 4.309856 3.952195 4.793935 33 H 4.128563 4.490006 3.600818 5.458353 5.742182 34 H 2.888428 4.132103 4.740851 4.163780 5.122378 35 H 4.573416 3.848888 4.086527 5.597134 5.005640 36 H 3.398291 2.998701 5.344207 4.179584 3.846751 37 H 4.559890 4.625092 4.298013 5.519433 5.571587 38 H 4.022654 2.918425 4.926590 5.081216 4.236651 39 H 3.344960 1.082604 6.620663 3.863489 2.147648 40 H 2.150449 3.863209 8.629165 1.082297 3.405798 41 H 3.832450 2.164095 8.927858 3.393706 1.083075 42 H 3.660854 4.801990 7.060601 4.346504 5.359376 43 H 7.565832 8.336945 2.207952 8.900199 9.581494 44 H 5.747895 4.895696 7.966638 6.310344 5.522697 45 H 9.241769 9.551550 2.738984 10.604963 10.885667 46 H 7.313285 6.601486 2.664370 8.576501 7.965957 47 H 11.237380 11.178297 4.653449 12.602364 12.552872 48 H 9.734251 8.808842 4.626266 10.970868 10.142538 21 22 23 24 25 21 C 0.000000 22 C 6.868333 0.000000 23 C 5.043498 8.835304 0.000000 24 C 7.775682 2.538212 9.791873 0.000000 25 C 2.087992 7.680957 5.594892 7.925612 0.000000 26 C 8.845167 3.029960 11.092134 1.398756 9.070639 27 C 7.888766 3.766675 9.742719 1.398227 7.678390 28 C 9.865201 4.410949 12.192932 2.419304 9.876128 29 C 9.014832 4.948563 10.974791 2.418629 8.610165 30 C 9.945687 5.212572 12.144158 2.795242 9.670136 31 C 11.167824 6.623508 13.418107 4.229643 10.739557 32 H 4.940892 4.218839 4.815520 5.690464 6.035447 33 H 3.203788 3.832628 6.120559 4.605684 3.871811 34 H 2.648063 4.578608 5.108210 5.994915 4.136964 35 H 6.393302 4.854219 5.749661 4.886735 6.519178 36 H 6.153695 5.777893 4.341763 6.391511 6.577643 37 H 7.003279 4.628231 5.943328 5.360743 7.591881 38 H 3.702713 5.675530 5.133554 5.598878 3.171133 39 H 4.708464 7.286732 3.369629 7.427883 4.307100 40 H 4.986853 8.486895 2.159286 9.959201 6.266418 41 H 5.781599 9.433121 2.138944 9.846458 5.544541 42 H 1.080657 6.922970 5.139643 8.155011 3.146957 43 H 7.607430 1.079181 9.805852 2.942432 8.489420 44 H 3.132020 8.509134 6.182529 8.500927 1.080530 45 H 9.030288 2.734960 11.337444 2.159051 9.483425 46 H 7.254498 4.024844 8.833309 2.140992 6.932575 47 H 10.735976 5.073722 13.185314 3.402326 10.808186 48 H 9.313018 5.888588 11.124618 3.401639 8.674190 26 27 28 29 30 26 C 0.000000 27 C 2.408513 0.000000 28 C 1.383424 2.783098 0.000000 29 C 2.781496 1.384372 2.418921 0.000000 30 C 2.406655 2.407599 1.398057 1.397137 0.000000 31 C 3.717920 3.720093 2.452907 2.454201 1.434401 32 H 6.809126 6.133933 8.073726 7.511065 8.384846 33 H 5.710032 4.865705 6.794339 6.099611 6.965726 34 H 7.037540 6.422301 8.245483 7.725583 8.553149 35 H 6.208580 4.686249 7.148404 5.868838 7.006702 36 H 7.673016 6.362687 8.729880 7.598925 8.701626 37 H 6.500181 5.568540 7.600070 6.816865 7.742279 38 H 6.934788 5.214645 7.775275 6.282826 7.495334 39 H 8.815348 7.018130 9.696811 8.090555 9.378202 40 H 11.126357 10.208050 12.358992 11.536301 12.551108 41 H 11.224194 9.494874 12.156468 10.573863 11.864427 42 H 9.154635 8.433036 10.256104 9.615704 10.469640 43 H 2.921072 4.307685 4.254809 5.307824 5.290263 44 H 9.645496 8.103313 10.339427 8.912364 10.006513 45 H 1.084063 3.396512 2.130274 3.865459 3.383313 46 H 3.385111 1.082838 3.865843 2.147503 3.393727 47 H 2.145856 3.866919 1.083837 3.400139 2.153095 48 H 3.865409 2.146346 3.400143 1.083925 2.151979 31 32 33 34 35 31 C 0.000000 32 H 9.789831 0.000000 33 H 8.282750 3.277243 0.000000 34 H 9.915804 2.613006 1.778625 0.000000 35 H 8.253165 3.057155 4.231638 4.726579 0.000000 36 H 9.984710 2.502754 4.713997 4.540455 1.774279 37 H 9.057386 2.480717 4.851985 4.875107 1.772859 38 H 8.660357 4.038181 2.586064 3.467554 3.459994 39 H 10.528877 4.291813 4.529160 4.591924 3.529848 40 H 13.912213 4.480340 6.133143 4.639633 6.470725 41 H 13.013048 5.771240 6.598869 6.125117 5.565906 42 H 11.738932 4.899301 3.588659 2.548313 6.825163 43 H 6.630593 5.153912 4.677061 5.363912 5.908665 44 H 10.977514 6.968072 4.766792 5.188987 7.119712 45 H 4.581283 6.841704 5.932198 7.070024 6.667002 46 H 4.598907 5.560803 4.359351 5.904761 3.838725 47 H 2.670939 8.953362 7.692041 9.092125 8.164016 48 H 2.672870 8.037625 6.576577 8.240971 6.090946 36 37 38 39 40 36 H 0.000000 37 H 1.770666 0.000000 38 H 3.971617 4.804905 0.000000 39 H 3.128564 4.679866 2.435919 0.000000 40 H 4.990906 6.172306 6.056357 4.945691 0.000000 41 H 4.505454 6.271501 4.790424 2.501476 4.290930 42 H 6.420938 7.176800 4.530194 5.372339 4.624216 43 H 6.813216 5.588241 6.670882 8.347714 9.325502 44 H 7.261003 8.340693 3.696227 4.694975 7.081328 45 H 7.978733 6.700940 7.472514 9.322021 11.165980 46 H 5.536396 4.966037 4.287582 5.995858 9.448413 47 H 9.712954 8.508417 8.810933 10.755671 13.263706 48 H 7.847161 7.236858 6.354425 8.060266 11.875561 41 42 43 44 45 41 H 0.000000 42 H 6.240928 0.000000 43 H 10.477800 7.589499 0.000000 44 H 5.812751 4.161999 9.319747 0.000000 45 H 11.661185 9.216049 2.264352 10.140674 0.000000 46 H 8.474470 7.865858 4.773213 7.332185 4.286448 47 H 13.207990 11.078922 4.708072 11.278846 2.455143 48 H 10.516531 10.006153 6.327714 8.854820 4.949346 46 47 48 46 H 0.000000 47 H 4.949674 0.000000 48 H 2.481683 4.293718 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749029 0.0629326 0.0597529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3009559685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000008 0.000006 0.000002 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2489 1016. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1637 1442. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698483 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001655 -0.000003594 -0.000003818 2 9 0.000002055 -0.000001462 0.000000635 3 9 -0.000001043 0.000000040 -0.000000413 4 8 -0.000000781 0.000000880 -0.000001403 5 7 0.000003002 0.000006128 0.000009449 6 7 -0.000003138 -0.000002599 0.000006073 7 7 -0.000002988 -0.000004411 -0.000003557 8 7 0.000006268 -0.000001295 0.000003523 9 7 -0.000007179 -0.000000486 -0.000000884 10 6 0.000000395 -0.000001212 0.000003379 11 6 0.000001292 0.000003551 -0.000003042 12 6 0.000000956 0.000000609 -0.000002943 13 6 -0.000001147 -0.000001245 -0.000001418 14 6 -0.000000613 -0.000000340 -0.000001311 15 6 0.000002749 0.000002385 -0.000000977 16 6 0.000003157 0.000000207 -0.000000481 17 6 0.000000021 0.000000468 -0.000000750 18 6 0.000001489 0.000000173 -0.000000406 19 6 -0.000004910 -0.000000383 -0.000003885 20 6 -0.000001620 -0.000000150 0.000000317 21 6 -0.000006160 -0.000004423 -0.000008197 22 6 0.000000456 0.000000675 -0.000000926 23 6 0.000003130 0.000000503 0.000002557 24 6 0.000001921 -0.000001354 -0.000000543 25 6 -0.000000081 0.000000158 0.000005436 26 6 0.000000405 0.000002774 -0.000005064 27 6 -0.000000617 0.000000211 -0.000000772 28 6 -0.000005635 -0.000001096 -0.000001507 29 6 0.000000935 -0.000001015 0.000004820 30 6 -0.000002671 0.000001226 -0.000004381 31 6 0.000011899 0.000003032 0.000002982 32 1 -0.000000514 -0.000001808 0.000002164 33 1 0.000000617 -0.000000956 -0.000000393 34 1 -0.000001350 -0.000000450 0.000001536 35 1 -0.000000239 0.000001437 0.000000265 36 1 -0.000001000 0.000000231 -0.000001627 37 1 0.000000246 -0.000000566 -0.000001682 38 1 0.000001082 0.000001266 -0.000000115 39 1 0.000000914 0.000001382 0.000001125 40 1 0.000001215 -0.000000543 0.000000128 41 1 0.000000024 0.000000941 0.000000625 42 1 -0.000001413 0.000000490 0.000002228 43 1 0.000001139 -0.000000991 -0.000000732 44 1 -0.000001031 0.000000930 0.000002611 45 1 0.000000204 -0.000001284 0.000002291 46 1 -0.000000825 0.000000593 -0.000000263 47 1 0.000000972 -0.000000141 0.000000037 48 1 0.000000069 0.000001514 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011899 RMS 0.000002669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008182 RMS 0.000001442 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= -2.83D-09 DEPred=-4.68D-09 R= 6.05D-01 Trust test= 6.05D-01 RLast= 7.19D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00248 0.00324 0.00490 0.00669 0.00701 Eigenvalues --- 0.00719 0.01010 0.01267 0.01408 0.01514 Eigenvalues --- 0.01688 0.01802 0.01829 0.02001 0.02083 Eigenvalues --- 0.02110 0.02121 0.02173 0.02180 0.02208 Eigenvalues --- 0.02209 0.02211 0.02224 0.02229 0.02237 Eigenvalues --- 0.02242 0.02266 0.02273 0.02304 0.02310 Eigenvalues --- 0.02317 0.02424 0.02474 0.02529 0.02614 Eigenvalues --- 0.02855 0.03858 0.04670 0.04868 0.04981 Eigenvalues --- 0.05578 0.05612 0.05690 0.05837 0.06142 Eigenvalues --- 0.06502 0.06883 0.08114 0.09364 0.12803 Eigenvalues --- 0.14680 0.15374 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16046 0.16083 0.16192 0.16451 0.17040 Eigenvalues --- 0.17867 0.18904 0.20407 0.21932 0.22313 Eigenvalues --- 0.22774 0.22956 0.23462 0.24026 0.24152 Eigenvalues --- 0.24286 0.24659 0.24737 0.24989 0.25008 Eigenvalues --- 0.25033 0.25075 0.25523 0.26029 0.26847 Eigenvalues --- 0.27724 0.27945 0.28834 0.29427 0.30707 Eigenvalues --- 0.31450 0.32921 0.33104 0.34522 0.34598 Eigenvalues --- 0.34665 0.34735 0.34833 0.34978 0.35271 Eigenvalues --- 0.35417 0.35513 0.35521 0.35615 0.35663 Eigenvalues --- 0.35696 0.35720 0.35774 0.35966 0.36131 Eigenvalues --- 0.36310 0.40654 0.42146 0.42473 0.42602 Eigenvalues --- 0.43018 0.43363 0.45033 0.45867 0.46274 Eigenvalues --- 0.46829 0.47101 0.47537 0.47994 0.48054 Eigenvalues --- 0.48439 0.48859 0.49387 0.50121 0.52568 Eigenvalues --- 0.53013 0.53317 0.55358 0.56099 0.61042 Eigenvalues --- 0.63055 0.66508 1.30638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.31407023D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29137 -0.29137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012315 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30434 -0.00000 0.00001 0.00000 0.00001 3.30435 R2 3.24580 0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00001 2.56221 R4 2.53301 0.00000 -0.00000 -0.00000 -0.00000 2.53301 R5 2.65828 0.00000 -0.00001 -0.00000 -0.00001 2.65827 R6 1.84434 0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55666 0.00000 -0.00000 -0.00000 -0.00000 2.55666 R8 2.74266 0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44353 -0.00001 -0.00000 -0.00001 -0.00001 2.44352 R11 2.60744 -0.00000 0.00001 0.00000 0.00001 2.60745 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00001 -0.00001 2.49373 R14 2.55711 -0.00000 0.00001 -0.00000 0.00000 2.55711 R15 2.18659 -0.00001 0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 -0.00000 0.00000 -0.00000 0.00000 2.94769 R17 2.92104 -0.00000 -0.00000 0.00000 0.00000 2.92104 R18 2.90046 -0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89435 0.00000 -0.00000 0.00000 -0.00000 2.89435 R20 2.84897 0.00000 -0.00000 -0.00000 -0.00000 2.84896 R21 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R24 2.62919 -0.00000 -0.00000 -0.00001 -0.00001 2.62918 R25 2.63380 -0.00000 0.00000 0.00000 0.00001 2.63380 R26 2.05884 -0.00000 0.00000 -0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61087 0.00000 0.00000 0.00000 0.00001 2.61088 R30 2.62546 0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78636 0.00000 -0.00000 -0.00000 -0.00000 2.78636 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00001 2.61571 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00001 2.61371 R37 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04190 R43 2.61429 -0.00000 0.00000 -0.00000 0.00000 2.61429 R44 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R49 2.64021 -0.00000 0.00000 -0.00000 -0.00000 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D114 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D115 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D116 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D117 -0.00112 -0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13643 0.00000 0.00000 0.00000 0.00001 3.13644 D120 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00343 D121 0.00204 0.00000 -0.00000 -0.00000 -0.00000 0.00204 D122 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D124 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000697 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.477631D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759395 2.566833 2 9 0 -3.543564 -1.054828 1.754668 3 9 0 -7.013336 -1.082453 -1.381591 4 8 0 -0.862295 0.244439 -1.287168 5 7 0 -2.099094 2.037862 0.691417 6 7 0 1.536907 -1.035427 0.247099 7 7 0 -1.809649 2.731351 -0.433619 8 7 0 -3.459864 3.749892 0.707929 9 7 0 8.612082 1.017433 -1.643855 10 6 0 -1.548994 -0.227369 -0.153750 11 6 0 -0.892898 -1.582394 0.254393 12 6 0 -1.400930 0.801145 0.990614 13 6 0 -3.031307 -0.457762 -0.478498 14 6 0 -0.803436 -2.536995 -0.940015 15 6 0 0.470510 -1.411011 0.874572 16 6 0 -3.957896 -0.859236 0.478568 17 6 0 -3.517213 -0.278702 -1.772471 18 6 0 2.641107 -0.991923 1.073357 19 6 0 -5.295877 -1.076206 0.210989 20 6 0 -4.853112 -0.484315 -2.093936 21 6 0 -3.086822 2.660204 1.352000 22 6 0 2.395865 -1.350244 2.367512 23 6 0 -5.720492 -0.879449 -1.091675 24 6 0 3.935195 -0.570502 0.506061 25 6 0 -2.653047 3.745249 -0.378385 26 6 0 5.119576 -0.638369 1.247106 27 6 0 3.985840 -0.088697 -0.805555 28 6 0 6.322695 -0.230599 0.699298 29 6 0 5.185068 0.320702 -1.362989 30 6 0 6.361204 0.252907 -0.611921 31 6 0 7.606803 0.675972 -1.183772 32 1 0 -1.543589 -2.021413 1.015170 33 1 0 -0.341200 1.025391 1.121052 34 1 0 -1.805836 0.414314 1.924129 35 1 0 -0.140043 -2.123378 -1.698841 36 1 0 -1.788599 -2.697762 -1.381964 37 1 0 -0.408783 -3.503387 -0.618852 38 1 0 -1.035570 1.201855 -1.363776 39 1 0 -2.814015 0.022449 -2.538532 40 1 0 -5.978641 -1.386647 0.991261 41 1 0 -5.223582 -0.343590 -3.101904 42 1 0 -3.491547 2.291298 2.283626 43 1 0 3.081590 -1.390762 3.199843 44 1 0 -2.681055 4.504501 -1.146692 45 1 0 5.108830 -1.020707 2.261452 46 1 0 3.068147 -0.040112 -1.378285 47 1 0 7.236281 -0.287383 1.279674 48 1 0 5.216527 0.694874 -2.379797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416108 0.000000 3 F 8.726810 4.677200 0.000000 4 O 4.629786 4.257941 6.293240 0.000000 5 N 5.098515 3.575155 6.179281 2.942930 0.000000 6 N 2.557519 5.299465 8.704108 3.122210 4.781530 7 N 5.972309 4.704276 6.520899 2.794773 1.352927 8 N 7.172429 4.918130 6.351758 4.797497 2.187010 9 N 9.349639 12.790776 15.768069 9.512548 11.010180 10 C 3.871253 2.881850 5.665492 1.406696 2.479554 11 C 2.836185 3.091145 6.355010 2.390536 3.840853 12 C 3.690927 2.935864 6.377649 2.405896 1.451351 13 C 5.018810 2.367683 4.130663 2.419018 2.909615 14 C 3.909447 4.119033 6.393242 2.803633 5.026890 15 C 1.748587 4.124831 7.823438 3.031502 4.304781 16 C 5.219017 1.355861 3.584095 3.730773 3.448714 17 C 6.256433 3.611616 3.608556 2.749143 3.667189 18 C 2.536729 6.222403 9.962090 4.401646 5.638704 19 C 6.514938 2.335381 2.342225 4.862636 4.488614 20 C 7.391053 4.105137 2.351972 4.136252 4.658775 21 C 5.970813 3.764601 6.074333 4.213033 1.341374 22 C 1.717603 5.978267 10.132155 5.149301 5.873093 23 C 7.476130 3.587679 1.340413 4.990334 4.980427 24 C 3.983931 7.597725 11.121855 5.186106 6.576515 25 C 7.105339 5.327633 6.582192 4.035882 2.089619 26 C 4.709784 8.687983 12.422352 6.556269 7.718821 27 C 4.970104 8.011247 11.058990 4.883374 6.617371 28 C 6.082369 9.956717 13.524255 7.469657 8.721955 29 C 6.287446 9.370213 12.278855 6.048319 7.760686 30 C 6.764290 10.267197 13.463057 7.254995 8.744220 31 C 8.194861 11.660222 14.726835 8.480715 9.978753 32 H 2.772999 2.341163 6.045184 3.301364 4.109880 33 H 3.318670 3.870906 7.431261 2.584753 2.073613 34 H 3.408462 2.281841 6.347138 3.351350 2.059487 35 H 4.370621 4.965126 6.958903 2.509518 5.183351 36 H 4.781800 3.951910 5.468739 3.086029 5.178943 37 H 3.809070 4.632050 7.075508 3.833865 5.939646 38 H 5.231646 4.594273 6.399380 0.975980 2.460449 39 H 6.470572 4.486015 4.493731 2.329035 3.873703 40 H 6.910636 2.573420 2.606446 5.833411 5.183441 41 H 8.348611 5.187929 2.590099 4.760239 5.461046 42 H 5.864419 3.388077 6.100739 4.883970 2.130325 43 H 2.453822 6.789260 11.090181 6.193655 6.699787 44 H 8.045367 6.329925 7.073747 4.634193 3.130755 45 H 4.441687 8.667290 12.657902 7.060285 7.985864 46 H 4.893031 7.386458 10.135226 3.941782 5.941550 47 H 6.784521 10.817563 14.517785 8.512253 9.638571 48 H 7.108793 9.843497 12.398583 6.192640 8.047004 6 7 8 9 10 6 N 0.000000 7 N 5.084430 0.000000 8 N 6.933928 2.250281 0.000000 9 N 7.605790 10.630835 12.598774 0.000000 10 C 3.215031 2.983336 4.495834 10.344922 0.000000 11 C 2.490618 4.463428 5.935342 10.035293 1.559851 12 C 3.543543 2.433349 3.607524 10.356043 1.545747 13 C 4.661413 3.415392 4.392678 11.794184 1.534859 14 C 3.023433 5.387428 7.021203 10.088674 2.551165 15 C 1.293054 4.906084 6.489263 8.861434 2.556727 16 C 5.502498 4.282449 4.641627 12.885298 2.569414 17 C 5.495036 3.710623 4.731305 12.199030 2.548878 18 C 1.379802 5.995246 7.735645 6.860999 4.432525 19 C 6.833001 5.202577 5.187400 14.186441 3.859105 20 C 6.827629 4.728618 5.264988 13.556153 3.840252 21 C 6.021409 2.196512 1.319624 12.187625 3.601427 22 C 2.309345 6.495545 7.940729 7.767774 4.814512 23 C 7.381497 5.363359 5.457089 14.468095 4.325079 24 C 2.456624 6.692418 8.566997 5.386739 5.534385 25 C 6.387629 1.319984 1.353164 11.659568 4.129296 26 C 3.740747 7.886317 9.651649 4.826690 6.826503 27 C 2.828719 6.455904 8.512574 4.829947 5.574807 28 C 4.874012 8.728783 10.561384 3.505602 7.917776 29 C 4.211953 7.456610 9.528006 3.508382 6.863690 30 C 5.066710 8.540334 10.508295 2.591494 7.937998 31 C 6.466832 9.667310 11.640388 1.157090 9.257731 32 H 3.324388 4.975796 6.088881 10.928982 2.141261 33 H 2.921995 2.735625 4.161687 9.370488 2.157150 34 H 4.010998 3.305700 3.916763 11.028476 2.189819 35 H 2.789709 5.287416 7.163034 9.298786 2.822640 36 H 4.059088 5.511359 6.980905 11.047418 2.769253 37 H 3.259817 6.392863 7.979943 10.142212 3.499813 38 H 3.770674 1.950321 4.081869 9.653479 1.941764 39 H 5.273459 3.574572 4.985024 11.504179 2.711065 40 H 7.560463 6.030646 5.727875 15.020408 4.719825 41 H 7.576191 5.313187 5.863628 13.978695 4.712506 42 H 6.363953 3.225810 2.147399 12.788498 4.007244 43 H 3.351269 7.356499 8.684847 7.736095 5.834584 44 H 7.101032 2.100448 2.148393 11.829698 4.965691 45 H 4.100789 8.319056 9.929480 5.628341 7.126655 46 H 2.444835 5.689138 7.831433 5.650146 4.780433 47 H 5.840261 9.689014 11.447009 3.484594 8.901650 48 H 4.840880 7.569808 9.702934 3.489334 7.181788 11 12 13 14 15 11 C 0.000000 12 C 2.545855 0.000000 13 C 2.524820 2.530072 0.000000 14 C 1.531626 3.902244 3.082146 0.000000 15 C 1.507607 2.899895 3.873268 2.486665 0.000000 16 C 3.157123 3.091461 1.391302 3.844200 4.480185 17 C 3.562979 3.644086 1.393748 3.627321 4.918425 18 C 3.675398 4.422669 5.905071 4.278526 2.219603 19 C 4.432193 4.393504 2.446660 4.862175 5.814092 20 C 4.733257 4.804624 2.435019 4.684540 6.165368 21 C 4.900783 2.535534 3.616008 6.121933 5.427462 22 C 3.916010 4.576022 6.192778 4.752225 2.437120 23 C 5.060800 5.081235 2.790255 5.191137 6.517454 24 C 4.939407 5.530862 7.036633 5.330370 3.584173 25 C 5.646442 3.479899 4.221185 6.572905 6.157396 26 C 6.166564 6.682439 8.333500 6.593204 4.727533 27 C 5.211210 5.747637 7.034453 5.380466 4.114473 28 C 7.354595 7.797675 9.430596 7.667369 5.972617 29 C 6.571101 7.010396 8.300431 6.648874 5.498415 30 C 7.532650 7.944772 9.420303 7.695665 6.299091 31 C 8.911423 9.267301 10.721574 9.006369 7.714853 32 H 1.093123 2.826268 2.624758 2.153230 2.109254 33 H 2.802858 1.091021 3.463376 4.141528 2.579862 34 H 2.758317 1.088594 2.834591 4.233007 3.100828 35 H 2.162077 4.168434 3.552875 1.089489 2.739105 36 H 2.173474 4.245205 2.716280 1.091656 3.442566 37 H 2.164980 4.701461 4.021587 1.092158 2.716893 38 H 3.223486 2.416031 2.742446 3.769942 3.755736 39 H 3.750552 3.880470 2.126396 3.626079 4.948960 40 H 5.142574 5.073645 3.421958 5.642329 6.450253 41 H 5.617311 5.715924 3.420726 5.387252 7.026695 42 H 5.086871 2.874564 3.924089 6.397673 5.602716 43 H 4.950652 5.456934 7.195011 5.791864 3.496431 44 H 6.496986 4.463366 5.019284 7.290462 7.000797 45 H 6.353308 6.878310 8.607326 6.892271 4.856931 46 H 4.553477 5.127577 6.179595 4.627706 3.701682 47 H 8.295289 8.710331 10.418424 8.638566 6.870393 48 H 7.032067 7.427092 8.542263 6.982686 6.127833 16 17 18 19 20 16 C 0.000000 17 C 2.366092 0.000000 18 C 6.627082 6.821461 0.000000 19 C 1.381618 2.780965 7.984140 0.000000 20 C 2.749500 1.389331 8.151854 2.420548 0.000000 21 C 3.729358 4.311000 6.798885 4.488050 4.988211 22 C 6.646765 7.297408 1.365055 7.993034 8.555818 23 C 2.360682 2.383027 8.638076 1.384176 1.383115 24 C 7.898418 7.798412 1.474478 9.249621 9.165247 25 C 4.861921 4.345393 7.250959 5.529769 5.066815 26 C 9.112625 9.156491 2.509581 10.476016 10.518593 27 C 8.083665 7.567486 2.480814 9.389293 8.941114 28 C 10.302157 10.145725 3.778045 11.659533 11.522377 29 C 9.400924 8.732507 3.759056 10.690135 10.096901 30 C 10.435988 9.960552 4.269530 11.761431 11.335817 31 C 11.783993 11.180416 5.703915 13.095596 12.546878 32 H 2.732669 3.834472 4.309862 3.952188 4.793971 33 H 4.128570 4.490010 3.600832 5.458365 5.742187 34 H 2.888415 4.132061 4.740951 4.163759 5.122330 35 H 4.573310 3.848835 4.086571 5.597021 5.005562 36 H 3.398177 2.998742 5.344229 4.179467 3.846751 37 H 4.559832 4.625123 4.298005 5.519377 5.571600 38 H 4.022724 2.918498 4.926483 5.081305 4.236735 39 H 3.344955 1.082603 6.620654 3.863489 2.147648 40 H 2.150448 3.863209 8.629171 1.082296 3.405798 41 H 3.832444 2.164093 8.927848 3.393702 1.083075 42 H 3.660817 4.801820 7.060718 4.346437 5.359191 43 H 7.565859 8.336953 2.207949 8.900233 9.581505 44 H 5.748170 4.895895 7.966474 6.310696 5.522987 45 H 9.241767 9.551530 2.738988 10.604971 10.885651 46 H 7.313286 6.601461 2.664368 8.576490 7.965916 47 H 11.237366 11.178252 4.653447 12.602354 12.552827 48 H 9.734245 8.808797 4.626267 10.970849 10.142476 21 22 23 24 25 21 C 0.000000 22 C 6.868393 0.000000 23 C 5.043502 8.835321 0.000000 24 C 7.775718 2.538215 9.791859 0.000000 25 C 2.087992 7.680853 5.595162 7.925457 0.000000 26 C 8.845143 3.029963 11.092119 1.398754 9.070390 27 C 7.888856 3.766680 9.742692 1.398226 7.678309 28 C 9.865179 4.410956 12.192905 2.419304 9.875864 29 C 9.014910 4.948571 10.974754 2.418630 8.610053 30 C 9.945715 5.212583 12.144125 2.795247 9.669938 31 C 11.167852 6.623522 13.418071 4.229650 10.739349 32 H 4.940907 4.218838 4.815537 5.690466 6.035501 33 H 3.203808 3.832602 6.120569 4.605719 3.871765 34 H 2.648071 4.578706 5.108173 5.995015 4.136963 35 H 6.393261 4.854255 5.749559 4.886776 6.519169 36 H 6.153677 5.777899 4.341695 6.391533 6.577753 37 H 7.003285 4.628223 5.943304 5.360726 7.591920 38 H 3.702682 5.675427 5.133650 5.598754 3.171132 39 H 4.708334 7.286729 3.369633 7.427851 4.307131 40 H 4.986959 8.486916 2.159286 9.959199 6.266727 41 H 5.781504 9.433125 2.138945 9.846425 5.544711 42 H 1.080658 6.923113 5.139503 8.155129 3.146960 43 H 7.607506 1.079182 9.805877 2.942436 8.489309 44 H 3.132018 8.508983 6.182890 8.500706 1.080529 45 H 9.030222 2.734962 11.337444 2.159052 9.483132 46 H 7.254640 4.024848 8.833279 2.140991 6.932591 47 H 10.735919 5.073726 13.185288 3.402324 10.807871 48 H 9.313131 5.888597 11.124573 3.401641 8.674135 26 27 28 29 30 26 C 0.000000 27 C 2.408508 0.000000 28 C 1.383425 2.783093 0.000000 29 C 2.781492 1.384373 2.418915 0.000000 30 C 2.406656 2.407600 1.398054 1.397137 0.000000 31 C 3.717924 3.720099 2.452908 2.454207 1.434404 32 H 6.809139 6.133923 8.073735 7.511056 8.384849 33 H 5.709997 4.865829 6.794327 6.099729 6.965784 34 H 7.037601 6.422437 8.245552 7.725713 8.553253 35 H 6.208659 4.686235 7.148472 5.868827 7.006735 36 H 7.673069 6.362674 8.729927 7.598916 8.701649 37 H 6.500222 5.568454 7.600096 6.816786 7.742255 38 H 6.934620 5.214566 7.775105 6.282737 7.495202 39 H 8.815305 7.018091 9.696754 8.090500 9.378144 40 H 11.126356 10.208041 12.358986 11.536288 12.551099 41 H 11.224157 9.494822 12.156414 10.573794 11.864362 42 H 9.154713 8.433193 10.256189 9.615857 10.469763 43 H 2.921073 4.307697 4.254817 5.307840 5.290280 44 H 9.645166 8.103168 10.339069 8.912175 10.006222 45 H 1.084065 3.396510 2.130274 3.865458 3.383313 46 H 3.385106 1.082839 3.865839 2.147504 3.393728 47 H 2.145855 3.866914 1.083837 3.400134 2.153093 48 H 3.865405 2.146348 3.400137 1.083925 2.151977 31 32 33 34 35 31 C 0.000000 32 H 9.789836 0.000000 33 H 8.282818 3.277189 0.000000 34 H 9.915910 2.612995 1.778624 0.000000 35 H 8.253198 3.057154 4.231668 4.726590 0.000000 36 H 9.984735 2.502744 4.714014 4.540437 1.774279 37 H 9.057362 2.480737 4.851975 4.875129 1.772857 38 H 8.660229 4.038183 2.586051 3.467542 3.459973 39 H 10.528814 4.291871 4.529157 4.591876 3.529842 40 H 13.912205 4.480311 6.133149 4.639613 6.470599 41 H 13.012975 5.771286 6.598873 6.125064 5.565842 42 H 11.739059 4.899285 3.588702 2.548319 6.825100 43 H 6.630613 5.153910 4.677035 5.364016 5.908701 44 H 10.977205 6.968143 4.766737 5.188986 7.119718 45 H 4.581284 6.841732 5.932104 7.070054 6.667118 46 H 4.598914 5.560781 4.359545 5.904926 3.838651 47 H 2.670938 8.953376 7.691994 9.092171 8.164104 48 H 2.672873 8.037610 6.576740 8.241120 6.090902 36 37 38 39 40 36 H 0.000000 37 H 1.770667 0.000000 38 H 3.971699 4.804901 0.000000 39 H 3.128687 4.679939 2.435963 0.000000 40 H 4.990759 6.172225 6.056442 4.945690 0.000000 41 H 4.505489 6.271535 4.790504 2.501477 4.290931 42 H 6.420849 7.176781 4.530149 5.372144 4.624189 43 H 6.813218 5.588230 6.670778 8.347710 9.325536 44 H 7.261159 8.340749 3.696244 4.695070 7.081705 45 H 7.978817 6.701037 7.472330 9.321990 11.165988 46 H 5.536344 4.965889 4.287562 5.995826 9.448401 47 H 9.713018 8.508472 8.810743 10.755611 13.263700 48 H 7.847129 7.236742 6.354372 8.060208 11.875544 41 42 43 44 45 41 H 0.000000 42 H 6.240714 0.000000 43 H 10.477808 7.589674 0.000000 44 H 5.813027 4.162000 9.319579 0.000000 45 H 11.661167 9.216092 2.264336 10.140300 0.000000 46 H 8.474417 7.866044 4.773226 7.332153 4.286448 47 H 13.207936 11.078981 4.708073 11.278429 2.455138 48 H 10.516450 10.006330 6.327733 8.854694 4.949344 46 47 48 46 H 0.000000 47 H 4.949670 0.000000 48 H 2.481686 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748924 0.0629332 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2969289762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000003 -0.000011 -0.000015 Rot= 1.000000 -0.000002 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3398 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1637 1442. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698483 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002708 -0.000000676 -0.000004344 2 9 0.000000957 -0.000001209 -0.000000740 3 9 -0.000001331 -0.000000159 -0.000000245 4 8 0.000000173 0.000002203 -0.000002870 5 7 0.000000913 0.000001107 0.000006745 6 7 0.000001254 -0.000001136 0.000002936 7 7 0.000000795 -0.000001115 -0.000001829 8 7 0.000003521 -0.000000779 0.000000402 9 7 -0.000000310 -0.000002214 0.000007233 10 6 -0.000000922 -0.000002412 0.000005503 11 6 0.000000102 0.000002386 -0.000002142 12 6 -0.000000155 -0.000000707 -0.000002219 13 6 -0.000000549 0.000000956 -0.000005741 14 6 0.000000095 -0.000001248 -0.000002413 15 6 0.000002921 -0.000000451 0.000003515 16 6 0.000000511 -0.000000562 0.000003717 17 6 0.000001186 0.000000680 0.000001022 18 6 -0.000003145 0.000001505 -0.000002366 19 6 -0.000001590 -0.000000437 -0.000001025 20 6 -0.000003132 -0.000000216 0.000000836 21 6 -0.000000401 -0.000004639 -0.000004104 22 6 0.000001721 -0.000002328 0.000000487 23 6 0.000003958 0.000001477 -0.000000623 24 6 0.000001428 -0.000000095 -0.000000236 25 6 -0.000003774 0.000000621 0.000004927 26 6 0.000002249 0.000001612 -0.000002437 27 6 -0.000000492 0.000000435 -0.000002199 28 6 -0.000006742 -0.000001715 0.000000208 29 6 0.000001820 -0.000000090 0.000002534 30 6 0.000004241 -0.000000995 0.000005034 31 6 -0.000002760 0.000006666 -0.000014147 32 1 0.000000432 -0.000001209 0.000001140 33 1 0.000000017 -0.000000580 -0.000000426 34 1 -0.000001152 -0.000001194 0.000001183 35 1 -0.000000143 0.000001460 0.000000082 36 1 -0.000000338 0.000000555 -0.000001061 37 1 -0.000000268 0.000000058 -0.000001289 38 1 0.000000464 0.000001301 0.000000189 39 1 0.000000983 0.000000893 0.000000753 40 1 0.000000679 -0.000000734 0.000000053 41 1 -0.000000037 0.000000978 0.000000265 42 1 -0.000001179 0.000001581 0.000002077 43 1 0.000000858 -0.000001291 -0.000000871 44 1 -0.000000622 0.000000750 0.000002188 45 1 0.000000011 -0.000001011 0.000001076 46 1 -0.000000053 0.000000707 -0.000000073 47 1 0.000000795 -0.000000243 0.000000189 48 1 -0.000000281 0.000001514 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014147 RMS 0.000002454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014854 RMS 0.000001407 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= -9.50D-10 DEPred=-2.48D-09 R= 3.83D-01 Trust test= 3.83D-01 RLast= 5.39D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00199 0.00299 0.00449 0.00492 0.00701 Eigenvalues --- 0.00716 0.01005 0.01269 0.01486 0.01523 Eigenvalues --- 0.01716 0.01809 0.01914 0.02026 0.02108 Eigenvalues --- 0.02120 0.02173 0.02179 0.02206 0.02209 Eigenvalues --- 0.02211 0.02223 0.02224 0.02237 0.02241 Eigenvalues --- 0.02266 0.02271 0.02304 0.02309 0.02317 Eigenvalues --- 0.02415 0.02473 0.02530 0.02592 0.02864 Eigenvalues --- 0.03802 0.04113 0.04859 0.04956 0.05490 Eigenvalues --- 0.05602 0.05687 0.05832 0.06025 0.06425 Eigenvalues --- 0.06871 0.07620 0.08312 0.09392 0.12780 Eigenvalues --- 0.14694 0.15442 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16060 0.16070 0.16228 0.16448 0.17023 Eigenvalues --- 0.17872 0.18935 0.20463 0.21917 0.22315 Eigenvalues --- 0.22747 0.23215 0.23412 0.23997 0.24179 Eigenvalues --- 0.24319 0.24648 0.24734 0.24984 0.25007 Eigenvalues --- 0.25025 0.25294 0.25718 0.26191 0.26900 Eigenvalues --- 0.27721 0.28361 0.29112 0.29421 0.30822 Eigenvalues --- 0.31467 0.32900 0.33133 0.34531 0.34573 Eigenvalues --- 0.34650 0.34738 0.34829 0.34994 0.35282 Eigenvalues --- 0.35450 0.35514 0.35521 0.35616 0.35657 Eigenvalues --- 0.35683 0.35735 0.35795 0.35936 0.36151 Eigenvalues --- 0.36237 0.40458 0.42143 0.42497 0.43022 Eigenvalues --- 0.43144 0.43588 0.45100 0.45982 0.46149 Eigenvalues --- 0.46895 0.47076 0.47550 0.47881 0.48032 Eigenvalues --- 0.48349 0.49202 0.49458 0.50131 0.52413 Eigenvalues --- 0.52986 0.53530 0.55696 0.56135 0.61110 Eigenvalues --- 0.62852 0.66095 1.30311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.37934659D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99353418D-03 Quartic linear search produced a step of -0.37794. Iteration 1 RMS(Cart)= 0.00011531 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30435 -0.00000 -0.00000 0.00002 0.00001 3.30436 R2 3.24580 0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56221 -0.00000 -0.00000 0.00001 0.00000 2.56221 R4 2.53301 0.00000 0.00000 0.00000 0.00000 2.53301 R5 2.65827 0.00000 0.00000 -0.00001 -0.00000 2.65827 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84433 R7 2.55666 0.00000 0.00000 -0.00000 -0.00000 2.55666 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00001 -0.00001 2.44351 R11 2.60745 -0.00000 -0.00000 0.00001 0.00001 2.60745 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00001 -0.00000 2.49372 R14 2.55711 -0.00000 -0.00000 0.00000 0.00000 2.55711 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 -0.00000 -0.00000 0.00000 0.00000 2.94769 R17 2.92104 -0.00000 -0.00000 -0.00000 -0.00000 2.92104 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89435 0.00000 0.00000 -0.00000 -0.00000 2.89435 R20 2.84896 0.00000 0.00000 -0.00000 -0.00000 2.84896 R21 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62918 0.00000 0.00000 -0.00001 -0.00001 2.62917 R25 2.63380 -0.00000 -0.00000 0.00001 0.00000 2.63381 R26 2.05884 -0.00000 -0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00001 0.00001 2.61089 R30 2.62546 0.00000 0.00000 -0.00001 -0.00000 2.62545 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78636 0.00000 0.00000 -0.00000 -0.00000 2.78636 R34 2.61571 0.00000 0.00000 -0.00001 -0.00001 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61371 -0.00000 -0.00000 0.00001 0.00001 2.61371 R37 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00001 -0.00000 2.64326 R41 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R42 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 R43 2.61429 -0.00000 -0.00000 0.00000 -0.00000 2.61429 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61608 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00001 -0.00000 2.64194 R48 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64021 -0.00000 0.00000 -0.00000 -0.00000 2.64021 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00001 0.00000 2.71064 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88136 0.00000 -0.00001 0.00003 0.00002 1.88138 A3 2.10052 -0.00000 0.00000 -0.00001 -0.00001 2.10051 A4 1.90629 -0.00000 -0.00000 0.00000 0.00000 1.90629 A5 2.27581 0.00000 -0.00000 0.00001 0.00001 2.27582 A6 1.95903 0.00000 -0.00000 0.00001 0.00001 1.95904 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90347 -0.00000 -0.00000 0.00001 0.00001 1.90348 A11 1.92978 0.00000 -0.00000 0.00000 0.00000 1.92978 A12 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A13 1.90835 -0.00000 0.00000 -0.00001 -0.00001 1.90834 A14 1.92733 -0.00000 0.00000 -0.00001 -0.00001 1.92732 A15 1.94115 -0.00000 0.00000 -0.00001 -0.00000 1.94114 A16 1.97063 0.00000 0.00000 0.00000 0.00000 1.97064 A17 1.85523 0.00000 -0.00000 0.00001 0.00000 1.85523 A18 1.91646 0.00000 -0.00000 0.00001 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90412 A20 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A21 1.94796 -0.00000 -0.00000 0.00001 0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00001 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89475 -0.00000 -0.00000 0.00001 0.00000 1.89475 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90900 A27 2.14237 -0.00000 -0.00000 0.00000 0.00000 2.14237 A28 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A29 2.03033 0.00000 0.00000 -0.00000 -0.00000 2.03033 A30 1.91995 -0.00000 0.00000 -0.00000 -0.00000 1.91994 A31 1.93348 -0.00000 -0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 -0.00000 0.00001 0.00001 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89728 0.00000 0.00000 -0.00001 -0.00000 1.89727 A35 1.89108 -0.00000 0.00000 -0.00000 -0.00000 1.89108 A36 1.98293 0.00000 0.00000 -0.00001 -0.00000 1.98292 A37 2.11142 -0.00000 0.00000 -0.00001 -0.00001 2.11141 A38 2.18858 -0.00000 -0.00000 0.00001 0.00001 2.18859 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 A41 2.16162 -0.00000 -0.00000 0.00001 0.00000 2.16162 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05583 -0.00000 0.00000 -0.00000 -0.00000 2.05583 A44 2.09671 0.00000 -0.00000 0.00001 0.00000 2.09671 A45 1.99948 -0.00000 0.00000 -0.00001 -0.00001 1.99947 A46 2.07256 -0.00000 0.00000 -0.00000 -0.00000 2.07256 A47 2.21113 0.00000 -0.00000 0.00001 0.00001 2.21114 A48 2.04544 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00001 -0.00001 2.11336 A50 2.12438 0.00000 -0.00000 0.00001 0.00001 2.12439 A51 2.06873 -0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14355 0.00000 0.00000 -0.00001 -0.00000 2.14355 A56 2.21028 -0.00000 -0.00000 0.00001 0.00000 2.21028 A57 1.92387 -0.00000 -0.00000 0.00001 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24836 A60 2.06906 -0.00000 -0.00000 0.00001 0.00000 2.06906 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12963 0.00000 0.00000 -0.00000 -0.00000 2.12963 A63 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07490 0.00000 0.00000 -0.00000 -0.00000 2.07490 A66 2.00115 0.00000 0.00000 -0.00000 0.00000 2.00115 A67 2.12532 0.00000 -0.00000 0.00001 0.00001 2.12532 A68 2.15671 -0.00000 0.00000 -0.00001 -0.00001 2.15670 A69 2.10865 -0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 -0.00000 0.00000 0.00000 2.09953 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07497 A72 2.10714 -0.00000 -0.00000 0.00000 0.00000 2.10715 A73 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10354 A75 2.09125 0.00000 -0.00000 0.00001 0.00000 2.09126 A76 2.10085 -0.00000 0.00000 -0.00001 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10013 -0.00000 -0.00000 0.00000 0.00000 2.10013 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09183 -0.00000 0.00000 -0.00001 -0.00000 2.09183 A82 2.09420 0.00000 -0.00000 0.00001 0.00001 2.09420 A83 2.09715 -0.00000 -0.00000 -0.00000 -0.00000 2.09715 A84 3.14054 -0.00001 -0.00010 -0.00011 -0.00021 3.14032 A85 3.14105 0.00000 -0.00000 0.00005 0.00005 3.14110 D1 0.00636 0.00000 -0.00001 0.00002 0.00001 0.00638 D2 3.12450 -0.00000 -0.00001 0.00001 0.00000 3.12451 D3 -0.00481 0.00000 0.00001 -0.00002 -0.00001 -0.00482 D4 3.13116 0.00000 -0.00000 0.00001 0.00001 3.13117 D5 -2.79985 -0.00000 -0.00004 0.00015 0.00011 -2.79974 D6 -0.71862 0.00000 -0.00004 0.00016 0.00012 -0.71850 D7 1.40380 -0.00000 -0.00004 0.00016 0.00011 1.40391 D8 3.11051 0.00000 -0.00002 0.00007 0.00005 3.11056 D9 0.00169 0.00000 -0.00002 0.00005 0.00003 0.00172 D10 -0.99008 0.00000 0.00003 -0.00010 -0.00007 -0.99014 D11 1.09654 -0.00000 0.00003 -0.00009 -0.00006 1.09648 D12 -3.12423 0.00000 0.00003 -0.00010 -0.00007 -3.12429 D13 2.11089 -0.00000 0.00003 -0.00008 -0.00005 2.11083 D14 -2.08568 -0.00000 0.00002 -0.00007 -0.00005 -2.08573 D15 -0.02326 -0.00000 0.00003 -0.00008 -0.00005 -0.02332 D16 -0.00627 -0.00000 0.00002 -0.00006 -0.00004 -0.00631 D17 3.14017 0.00000 0.00001 -0.00003 -0.00002 3.14015 D18 -3.11073 -0.00000 0.00002 -0.00008 -0.00006 -3.11078 D19 0.03570 0.00000 0.00001 -0.00005 -0.00003 0.03567 D20 -0.00601 -0.00000 0.00000 -0.00002 -0.00001 -0.00602 D21 -3.12294 -0.00000 0.00000 -0.00000 -0.00000 -3.12294 D22 0.00220 0.00000 0.00000 -0.00000 0.00000 0.00221 D23 -3.13342 0.00000 0.00000 -0.00001 -0.00001 -3.13343 D24 0.00340 -0.00000 0.00001 -0.00003 -0.00002 0.00339 D25 3.14134 -0.00000 0.00000 -0.00002 -0.00001 3.14132 D26 0.00775 0.00000 -0.00001 0.00004 0.00003 0.00778 D27 -3.13891 -0.00000 -0.00000 0.00001 0.00001 -3.13891 D28 -0.00703 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D29 3.13830 -0.00000 0.00001 -0.00002 -0.00001 3.13829 D30 -0.89727 -0.00000 0.00001 -0.00004 -0.00003 -0.89730 D31 1.26631 0.00000 0.00001 -0.00004 -0.00003 1.26629 D32 -2.96780 -0.00000 0.00001 -0.00004 -0.00003 -2.96783 D33 -2.96657 -0.00000 0.00002 -0.00006 -0.00004 -2.96661 D34 -0.80299 0.00000 0.00002 -0.00006 -0.00004 -0.80303 D35 1.24608 -0.00000 0.00002 -0.00005 -0.00004 1.24604 D36 1.19599 0.00000 0.00001 -0.00004 -0.00003 1.19596 D37 -2.92361 0.00000 0.00001 -0.00004 -0.00003 -2.92364 D38 -0.87454 0.00000 0.00001 -0.00004 -0.00003 -0.87456 D39 1.17678 -0.00000 0.00002 -0.00007 -0.00005 1.17673 D40 -0.90886 -0.00000 0.00002 -0.00007 -0.00005 -0.90891 D41 -3.01057 -0.00000 0.00002 -0.00007 -0.00005 -3.01062 D42 -3.05640 0.00000 0.00002 -0.00006 -0.00004 -3.05644 D43 1.14114 0.00000 0.00002 -0.00006 -0.00004 1.14110 D44 -0.96056 0.00000 0.00002 -0.00006 -0.00004 -0.96061 D45 -0.94712 -0.00000 0.00002 -0.00008 -0.00005 -0.94718 D46 -3.03277 0.00000 0.00002 -0.00008 -0.00005 -3.03282 D47 1.14871 -0.00000 0.00002 -0.00007 -0.00005 1.14866 D48 -3.08330 0.00000 0.00002 -0.00008 -0.00006 -3.08335 D49 0.06548 0.00000 0.00002 -0.00008 -0.00006 0.06542 D50 1.14237 -0.00000 0.00002 -0.00007 -0.00005 1.14232 D51 -1.99204 -0.00000 0.00002 -0.00008 -0.00006 -1.99210 D52 -0.97502 -0.00000 0.00002 -0.00006 -0.00005 -0.97506 D53 2.17376 -0.00000 0.00002 -0.00007 -0.00005 2.17371 D54 1.12241 0.00000 0.00001 -0.00005 -0.00004 1.12237 D55 -0.97929 0.00000 0.00001 -0.00005 -0.00004 -0.97933 D56 -3.07048 0.00000 0.00002 -0.00006 -0.00004 -3.07052 D57 -1.07162 -0.00000 0.00001 -0.00005 -0.00004 -1.07166 D58 3.10987 -0.00000 0.00001 -0.00005 -0.00004 3.10983 D59 1.01868 -0.00000 0.00002 -0.00006 -0.00004 1.01864 D60 -3.11987 0.00000 0.00001 -0.00005 -0.00004 -3.11990 D61 1.06162 0.00000 0.00001 -0.00005 -0.00004 1.06159 D62 -1.02957 0.00000 0.00002 -0.00006 -0.00004 -1.02961 D63 1.94774 0.00000 -0.00001 0.00004 0.00003 1.94778 D64 -1.22021 0.00000 -0.00001 0.00003 0.00002 -1.22019 D65 -2.15835 -0.00000 -0.00001 0.00004 0.00003 -2.15832 D66 0.95688 -0.00000 -0.00001 0.00003 0.00002 0.95690 D67 -0.09080 0.00000 -0.00001 0.00004 0.00003 -0.09078 D68 3.02443 -0.00000 -0.00001 0.00002 0.00002 3.02444 D69 0.00248 -0.00000 -0.00000 0.00000 0.00000 0.00248 D70 -3.13880 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D71 3.13720 -0.00000 -0.00000 0.00001 0.00001 3.13721 D72 -0.00409 -0.00000 -0.00000 0.00000 0.00000 -0.00408 D73 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D74 0.00541 0.00000 0.00000 -0.00001 -0.00000 0.00541 D75 0.00336 0.00000 0.00000 -0.00001 -0.00000 0.00335 D76 -3.12944 0.00000 0.00000 -0.00001 -0.00001 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D83 3.13223 0.00000 -0.00000 0.00001 0.00001 3.13224 D84 -0.00856 0.00000 -0.00000 0.00001 0.00000 -0.00856 D85 0.00263 -0.00000 -0.00001 0.00002 0.00001 0.00263 D86 -3.13277 -0.00000 0.00000 -0.00002 -0.00002 -3.13279 D87 3.13770 -0.00000 -0.00001 0.00003 0.00002 3.13772 D88 0.00230 0.00000 0.00000 -0.00001 -0.00001 0.00229 D89 -3.02184 -0.00000 0.00005 -0.00020 -0.00015 -3.02199 D90 0.12071 -0.00000 0.00004 -0.00019 -0.00015 0.12056 D91 0.12652 -0.00000 0.00005 -0.00021 -0.00016 0.12635 D92 -3.01412 -0.00000 0.00004 -0.00020 -0.00016 -3.01428 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D97 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D98 -0.00224 -0.00000 -0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00001 0.00000 3.13857 D101 -3.13484 -0.00000 0.00000 -0.00001 -0.00001 -3.13485 D102 0.01536 -0.00000 0.00000 -0.00002 -0.00002 0.01535 D103 0.00580 -0.00000 0.00000 -0.00002 -0.00001 0.00579 D104 -3.12718 -0.00000 0.00001 -0.00003 -0.00002 -3.12720 D105 3.13580 0.00000 -0.00000 0.00001 0.00001 3.13580 D106 -0.00433 0.00000 -0.00000 0.00001 0.00001 -0.00432 D107 -0.00487 0.00000 -0.00000 0.00001 0.00001 -0.00485 D108 3.13819 0.00000 -0.00000 0.00001 0.00001 3.13820 D109 -0.00285 0.00000 -0.00000 0.00001 0.00001 -0.00284 D110 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D111 3.13025 0.00000 -0.00001 0.00002 0.00002 3.13027 D112 -0.00728 0.00000 -0.00000 0.00001 0.00001 -0.00727 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D115 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D116 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13644 0.00000 -0.00000 0.00001 0.00001 3.13645 D120 -0.00343 -0.00000 -0.00000 0.00001 0.00000 -0.00343 D121 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00203 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14056 -0.00000 0.00000 -0.00001 -0.00000 -3.14056 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000592 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-2.021959D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739674 -1.759455 2.566826 2 9 0 -3.543562 -1.054986 1.754637 3 9 0 -7.013331 -1.082491 -1.381632 4 8 0 -0.862301 0.244450 -1.287128 5 7 0 -2.099093 2.037865 0.691442 6 7 0 1.536892 -1.035419 0.247103 7 7 0 -1.809510 2.731393 -0.433533 8 7 0 -3.459782 3.749959 0.707910 9 7 0 8.612157 1.017361 -1.643758 10 6 0 -1.549008 -0.227372 -0.153724 11 6 0 -0.892911 -1.582399 0.254411 12 6 0 -1.400977 0.801126 0.990657 13 6 0 -3.031315 -0.457776 -0.478489 14 6 0 -0.803472 -2.536997 -0.940000 15 6 0 0.470505 -1.411021 0.874574 16 6 0 -3.957896 -0.859326 0.478545 17 6 0 -3.517224 -0.278642 -1.772453 18 6 0 2.641104 -0.991924 1.073351 19 6 0 -5.295876 -1.076308 0.210953 20 6 0 -4.853116 -0.484262 -2.093932 21 6 0 -3.086875 2.660207 1.351947 22 6 0 2.395874 -1.350277 2.367498 23 6 0 -5.720492 -0.879479 -1.091696 24 6 0 3.935181 -0.570491 0.506041 25 6 0 -2.652854 3.745334 -0.378323 26 6 0 5.119545 -0.638193 1.247125 27 6 0 3.985835 -0.088836 -0.805629 28 6 0 6.322655 -0.230422 0.699297 29 6 0 5.185055 0.320564 -1.363082 30 6 0 6.361175 0.252926 -0.611977 31 6 0 7.606765 0.675997 -1.183852 32 1 0 -1.543591 -2.021420 1.015198 33 1 0 -0.341249 1.025348 1.121155 34 1 0 -1.805941 0.414293 1.924147 35 1 0 -0.140120 -2.123360 -1.698851 36 1 0 -1.788648 -2.697791 -1.381913 37 1 0 -0.408778 -3.503380 -0.618859 38 1 0 -1.035489 1.201885 -1.363686 39 1 0 -2.814030 0.022579 -2.538491 40 1 0 -5.978628 -1.386810 0.991211 41 1 0 -5.223589 -0.343480 -3.101891 42 1 0 -3.491719 2.291261 2.283506 43 1 0 3.081610 -1.390822 3.199818 44 1 0 -2.680750 4.504634 -1.146586 45 1 0 5.108797 -1.020394 2.261525 46 1 0 3.068154 -0.040369 -1.378388 47 1 0 7.236227 -0.287079 1.279709 48 1 0 5.216519 0.694617 -2.379933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416111 0.000000 3 F 8.726837 4.677204 0.000000 4 O 4.629786 4.257937 6.293240 0.000000 5 N 5.098559 3.575276 6.179319 2.942912 0.000000 6 N 2.557518 5.299439 8.704097 3.122188 4.781517 7 N 5.972286 4.704432 6.521070 2.794765 1.352925 8 N 7.172491 4.918348 6.351887 4.797465 2.187009 9 N 9.349637 12.790825 15.768130 9.512619 11.010244 10 C 3.871270 2.881845 5.665493 1.406694 2.479556 11 C 2.836184 3.091082 6.355005 2.390535 3.840857 12 C 3.690971 2.935896 6.377639 2.405902 1.451351 13 C 5.018831 2.367680 4.130664 2.419016 2.909639 14 C 3.909437 4.118922 6.393198 2.803642 5.026888 15 C 1.748593 4.124803 7.823438 3.031486 4.304786 16 C 5.219033 1.355863 3.584096 3.730768 3.448795 17 C 6.256463 3.611616 3.608556 2.749142 3.667162 18 C 2.536732 6.222397 9.962091 4.401628 5.638701 19 C 6.514959 2.335385 2.342224 4.862637 4.488693 20 C 7.391081 4.105136 2.351973 4.136249 4.658763 21 C 5.970914 3.764755 6.074315 4.212995 1.341375 22 C 1.717603 5.978269 10.132168 5.149286 5.873108 23 C 7.476154 3.587679 1.340413 4.990334 4.980463 24 C 3.983935 7.597718 11.121842 5.186080 6.576501 25 C 7.105339 5.327846 6.582421 4.035863 2.089616 26 C 4.709789 8.687964 12.422337 6.556217 7.718731 27 C 4.970109 8.011256 11.058968 4.883375 6.617435 28 C 6.082375 9.956700 13.524230 7.469603 8.721871 29 C 6.287453 9.370221 12.278824 6.048312 7.760735 30 C 6.764299 10.267196 13.463027 7.254964 8.744201 31 C 8.194873 11.660223 14.726798 8.480682 9.978732 32 H 2.772990 2.341078 6.045199 3.301368 4.109890 33 H 3.318657 3.870903 7.431258 2.584787 2.073610 34 H 3.408572 2.281850 6.347082 3.351357 2.059488 35 H 4.370637 4.965020 6.958812 2.509499 5.183326 36 H 4.781781 3.951769 5.468684 3.086080 5.178959 37 H 3.809043 4.631953 7.075496 3.833862 5.939651 38 H 5.231602 4.594326 6.399475 0.975980 2.460420 39 H 6.470604 4.486013 4.493732 2.329031 3.873626 40 H 6.910644 2.573416 2.606455 5.833407 5.183536 41 H 8.348643 5.187927 2.590097 4.760237 5.461012 42 H 5.864576 3.388179 6.100589 4.883923 2.130325 43 H 2.453820 6.789274 11.090202 6.193645 6.699816 44 H 8.045343 6.330159 7.074070 4.634186 3.130754 45 H 4.441695 8.667263 12.657900 7.060225 7.985725 46 H 4.893035 7.386479 10.135204 3.941818 5.941692 47 H 6.784524 10.817536 14.517759 8.512187 9.638446 48 H 7.108800 9.843515 12.398545 6.192650 8.047101 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933897 2.250281 0.000000 9 N 7.605829 10.630789 12.598775 0.000000 10 C 3.215025 2.983361 4.495846 10.344991 0.000000 11 C 2.490619 4.463431 5.935362 10.035343 1.559851 12 C 3.543564 2.433340 3.607525 10.356146 1.545746 13 C 4.661403 3.415497 4.392739 11.794249 1.534859 14 C 3.023451 5.387444 7.021211 10.088746 2.551161 15 C 1.293050 4.906037 6.489271 8.861463 2.556727 16 C 5.502479 4.282605 4.641791 12.885354 2.569410 17 C 5.495035 3.710701 4.731292 12.199101 2.548879 18 C 1.379805 5.995144 7.735619 6.861004 4.432527 19 C 6.832986 5.202758 5.187587 14.186500 3.859106 20 C 6.827622 4.728731 5.265009 13.556220 3.840251 21 C 6.021425 2.196512 1.319622 12.187720 3.601415 22 C 2.309341 6.495464 7.940739 7.767757 4.814517 23 C 7.381486 5.363521 5.457205 14.468158 4.325080 24 C 2.456623 6.692287 8.566943 5.386744 5.534379 25 C 6.387545 1.319983 1.353165 11.659487 4.129323 26 C 3.740753 7.886096 9.651501 4.826634 6.826475 27 C 2.828708 6.455863 8.512600 4.830008 5.574824 28 C 4.874015 8.728559 10.561229 3.505523 7.917748 29 C 4.211944 7.456546 9.528009 3.508466 6.863700 30 C 5.066711 8.540183 10.508212 2.591496 7.937990 31 C 6.466833 9.667153 11.640294 1.157090 9.257722 32 H 3.324386 4.975818 6.088926 10.929019 2.141265 33 H 2.922010 2.735586 4.161672 9.370608 2.157152 34 H 4.011069 3.305695 3.916771 11.028617 2.189817 35 H 2.789753 5.287392 7.162997 9.298898 2.822615 36 H 4.059112 5.511433 6.980940 11.047518 2.769268 37 H 3.259809 6.392870 7.979966 10.142227 3.499815 38 H 3.770586 1.950304 4.081836 9.653474 1.941774 39 H 5.273464 3.574574 4.984925 11.504255 2.711065 40 H 7.560437 6.030840 5.728109 15.020456 4.719820 41 H 7.576189 5.313277 5.863603 13.978766 4.712506 42 H 6.364013 3.225809 2.147399 12.788668 4.007210 43 H 3.351267 7.356422 8.684874 7.736053 5.834594 44 H 7.100920 2.100450 2.148390 11.829539 4.965732 45 H 4.100808 8.318786 9.929276 5.628251 7.126618 46 H 2.444813 5.689201 7.831549 5.650237 4.780477 47 H 5.840266 9.688742 11.446800 3.484452 8.901610 48 H 4.840867 7.569808 9.702993 3.489481 7.181812 11 12 13 14 15 11 C 0.000000 12 C 2.545855 0.000000 13 C 2.524815 2.530064 0.000000 14 C 1.531625 3.902245 3.082116 0.000000 15 C 1.507605 2.899916 3.873267 2.486667 0.000000 16 C 3.157088 3.091471 1.391297 3.844118 4.480171 17 C 3.563002 3.644061 1.393751 3.627341 4.918436 18 C 3.675403 4.422702 5.905071 4.278544 2.219607 19 C 4.432168 4.393511 2.446661 4.862098 5.814084 20 C 4.733270 4.804599 2.435019 4.684538 6.165375 21 C 4.900792 2.535540 3.615992 6.121918 5.427498 22 C 3.916009 4.576058 6.192785 4.752227 2.437121 23 C 5.060794 5.081224 2.790256 5.191095 6.517453 24 C 4.939408 5.530893 7.036624 5.330386 3.584172 25 C 5.646458 3.479894 4.221302 6.572927 6.157363 26 C 6.166574 6.682412 8.333476 6.593262 4.727540 27 C 5.211198 5.747733 7.034454 5.380429 4.114463 28 C 7.354601 7.797658 9.430568 7.667415 5.972620 29 C 6.571089 7.010481 8.300424 6.648842 5.498406 30 C 7.532650 7.944807 9.420286 7.695676 6.299091 31 C 8.911422 9.267338 10.721554 9.006380 7.714854 32 H 1.093124 2.826253 2.624768 2.153229 2.109252 33 H 2.802841 1.091022 3.463375 4.141535 2.579853 34 H 2.758336 1.088595 2.834556 4.233012 3.100900 35 H 2.162075 4.168433 3.552811 1.089489 2.739125 36 H 2.173477 4.245209 2.716259 1.091657 3.442569 37 H 2.164984 4.701465 4.021580 1.092158 2.716882 38 H 3.223477 2.416014 2.742511 3.769958 3.755676 39 H 3.750594 3.880431 2.126397 3.626148 4.948979 40 H 5.142533 5.073652 3.421955 5.642229 6.450232 41 H 5.617335 5.715893 3.420726 5.387274 7.026707 42 H 5.086872 2.874571 3.924002 6.397635 5.602785 43 H 4.950650 5.456979 7.195024 5.791862 3.496433 44 H 6.497009 4.463362 5.019438 7.290502 7.000748 45 H 6.353334 6.878241 8.607302 6.892370 4.856952 46 H 4.553452 5.127731 6.179609 4.627615 3.701663 47 H 8.295298 8.710284 10.418388 8.638634 6.870399 48 H 7.032048 7.427212 8.542263 6.982623 6.127820 16 17 18 19 20 16 C 0.000000 17 C 2.366090 0.000000 18 C 6.627079 6.821465 0.000000 19 C 1.381622 2.780966 7.984141 0.000000 20 C 2.749496 1.389329 8.151855 2.420547 0.000000 21 C 3.729426 4.310906 6.798928 4.488106 4.988123 22 C 6.646771 7.297419 1.365053 7.993045 8.555828 23 C 2.360680 2.383029 8.638077 1.384173 1.383118 24 C 7.898408 7.798401 1.474477 9.249613 9.165231 25 C 4.862123 4.345470 7.250860 5.530012 5.066946 26 C 9.112604 9.156469 2.509580 10.476001 10.518571 27 C 8.083664 7.567475 2.480813 9.389287 8.941093 28 C 10.302134 10.145693 3.778044 11.659514 11.522344 29 C 9.400919 8.732484 3.759057 10.690124 10.096869 30 C 10.435974 9.960524 4.269533 11.761416 11.335782 31 C 11.783979 11.180380 5.703920 13.095579 12.546835 32 H 2.732641 3.834515 4.309863 3.952175 4.794007 33 H 4.128568 4.490008 3.600848 5.458365 5.742181 34 H 2.888387 4.132010 4.741045 4.163721 5.122269 35 H 4.573210 3.848797 4.086619 5.596918 5.005503 36 H 3.398072 2.998796 5.344250 4.179363 3.846771 37 H 4.559776 4.625165 4.297996 5.519329 5.571629 38 H 4.022793 2.918571 4.926387 5.081392 4.236818 39 H 3.344951 1.082603 6.620658 3.863490 2.147648 40 H 2.150447 3.863209 8.629163 1.082296 3.405800 41 H 3.832440 2.164091 8.927851 3.393699 1.083075 42 H 3.660792 4.801651 7.060829 4.346375 5.359001 43 H 7.565874 8.336968 2.207947 8.900253 9.581519 44 H 5.748410 4.896032 7.966330 6.310999 5.523199 45 H 9.241747 9.551514 2.738992 10.604961 10.885640 46 H 7.313294 6.601459 2.664368 8.576489 7.965900 47 H 11.237336 11.178214 4.653444 12.602330 12.552791 48 H 9.734244 8.808775 4.626267 10.970839 10.142440 21 22 23 24 25 21 C 0.000000 22 C 6.868469 0.000000 23 C 5.043482 8.835331 0.000000 24 C 7.775747 2.538218 9.791847 0.000000 25 C 2.087991 7.680784 5.595373 7.925317 0.000000 26 C 8.845098 3.029964 11.092102 1.398752 9.070148 27 C 7.888954 3.766688 9.742676 1.398226 7.678258 28 C 9.865137 4.410960 12.192880 2.419302 9.875609 29 C 9.014994 4.948581 10.974730 2.418632 8.609972 30 C 9.945735 5.212594 12.144099 2.795251 9.669758 31 C 11.167868 6.623537 13.418039 4.229656 10.739157 32 H 4.940927 4.218831 4.815551 5.690464 6.035546 33 H 3.203824 3.832598 6.120566 4.605749 3.871727 34 H 2.648082 4.578811 5.108118 5.995107 4.136964 35 H 6.393219 4.854289 5.749472 4.886822 6.519141 36 H 6.153659 5.777898 4.341645 6.391557 6.577834 37 H 7.003291 4.628202 5.943293 5.360711 7.591942 38 H 3.702641 5.675343 5.133742 5.598639 3.171110 39 H 4.708188 7.286739 3.369636 7.427837 4.307111 40 H 4.987054 8.486919 2.159287 9.959186 6.267000 41 H 5.781380 9.433137 2.138946 9.846409 5.544808 42 H 1.080659 6.923265 5.139359 8.155235 3.146960 43 H 7.607606 1.079182 9.805894 2.942441 8.489244 44 H 3.132014 8.508871 6.183181 8.500507 1.080529 45 H 9.030127 2.734959 11.337436 2.159053 9.482837 46 H 7.254806 4.024858 8.833267 2.140991 6.932648 47 H 10.735835 5.073725 13.185260 3.402321 10.807560 48 H 9.313260 5.888610 11.124547 3.401642 8.674119 26 27 28 29 30 26 C 0.000000 27 C 2.408504 0.000000 28 C 1.383425 2.783087 0.000000 29 C 2.781490 1.384373 2.418910 0.000000 30 C 2.406657 2.407600 1.398052 1.397137 0.000000 31 C 3.717930 3.720101 2.452913 2.454208 1.434407 32 H 6.809148 6.133910 8.073741 7.511044 8.384848 33 H 5.709949 4.865960 6.794302 6.099852 6.965836 34 H 7.037645 6.422576 8.245603 7.725845 8.553347 35 H 6.208750 4.686218 7.148551 5.868815 7.006773 36 H 7.673130 6.362657 8.729981 7.598905 8.701675 37 H 6.500274 5.568359 7.600130 6.816698 7.742231 38 H 6.934455 5.214508 7.774939 6.282666 7.495080 39 H 8.815278 7.018076 9.696716 8.090472 9.378108 40 H 11.126337 10.208031 12.358964 11.536274 12.551083 41 H 11.224136 9.494796 12.156379 10.573754 11.864321 42 H 9.154761 8.433353 10.256243 9.616010 10.469869 43 H 2.921069 4.307714 4.254821 5.307860 5.290297 44 H 9.644850 8.103060 10.338730 8.912026 10.005960 45 H 1.084067 3.396510 2.130273 3.865457 3.383314 46 H 3.385103 1.082840 3.865834 2.147504 3.393729 47 H 2.145853 3.866909 1.083837 3.400130 2.153091 48 H 3.865403 2.146349 3.400132 1.083925 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789836 0.000000 33 H 8.282876 3.277140 0.000000 34 H 9.916006 2.612989 1.778625 0.000000 35 H 8.253232 3.057153 4.231696 4.726601 0.000000 36 H 9.984761 2.502733 4.714030 4.540418 1.774279 37 H 9.057336 2.480756 4.851967 4.875152 1.772855 38 H 8.660107 4.038187 2.586033 3.467527 3.459953 39 H 10.528769 4.291930 4.529150 4.591822 3.529851 40 H 13.912187 4.480274 6.133142 4.639575 6.470480 41 H 13.012924 5.771333 6.598867 6.124998 5.565802 42 H 11.739165 4.899288 3.588740 2.548332 6.825047 43 H 6.630635 5.153902 4.677038 5.364133 5.908732 44 H 10.976922 6.968201 4.766691 5.188987 7.119699 45 H 4.581289 6.841758 5.931991 7.070060 6.667251 46 H 4.598914 5.560757 4.359759 5.905104 3.838564 47 H 2.670945 8.953385 7.691928 9.092196 8.164205 48 H 2.672870 8.037590 6.576913 8.241276 6.090849 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971782 4.804899 0.000000 39 H 3.128817 4.680023 2.436009 0.000000 40 H 4.990623 6.172149 6.056525 4.945690 0.000000 41 H 4.505543 6.271588 4.790583 2.501478 4.290932 42 H 6.420778 7.176776 4.530101 5.371949 4.624170 43 H 6.813211 5.588202 6.670697 8.347723 9.325549 44 H 7.261278 8.340782 3.696237 4.695102 7.082039 45 H 7.978913 6.701154 7.472144 9.321971 11.165973 46 H 5.536283 4.965721 4.287575 5.995823 9.448395 47 H 9.713091 8.508540 8.810553 10.755567 13.263673 48 H 7.847091 7.236610 6.354343 8.060179 11.875532 41 42 43 44 45 41 H 0.000000 42 H 6.240491 0.000000 43 H 10.477824 7.589862 0.000000 44 H 5.813214 4.161998 9.319465 0.000000 45 H 11.661160 9.216096 2.264310 10.139931 0.000000 46 H 8.474393 7.866251 4.773246 7.332168 4.286449 47 H 13.207900 11.079001 4.708069 11.278026 2.455132 48 H 10.516402 10.006515 6.327758 8.854616 4.949344 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481686 4.293708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748879 0.0629334 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2938085742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000010 -0.000016 -0.000004 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1620 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3308 2881. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003065 0.000000941 -0.000005207 2 9 -0.000000260 -0.000000930 -0.000001718 3 9 -0.000001137 -0.000000172 0.000000096 4 8 0.000001581 0.000001941 -0.000003424 5 7 -0.000000900 -0.000002297 0.000004841 6 7 0.000004579 0.000000587 0.000000513 7 7 0.000003490 0.000002079 -0.000000749 8 7 0.000001008 -0.000001536 -0.000002684 9 7 -0.000002810 0.000002156 -0.000000219 10 6 -0.000001842 -0.000003269 0.000006355 11 6 -0.000000834 0.000001405 -0.000001461 12 6 -0.000000966 -0.000001582 -0.000001335 13 6 -0.000000024 0.000002553 -0.000009387 14 6 0.000000832 -0.000001958 -0.000003314 15 6 0.000002016 -0.000002531 0.000007025 16 6 -0.000002323 -0.000001569 0.000006899 17 6 0.000002027 0.000000834 0.000002442 18 6 -0.000006292 0.000001242 -0.000004046 19 6 0.000001709 -0.000000350 0.000001726 20 6 -0.000004297 -0.000000385 0.000001486 21 6 0.000004153 -0.000004325 0.000000386 22 6 0.000002731 -0.000003392 0.000001931 23 6 0.000003825 0.000002074 -0.000003879 24 6 0.000000717 0.000000891 -0.000000817 25 6 -0.000006048 0.000001866 0.000004665 26 6 0.000003444 0.000000827 -0.000001255 27 6 -0.000001346 0.000000591 -0.000003776 28 6 -0.000003666 -0.000001713 0.000002731 29 6 0.000000675 -0.000000423 0.000003582 30 6 -0.000000397 0.000003453 -0.000004674 31 6 0.000003185 -0.000002094 0.000001647 32 1 0.000001162 -0.000000574 0.000000010 33 1 -0.000000337 -0.000000180 -0.000000287 34 1 -0.000000780 -0.000001607 0.000000591 35 1 -0.000000056 0.000001445 -0.000000071 36 1 0.000000213 0.000000846 -0.000000624 37 1 -0.000000701 0.000000540 -0.000000983 38 1 -0.000000559 0.000001355 0.000000489 39 1 0.000001022 0.000000539 0.000000554 40 1 0.000000069 -0.000000899 -0.000000145 41 1 -0.000000157 0.000000996 0.000000019 42 1 -0.000000817 0.000002230 0.000001965 43 1 0.000000580 -0.000001379 -0.000000979 44 1 -0.000000157 0.000000470 0.000001690 45 1 0.000000177 -0.000000662 -0.000000102 46 1 0.000000365 0.000000628 0.000000382 47 1 0.000000932 -0.000000135 0.000000029 48 1 -0.000000718 0.000001471 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009387 RMS 0.000002430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005133 RMS 0.000001153 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= -1.38D-09 DEPred=-2.02D-09 R= 6.82D-01 Trust test= 6.82D-01 RLast= 5.38D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00208 0.00308 0.00396 0.00501 0.00706 Eigenvalues --- 0.00720 0.01003 0.01269 0.01510 0.01584 Eigenvalues --- 0.01761 0.01818 0.01921 0.02039 0.02108 Eigenvalues --- 0.02120 0.02173 0.02179 0.02209 0.02211 Eigenvalues --- 0.02215 0.02223 0.02232 0.02236 0.02241 Eigenvalues --- 0.02266 0.02272 0.02304 0.02310 0.02321 Eigenvalues --- 0.02457 0.02529 0.02580 0.02590 0.02871 Eigenvalues --- 0.03879 0.04815 0.04906 0.05079 0.05571 Eigenvalues --- 0.05611 0.05701 0.05857 0.06318 0.06555 Eigenvalues --- 0.06840 0.08210 0.08316 0.09403 0.12768 Eigenvalues --- 0.14742 0.15730 0.15918 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16004 Eigenvalues --- 0.16017 0.16092 0.16211 0.16353 0.17041 Eigenvalues --- 0.17901 0.18971 0.20259 0.21979 0.22358 Eigenvalues --- 0.22712 0.23309 0.23457 0.24003 0.24075 Eigenvalues --- 0.24429 0.24671 0.24700 0.24970 0.25007 Eigenvalues --- 0.25112 0.25624 0.25754 0.26219 0.26930 Eigenvalues --- 0.27774 0.28324 0.29137 0.29449 0.30754 Eigenvalues --- 0.31477 0.32678 0.33182 0.34412 0.34574 Eigenvalues --- 0.34656 0.34737 0.34865 0.34985 0.35318 Eigenvalues --- 0.35436 0.35516 0.35519 0.35547 0.35622 Eigenvalues --- 0.35698 0.35718 0.35830 0.35941 0.36170 Eigenvalues --- 0.36198 0.40417 0.42145 0.42516 0.42996 Eigenvalues --- 0.43270 0.43760 0.45291 0.45947 0.46882 Eigenvalues --- 0.46981 0.47150 0.47667 0.47922 0.48111 Eigenvalues --- 0.48458 0.49288 0.50095 0.50739 0.52194 Eigenvalues --- 0.53098 0.53856 0.55860 0.56113 0.61215 Eigenvalues --- 0.63358 0.65949 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.15232735D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70165 0.29835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30436 -0.00000 -0.00000 -0.00002 -0.00002 3.30434 R2 3.24580 0.00000 -0.00000 0.00001 0.00001 3.24581 R3 2.56221 -0.00000 -0.00000 -0.00000 -0.00000 2.56221 R4 2.53301 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65827 0.00000 0.00000 0.00001 0.00001 2.65828 R6 1.84433 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55666 0.00000 0.00000 0.00001 0.00001 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44351 0.00000 0.00000 -0.00000 0.00000 2.44351 R11 2.60745 -0.00001 -0.00000 -0.00001 -0.00001 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49372 0.00000 0.00000 -0.00000 0.00000 2.49372 R14 2.55711 -0.00000 -0.00000 -0.00001 -0.00001 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94769 R17 2.92104 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89435 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84896 0.00000 0.00000 0.00000 0.00000 2.84896 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62917 0.00000 0.00000 0.00001 0.00001 2.62918 R25 2.63381 -0.00000 -0.00000 -0.00001 -0.00001 2.63380 R26 2.05884 -0.00000 -0.00000 -0.00000 -0.00000 2.05884 R27 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61089 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62545 0.00000 0.00000 0.00000 0.00001 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78636 0.00000 0.00000 0.00000 0.00000 2.78636 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61571 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61371 -0.00000 -0.00000 -0.00000 -0.00001 2.61371 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64226 0.00000 0.00000 -0.00000 0.00000 2.64226 R42 2.04190 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61429 -0.00000 0.00000 -0.00001 -0.00001 2.61429 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64021 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71064 -0.00000 -0.00000 0.00000 0.00000 2.71064 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88138 -0.00000 -0.00001 0.00000 -0.00000 1.88138 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90629 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95904 -0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 0.00000 1.87220 A10 1.90348 -0.00000 -0.00000 -0.00001 -0.00001 1.90348 A11 1.92978 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92198 0.00000 -0.00000 0.00001 0.00001 1.92199 A13 1.90834 0.00000 0.00000 0.00000 0.00001 1.90835 A14 1.92732 -0.00000 0.00000 -0.00001 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00001 -0.00000 1.94114 A16 1.97064 0.00000 -0.00000 0.00001 0.00001 1.97064 A17 1.85523 0.00000 -0.00000 0.00001 0.00000 1.85524 A18 1.91647 0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90412 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87306 -0.00000 0.00000 -0.00001 -0.00001 1.87305 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00001 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 0.00000 -0.00000 -0.00001 -0.00001 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90900 0.00000 0.00000 0.00001 0.00001 1.90901 A27 2.14237 -0.00000 -0.00000 -0.00001 -0.00001 2.14236 A28 2.11046 0.00000 0.00000 0.00001 0.00001 2.11047 A29 2.03033 0.00000 0.00000 0.00001 0.00001 2.03034 A30 1.91994 -0.00000 0.00000 -0.00001 -0.00001 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89727 0.00000 0.00000 0.00001 0.00001 1.89728 A35 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A36 1.98292 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18859 -0.00000 -0.00000 -0.00000 -0.00001 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04379 0.00000 0.00000 0.00001 0.00001 2.04380 A41 2.16162 -0.00000 -0.00000 -0.00001 -0.00001 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05583 -0.00000 0.00000 -0.00001 -0.00000 2.05583 A44 2.09671 0.00000 -0.00000 0.00001 0.00001 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99948 A46 2.07256 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11336 0.00000 0.00000 -0.00000 0.00000 2.11337 A50 2.12439 0.00000 -0.00000 0.00000 -0.00000 2.12439 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14355 0.00000 0.00000 0.00002 0.00002 2.14356 A56 2.21028 -0.00000 -0.00000 -0.00002 -0.00002 2.21026 A57 1.92387 -0.00000 -0.00000 -0.00001 -0.00001 1.92387 A58 2.11093 0.00000 0.00000 0.00001 0.00001 2.11094 A59 2.24836 0.00000 0.00000 -0.00000 -0.00000 2.24836 A60 2.06906 -0.00000 -0.00000 -0.00000 -0.00001 2.06906 A61 2.08449 -0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12963 0.00000 0.00000 0.00001 0.00001 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 -0.00000 2.08425 A65 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A66 2.00115 -0.00000 -0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 0.00000 -0.00000 0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A71 2.07497 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00051 D117 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13645 0.00000 -0.00000 -0.00000 -0.00000 3.13644 D120 -0.00343 0.00000 -0.00000 -0.00000 -0.00000 -0.00343 D121 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00204 D122 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-9.639933D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759507 2.566806 2 9 0 -3.543485 -1.054979 1.754663 3 9 0 -7.013359 -1.082403 -1.381491 4 8 0 -0.862305 0.244429 -1.287174 5 7 0 -2.099056 2.037863 0.691392 6 7 0 1.536900 -1.035431 0.247108 7 7 0 -1.809528 2.731352 -0.433625 8 7 0 -3.459839 3.749880 0.707789 9 7 0 8.612133 1.017466 -1.643703 10 6 0 -1.548992 -0.227383 -0.153747 11 6 0 -0.892901 -1.582412 0.254384 12 6 0 -1.400927 0.801132 0.990612 13 6 0 -3.031308 -0.457765 -0.478480 14 6 0 -0.803455 -2.536998 -0.940038 15 6 0 0.470509 -1.411048 0.874567 16 6 0 -3.957863 -0.859302 0.478591 17 6 0 -3.517250 -0.278619 -1.772426 18 6 0 2.641102 -0.991952 1.073359 19 6 0 -5.295854 -1.076258 0.211038 20 6 0 -4.853159 -0.484213 -2.093861 21 6 0 -3.086855 2.660188 1.351882 22 6 0 2.395873 -1.350347 2.367496 23 6 0 -5.720506 -0.879414 -1.091599 24 6 0 3.935181 -0.570501 0.506062 25 6 0 -2.652938 3.745244 -0.378457 26 6 0 5.119551 -0.638267 1.247131 27 6 0 3.985829 -0.088769 -0.805580 28 6 0 6.322658 -0.230478 0.699320 29 6 0 5.185051 0.320650 -1.363013 30 6 0 6.361177 0.252954 -0.611925 31 6 0 7.606768 0.676045 -1.183782 32 1 0 -1.543585 -2.021440 1.015165 33 1 0 -0.341195 1.025358 1.121064 34 1 0 -1.805862 0.414316 1.924124 35 1 0 -0.140060 -2.123366 -1.698855 36 1 0 -1.788622 -2.697746 -1.381990 37 1 0 -0.408810 -3.503401 -0.618898 38 1 0 -1.035510 1.201860 -1.363746 39 1 0 -2.814068 0.022587 -2.538481 40 1 0 -5.978588 -1.386754 0.991314 41 1 0 -5.223663 -0.343421 -3.101808 42 1 0 -3.491662 2.291296 2.283480 43 1 0 3.081608 -1.390914 3.199816 44 1 0 -2.680891 4.504504 -1.146758 45 1 0 5.108804 -1.020539 2.261506 46 1 0 3.068144 -0.040257 -1.378330 47 1 0 7.236236 -0.287185 1.279721 48 1 0 5.216510 0.694766 -2.379843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416026 0.000000 3 F 8.726790 4.677204 0.000000 4 O 4.629818 4.257929 6.293239 0.000000 5 N 5.098579 3.575275 6.179262 2.942903 0.000000 6 N 2.557513 5.299379 8.704106 3.122218 4.781495 7 N 5.972334 4.704415 6.520969 2.794738 1.352929 8 N 7.172524 4.918294 6.351658 4.797421 2.187008 9 N 9.349639 12.790737 15.768139 9.512606 11.010152 10 C 3.871272 2.881830 5.665485 1.406699 2.479550 11 C 2.836180 3.091054 6.355006 2.390541 3.840856 12 C 3.690986 2.935895 6.377615 2.405897 1.451351 13 C 5.018816 2.367682 4.130658 2.419016 2.909614 14 C 3.909432 4.118928 6.393250 2.803624 5.026878 15 C 1.748583 4.124743 7.823432 3.031520 4.304788 16 C 5.218980 1.355861 3.584094 3.730768 3.448770 17 C 6.256457 3.611617 3.608557 2.749142 3.667119 18 C 2.536730 6.222320 9.962083 4.401660 5.638686 19 C 6.514900 2.335386 2.342223 4.862634 4.488653 20 C 7.391065 4.105139 2.351971 4.136252 4.658711 21 C 5.970928 3.764732 6.074187 4.212971 1.341373 22 C 1.717606 5.978192 10.132144 5.149334 5.873132 23 C 7.476113 3.587680 1.340415 4.990330 4.980408 24 C 3.983935 7.597642 11.121845 5.186104 6.576467 25 C 7.105392 5.327796 6.582213 4.035819 2.089620 26 C 4.709792 8.687889 12.422335 6.556253 7.718730 27 C 4.970106 8.011178 11.058984 4.883375 6.617349 28 C 6.082374 9.956622 13.524234 7.469631 8.721852 29 C 6.287449 9.370144 12.278848 6.048312 7.760645 30 C 6.764300 10.267120 13.463047 7.254979 8.744145 31 C 8.194874 11.660148 14.726824 8.480694 9.978669 32 H 2.772980 2.341048 6.045178 3.301374 4.109905 33 H 3.318719 3.870906 7.431233 2.584766 2.073610 34 H 3.408554 2.281859 6.347069 3.351356 2.059489 35 H 4.370602 4.965031 6.958920 2.509497 5.183317 36 H 4.781788 3.951812 5.468749 3.086008 5.178926 37 H 3.809051 4.631927 7.075510 3.833860 5.939646 38 H 5.231651 4.594315 6.399442 0.975981 2.460411 39 H 6.470612 4.486010 4.493738 2.329027 3.873586 40 H 6.910572 2.573423 2.606450 5.833405 5.183505 41 H 8.348636 5.187930 2.590096 4.760242 5.460957 42 H 5.864587 3.388199 6.100509 4.883928 2.130334 43 H 2.453828 6.789195 11.090172 6.193696 6.699849 44 H 8.045407 6.330100 7.073819 4.634135 3.130759 45 H 4.441698 8.667190 12.657887 7.060270 7.985757 46 H 4.893030 7.386402 10.135225 3.941799 5.941572 47 H 6.784526 10.817461 14.517761 8.512222 9.638447 48 H 7.108795 9.843438 12.398578 6.192634 8.046981 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933890 2.250279 0.000000 9 N 7.605819 10.630743 12.598735 0.000000 10 C 3.215021 2.983341 4.495798 10.344954 0.000000 11 C 2.490617 4.463420 5.935325 10.035326 1.559849 12 C 3.543528 2.433342 3.607523 10.356051 1.545744 13 C 4.661405 3.415440 4.392625 11.794226 1.534857 14 C 3.023455 5.387407 7.021151 10.088739 2.551158 15 C 1.293051 4.906059 6.489270 8.861456 2.556732 16 C 5.502456 4.282555 4.641672 12.885309 2.569403 17 C 5.495062 3.710610 4.731128 12.199112 2.548879 18 C 1.379799 5.995173 7.735639 6.861005 4.432522 19 C 6.832971 5.202688 5.187420 14.186467 3.859097 20 C 6.827652 4.728629 5.264801 13.556245 3.840251 21 C 6.021398 2.196512 1.319622 12.187632 3.601389 22 C 2.309340 6.495533 7.940801 7.767763 4.814528 23 C 7.381491 5.363424 5.456993 14.468155 4.325071 24 C 2.456618 6.692304 8.566955 5.386744 5.534369 25 C 6.387560 1.319985 1.353160 11.659479 4.129280 26 C 3.740745 7.886153 9.651563 4.826645 6.826474 27 C 2.828706 6.455819 8.512549 4.829999 5.574796 28 C 4.874005 8.728600 10.561277 3.505541 7.917740 29 C 4.211942 7.456499 9.527958 3.508451 6.863673 30 C 5.066707 8.540179 10.508211 2.591495 7.937974 31 C 6.466831 9.667143 11.640288 1.157089 9.257705 32 H 3.324381 4.975817 6.088896 10.929004 2.141268 33 H 2.921967 2.735594 4.161702 9.370489 2.157146 34 H 4.011010 3.305699 3.916772 11.028499 2.189818 35 H 2.789725 5.287364 7.162953 9.298858 2.822623 36 H 4.059106 5.511346 6.980833 11.047488 2.769241 37 H 3.259851 6.392846 7.979910 10.142282 3.499811 38 H 3.770626 1.950275 4.081793 9.653465 1.941777 39 H 5.273503 3.574484 4.984778 11.504281 2.711063 40 H 7.560412 6.030781 5.727957 15.020410 4.719812 41 H 7.576234 5.313167 5.863380 13.978817 4.712508 42 H 6.363989 3.225815 2.147389 12.788560 4.007216 43 H 3.351265 7.356506 8.684958 7.736063 5.834608 44 H 7.100951 2.100452 2.148386 11.829572 4.965684 45 H 4.100795 8.318878 9.929380 5.628271 7.126626 46 H 2.444816 5.689109 7.831449 5.650223 4.780436 47 H 5.840257 9.688806 11.446879 3.484482 8.901609 48 H 4.840867 7.569720 9.702898 3.489454 7.181775 11 12 13 14 15 11 C 0.000000 12 C 2.545860 0.000000 13 C 2.524817 2.530059 0.000000 14 C 1.531627 3.902243 3.082138 0.000000 15 C 1.507607 2.899910 3.873268 2.486672 0.000000 16 C 3.157079 3.091461 1.391302 3.844147 4.480145 17 C 3.563010 3.644045 1.393746 3.627372 4.918453 18 C 3.675397 4.422669 5.905065 4.278541 2.219603 19 C 4.432162 4.393494 2.446658 4.862138 5.814060 20 C 4.733280 4.804581 2.435015 4.684586 6.165390 21 C 4.900774 2.535539 3.615929 6.121892 5.427488 22 C 3.916010 4.576064 6.192784 4.752223 2.437119 23 C 5.060795 5.081201 2.790249 5.191141 6.517446 24 C 4.939401 5.530842 7.036618 5.330383 3.584169 25 C 5.646426 3.479896 4.221191 6.572863 6.157380 26 C 6.166566 6.682387 8.333475 6.593245 4.727534 27 C 5.211190 5.747640 7.034441 5.380441 4.114461 28 C 7.354590 7.797617 9.430565 7.667399 5.972613 29 C 6.571082 7.010387 8.300415 6.648854 5.498404 30 C 7.532643 7.944739 9.420281 7.695676 6.299089 31 C 8.911415 9.267265 10.721550 9.006381 7.714852 32 H 1.093125 2.826282 2.624762 2.153233 2.109247 33 H 2.802852 1.091021 3.463366 4.141523 2.579864 34 H 2.758341 1.088596 2.834563 4.233025 3.100869 35 H 2.162069 4.168418 3.552865 1.089489 2.739104 36 H 2.173477 4.245197 2.716268 1.091657 3.442573 37 H 2.164987 4.701471 4.021580 1.092158 2.716907 38 H 3.223485 2.416012 2.742492 3.769939 3.755719 39 H 3.750600 3.880413 2.126391 3.626164 4.949005 40 H 5.142524 5.073640 3.421955 5.642268 6.450199 41 H 5.617349 5.715874 3.420723 5.387324 7.026732 42 H 5.086885 2.874590 3.923989 6.397653 5.602784 43 H 4.950653 5.456992 7.195024 5.791858 3.496431 44 H 6.496972 4.463365 5.019313 7.290422 7.000773 45 H 6.353322 6.878245 8.607302 6.892339 4.856941 46 H 4.553446 5.127613 6.179591 4.627644 3.701664 47 H 8.295288 8.710259 10.418389 8.638612 6.870392 48 H 7.032041 7.427096 8.542249 6.982644 6.127819 16 17 18 19 20 16 C 0.000000 17 C 2.366095 0.000000 18 C 6.627043 6.821483 0.000000 19 C 1.381620 2.780969 7.984108 0.000000 20 C 2.749501 1.389332 8.151874 2.420549 0.000000 21 C 3.729357 4.310815 6.798912 4.488009 4.988009 22 C 6.646733 7.297436 1.365055 7.993003 8.555838 23 C 2.360680 2.383027 8.638067 1.384175 1.383114 24 C 7.898374 7.798424 1.474478 9.249586 9.165259 25 C 4.862016 4.345303 7.250907 5.529864 5.066743 26 C 9.112571 9.156494 2.509581 10.475971 10.518598 27 C 8.083629 7.567498 2.480814 9.389264 8.941127 28 C 10.302100 10.145720 3.778041 11.659485 11.522376 29 C 9.400887 8.732513 3.759056 10.690106 10.096911 30 C 10.435944 9.960554 4.269534 11.761396 11.335823 31 C 11.783950 11.180414 5.703922 13.095562 12.546881 32 H 2.732621 3.834506 4.309854 3.952153 4.793996 33 H 4.128560 4.489985 3.600821 5.458350 5.742158 34 H 2.888387 4.132007 4.740979 4.163715 5.122263 35 H 4.573264 3.848885 4.086579 5.596993 5.005613 36 H 3.398123 2.998794 5.344242 4.179430 3.846801 37 H 4.559772 4.625174 4.298032 5.519331 5.571647 38 H 4.022778 2.918539 4.926436 5.081367 4.236786 39 H 3.344954 1.082604 6.620692 3.863493 2.147656 40 H 2.150446 3.863212 8.629117 1.082296 3.405801 41 H 3.832445 2.164094 8.927885 3.393701 1.083075 42 H 3.660770 4.801613 7.060801 4.346326 5.358940 43 H 7.565833 8.336984 2.207949 8.900206 9.581527 44 H 5.748290 4.895837 7.966402 6.310828 5.522956 45 H 9.241712 9.551537 2.738989 10.604925 10.885660 46 H 7.313259 6.601480 2.664369 8.576470 7.965935 47 H 11.237303 11.178244 4.653443 12.602301 12.552823 48 H 9.734213 8.808802 4.626267 10.970824 10.142486 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043361 8.835311 0.000000 24 C 7.775716 2.538221 9.791845 0.000000 25 C 2.087990 7.680873 5.595177 7.925361 0.000000 26 C 8.845105 3.029966 11.092098 1.398752 9.070242 27 C 7.888870 3.766690 9.742682 1.398226 7.678236 28 C 9.865127 4.410958 12.192879 2.419300 9.875692 29 C 9.014906 4.948580 10.974743 2.418629 8.609952 30 C 9.945684 5.212596 12.144110 2.795251 9.669791 31 C 11.167810 6.623539 13.418054 4.229657 10.739185 32 H 4.940921 4.218826 4.815532 5.690456 6.035519 33 H 3.203841 3.832637 6.120541 4.605690 3.871757 34 H 2.648084 4.578776 5.108107 5.995026 4.136967 35 H 6.393198 4.854248 5.749570 4.886782 6.519094 36 H 6.153610 5.777899 4.341701 6.391543 6.577707 37 H 7.003265 4.628222 5.943304 5.360755 7.591889 38 H 3.702616 5.675414 5.133707 5.598680 3.171067 39 H 4.708108 7.286772 3.369637 7.427877 4.306953 40 H 4.986970 8.486861 2.159288 9.959144 6.266867 41 H 5.781259 9.433160 2.138944 9.846456 5.544587 42 H 1.080659 6.923272 5.139290 8.155188 3.146955 43 H 7.607642 1.079182 9.805870 2.942444 8.489356 44 H 3.132014 8.508984 6.182950 8.500582 1.080530 45 H 9.030172 2.734959 11.337424 2.159053 9.482971 46 H 7.254686 4.024859 8.833276 2.140991 6.932571 47 H 10.735848 5.073725 13.185259 3.402320 10.807673 48 H 9.313137 5.888608 11.124565 3.401640 8.674052 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383422 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398054 1.397135 0.000000 31 C 3.717930 3.720104 2.452916 2.454209 1.434407 32 H 6.809137 6.133902 8.073728 7.511036 8.384840 33 H 5.709928 4.865837 6.794257 6.099725 6.965748 34 H 7.037584 6.422465 8.245528 7.725730 8.553251 35 H 6.208692 4.686202 7.148496 5.868800 7.006739 36 H 7.673107 6.362648 8.729955 7.598893 8.701657 37 H 6.500295 5.568430 7.600157 6.816770 7.742285 38 H 6.934517 5.214511 7.774991 6.282668 7.495108 39 H 8.815322 7.018115 9.696761 8.090518 9.378156 40 H 11.126291 10.207997 12.358919 11.536244 12.551048 41 H 11.224182 9.494853 12.156432 10.573822 11.864387 42 H 9.154744 8.433260 10.256207 9.615909 10.469797 43 H 2.921073 4.307714 4.254820 5.307856 5.290297 44 H 9.644983 8.103068 10.338857 8.912040 10.006034 45 H 1.084068 3.396511 2.130273 3.865455 3.383316 46 H 3.385104 1.082839 3.865835 2.147507 3.393732 47 H 2.145852 3.866911 1.083838 3.400127 2.153092 48 H 3.865401 2.146347 3.400131 1.083926 2.151974 31 32 33 34 35 31 C 0.000000 32 H 9.789829 0.000000 33 H 8.282780 3.277184 0.000000 34 H 9.915905 2.613026 1.778630 0.000000 35 H 8.253202 3.057151 4.231650 4.726595 0.000000 36 H 9.984743 2.502755 4.714003 4.540442 1.774280 37 H 9.057393 2.480743 4.851979 4.875164 1.772859 38 H 8.660129 4.038196 2.586021 3.467528 3.459951 39 H 10.528819 4.291920 4.529120 4.591816 3.529930 40 H 13.912156 4.480251 6.133133 4.639572 6.470550 41 H 13.012996 5.771324 6.598840 6.124991 5.565922 42 H 11.739084 4.899319 3.588768 2.548355 6.825062 43 H 6.630635 5.153899 4.677089 5.364103 5.908689 44 H 10.976994 6.968165 4.766724 5.188991 7.119642 45 H 4.581292 6.841743 5.932014 7.070024 6.667178 46 H 4.598918 5.560750 4.359598 5.904978 3.838574 47 H 2.670946 8.953373 7.691905 9.092133 8.164142 48 H 2.672872 8.037583 6.576756 8.241146 6.090851 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971705 4.804897 0.000000 39 H 3.128773 4.680027 2.435972 0.000000 40 H 4.990700 6.172147 6.056505 4.945693 0.000000 41 H 4.505566 6.271612 4.790550 2.501488 4.290932 42 H 6.420791 7.176788 4.530100 5.371917 4.624127 43 H 6.813214 5.588220 6.670775 8.347756 9.325484 44 H 7.261121 8.340715 3.696189 4.694913 7.081884 45 H 7.978882 6.701149 7.472222 9.322011 11.165920 46 H 5.536283 4.965814 4.287545 5.995858 9.448366 47 H 9.713061 8.508557 8.810617 10.755614 13.263627 48 H 7.847083 7.236696 6.354318 8.060222 11.875506 41 42 43 44 45 41 H 0.000000 42 H 6.240423 0.000000 43 H 10.477844 7.589876 0.000000 44 H 5.812941 4.161991 9.319606 0.000000 45 H 11.661196 9.216114 2.264316 10.140104 0.000000 46 H 8.474452 7.866133 4.773246 7.332113 4.286450 47 H 13.207953 11.078985 4.708070 11.278187 2.455133 48 H 10.516476 10.006386 6.327753 8.854578 4.949343 46 47 48 46 H 0.000000 47 H 4.949667 0.000000 48 H 2.481686 4.293708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748938 0.0629338 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3001826230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 -0.000001 0.000008 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2134 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3154 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000396 -0.000001093 -0.000002319 2 9 -0.000000536 -0.000000604 -0.000001011 3 9 -0.000000581 0.000000067 -0.000000030 4 8 0.000001117 -0.000000441 -0.000001435 5 7 -0.000000081 -0.000000495 0.000002809 6 7 0.000002042 0.000001216 -0.000001072 7 7 0.000000369 0.000000732 -0.000000124 8 7 -0.000000527 0.000000000 0.000000043 9 7 0.000000466 0.000001367 -0.000000294 10 6 -0.000000596 -0.000001054 0.000001851 11 6 -0.000000699 0.000000134 0.000000103 12 6 0.000000041 -0.000000809 0.000000527 13 6 -0.000000112 0.000000776 -0.000003742 14 6 0.000000643 -0.000000552 -0.000001911 15 6 0.000000095 -0.000000934 0.000002440 16 6 -0.000001325 -0.000001197 0.000002878 17 6 0.000000330 0.000000728 0.000000804 18 6 -0.000002246 -0.000000835 -0.000001964 19 6 0.000001417 -0.000000315 0.000001333 20 6 -0.000001304 0.000000353 0.000000604 21 6 0.000001329 -0.000003053 0.000001143 22 6 0.000000944 -0.000001064 0.000000659 23 6 0.000001328 0.000000915 -0.000001946 24 6 -0.000000119 0.000000237 -0.000000564 25 6 -0.000001712 0.000001288 0.000003154 26 6 0.000001544 0.000000068 0.000000391 27 6 -0.000000304 0.000000315 -0.000002109 28 6 -0.000000304 -0.000000763 0.000001433 29 6 0.000000065 0.000000631 0.000000456 30 6 0.000000481 0.000001348 -0.000001777 31 6 -0.000001793 -0.000000085 0.000000931 32 1 0.000000895 -0.000000038 -0.000001162 33 1 -0.000000173 -0.000000385 0.000000549 34 1 -0.000000098 -0.000001110 0.000000035 35 1 -0.000000017 0.000000817 -0.000000771 36 1 0.000000324 0.000000756 -0.000000638 37 1 -0.000000327 0.000000546 -0.000001066 38 1 -0.000000436 0.000001099 0.000000771 39 1 0.000000132 0.000000587 0.000000328 40 1 -0.000000110 -0.000000821 -0.000000184 41 1 -0.000000237 0.000000963 -0.000000020 42 1 -0.000000060 0.000000151 0.000001139 43 1 0.000000155 -0.000001305 -0.000000715 44 1 -0.000000025 0.000000212 0.000001689 45 1 0.000000264 -0.000000121 -0.000000900 46 1 0.000000466 0.000000775 0.000000189 47 1 0.000000180 -0.000000168 -0.000000246 48 1 -0.000000506 0.000001161 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002345 RMS 0.000000494 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= -9.95D-10 DEPred=-9.64D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.03D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00282 0.00316 0.00332 0.00501 0.00711 Eigenvalues --- 0.00763 0.00994 0.01269 0.01354 0.01522 Eigenvalues --- 0.01810 0.01830 0.01932 0.02067 0.02107 Eigenvalues --- 0.02120 0.02172 0.02179 0.02208 0.02211 Eigenvalues --- 0.02212 0.02224 0.02234 0.02237 0.02241 Eigenvalues --- 0.02266 0.02274 0.02303 0.02311 0.02321 Eigenvalues --- 0.02461 0.02496 0.02530 0.02652 0.02964 Eigenvalues --- 0.03893 0.04826 0.04879 0.05251 0.05602 Eigenvalues --- 0.05631 0.05711 0.05855 0.06289 0.06561 Eigenvalues --- 0.06992 0.08192 0.08489 0.09379 0.12826 Eigenvalues --- 0.14685 0.15191 0.15903 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16026 0.16112 0.16149 0.16510 0.17100 Eigenvalues --- 0.17891 0.19089 0.20280 0.21936 0.22341 Eigenvalues --- 0.22818 0.23056 0.23456 0.24015 0.24169 Eigenvalues --- 0.24419 0.24623 0.24718 0.25005 0.25028 Eigenvalues --- 0.25074 0.25747 0.25880 0.26235 0.27105 Eigenvalues --- 0.27789 0.27893 0.28756 0.29460 0.31147 Eigenvalues --- 0.31639 0.32751 0.33212 0.34563 0.34654 Eigenvalues --- 0.34731 0.34843 0.34900 0.35106 0.35292 Eigenvalues --- 0.35453 0.35516 0.35531 0.35621 0.35622 Eigenvalues --- 0.35704 0.35714 0.35836 0.36005 0.36159 Eigenvalues --- 0.36419 0.40804 0.42160 0.42631 0.42901 Eigenvalues --- 0.43241 0.44067 0.45075 0.45804 0.46502 Eigenvalues --- 0.46916 0.47115 0.47650 0.48004 0.48250 Eigenvalues --- 0.48625 0.49212 0.49801 0.50363 0.52223 Eigenvalues --- 0.53108 0.53822 0.55169 0.56144 0.61228 Eigenvalues --- 0.63524 0.66594 1.30691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.33944578D-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: 0.85544 0.14456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012461 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30434 -0.00000 0.00000 -0.00001 -0.00001 3.30433 R2 3.24581 0.00000 -0.00000 0.00000 0.00000 3.24581 R3 2.56221 -0.00000 0.00000 -0.00000 -0.00000 2.56221 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00001 0.00001 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00001 0.00001 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44351 0.00000 -0.00000 -0.00000 -0.00000 2.44351 R11 2.60744 -0.00000 0.00000 -0.00001 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49372 0.00000 -0.00000 0.00000 0.00000 2.49372 R14 2.55710 -0.00000 0.00000 -0.00001 -0.00001 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 -0.00000 0.00000 -0.00000 -0.00000 2.94769 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84896 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62918 0.00000 -0.00000 0.00000 0.00000 2.62918 R25 2.63380 -0.00000 0.00000 -0.00000 -0.00000 2.63380 R26 2.05884 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000779 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-5.075337D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739653 -1.759627 2.566747 2 9 0 -3.543445 -1.055057 1.754658 3 9 0 -7.013400 -1.082312 -1.381408 4 8 0 -0.862324 0.244416 -1.287204 5 7 0 -2.099022 2.037843 0.691396 6 7 0 1.536898 -1.035446 0.247088 7 7 0 -1.809496 2.731337 -0.433622 8 7 0 -3.459780 3.749878 0.707811 9 7 0 8.612126 1.017519 -1.643660 10 6 0 -1.548994 -0.227405 -0.153767 11 6 0 -0.892901 -1.582441 0.254333 12 6 0 -1.400908 0.801098 0.990598 13 6 0 -3.031317 -0.457769 -0.478480 14 6 0 -0.803454 -2.536996 -0.940117 15 6 0 0.470508 -1.411095 0.874526 16 6 0 -3.957853 -0.859327 0.478604 17 6 0 -3.517288 -0.278568 -1.772405 18 6 0 2.641094 -0.991980 1.073345 19 6 0 -5.295854 -1.076254 0.211077 20 6 0 -4.853210 -0.484129 -2.093814 21 6 0 -3.086803 2.660180 1.351898 22 6 0 2.395860 -1.350425 2.367469 23 6 0 -5.720534 -0.879354 -1.091542 24 6 0 3.935171 -0.570500 0.506065 25 6 0 -2.652889 3.745242 -0.378439 26 6 0 5.119500 -0.638042 1.247221 27 6 0 3.985861 -0.088970 -0.805650 28 6 0 6.322606 -0.230242 0.699421 29 6 0 5.185085 0.320457 -1.363071 30 6 0 6.361170 0.252980 -0.611902 31 6 0 7.606762 0.676083 -1.183750 32 1 0 -1.543581 -2.021493 1.015105 33 1 0 -0.341172 1.025310 1.121047 34 1 0 -1.805846 0.414274 1.924105 35 1 0 -0.140041 -2.123350 -1.698908 36 1 0 -1.788619 -2.697707 -1.382088 37 1 0 -0.408836 -3.503417 -0.619000 38 1 0 -1.035503 1.201855 -1.363747 39 1 0 -2.814116 0.022654 -2.538464 40 1 0 -5.978570 -1.386771 0.991360 41 1 0 -5.223739 -0.343296 -3.101744 42 1 0 -3.491608 2.291307 2.283504 43 1 0 3.081592 -1.391028 3.199790 44 1 0 -2.680842 4.504508 -1.146735 45 1 0 5.108723 -1.020134 2.261664 46 1 0 3.068208 -0.040624 -1.378464 47 1 0 7.236152 -0.286773 1.279891 48 1 0 5.216575 0.694412 -2.379960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415976 0.000000 3 F 8.726770 4.677204 0.000000 4 O 4.629844 4.257930 6.293236 0.000000 5 N 5.098606 3.575320 6.179239 2.942900 0.000000 6 N 2.557509 5.299344 8.704125 3.122238 4.781467 7 N 5.972364 4.704459 6.520954 2.794729 1.352932 8 N 7.172554 4.918362 6.351623 4.797408 2.187007 9 N 9.349646 12.790702 15.768168 9.512621 11.010097 10 C 3.871280 2.881828 5.665483 1.406702 2.479552 11 C 2.836174 3.091035 6.355021 2.390540 3.840860 12 C 3.691010 2.935910 6.377595 2.405899 1.451352 13 C 5.018811 2.367685 4.130655 2.419015 2.909616 14 C 3.909421 4.118921 6.393299 2.803603 5.026876 15 C 1.748578 4.124708 7.823440 3.031540 4.304786 16 C 5.218951 1.355861 3.584095 3.730768 3.448786 17 C 6.256463 3.611620 3.608557 2.749139 3.667091 18 C 2.536731 6.222274 9.962089 4.401683 5.638653 19 C 6.514870 2.335386 2.342223 4.862633 4.488657 20 C 7.391065 4.105140 2.351970 4.136250 4.658679 21 C 5.970956 3.764801 6.074157 4.212966 1.341372 22 C 1.717608 5.978137 10.132134 5.149361 5.873120 23 C 7.476094 3.587679 1.340417 4.990325 4.980387 24 C 3.983938 7.597597 11.121858 5.186122 6.576419 25 C 7.105424 5.327858 6.582194 4.035810 2.089625 26 C 4.709794 8.687809 12.422332 6.556239 7.718572 27 C 4.970112 8.011176 11.059022 4.883435 6.617422 28 C 6.082375 9.956547 13.524235 7.469619 8.721702 29 C 6.287454 9.370140 12.278890 6.048363 7.760700 30 C 6.764307 10.267082 13.463071 7.254997 8.744093 31 C 8.194882 11.660112 14.726852 8.480711 9.978617 32 H 2.772963 2.341025 6.045185 3.301375 4.109927 33 H 3.318750 3.870909 7.431216 2.584777 2.073610 34 H 3.408578 2.281862 6.347031 3.351357 2.059490 35 H 4.370580 4.965031 6.958996 2.509484 5.183308 36 H 4.781783 3.951822 5.468806 3.085955 5.178911 37 H 3.809044 4.631900 7.075541 3.833850 5.939649 38 H 5.231667 4.594331 6.399451 0.975981 2.460398 39 H 6.470625 4.486010 4.493741 2.329018 3.873544 40 H 6.910528 2.573420 2.606453 5.833404 5.183518 41 H 8.348642 5.187932 2.590094 4.760241 5.460915 42 H 5.864629 3.388291 6.100484 4.883939 2.130340 43 H 2.453830 6.789138 11.090155 6.193728 6.699847 44 H 8.045441 6.330161 7.073803 4.634126 3.130764 45 H 4.441700 8.667081 12.657871 7.060238 7.985521 46 H 4.893038 7.386439 10.135281 3.941910 5.941767 47 H 6.784526 10.817365 14.517752 8.512194 9.638238 48 H 7.108800 9.843458 12.398634 6.192707 8.047110 6 7 8 9 10 6 N 0.000000 7 N 5.084326 0.000000 8 N 6.933858 2.250275 0.000000 9 N 7.605816 10.630689 12.598656 0.000000 10 C 3.215019 2.983343 4.495799 10.344949 0.000000 11 C 2.490618 4.463419 5.935330 10.035323 1.559848 12 C 3.543501 2.433345 3.607524 10.356012 1.545742 13 C 4.661411 3.415444 4.392626 11.794231 1.534858 14 C 3.023468 5.387391 7.021148 10.088741 2.551153 15 C 1.293050 4.906058 6.489268 8.861454 2.556735 16 C 5.502446 4.282577 4.641700 12.885299 2.569401 17 C 5.495090 3.710582 4.731084 12.199143 2.548880 18 C 1.379796 5.995147 7.735600 6.861008 4.432518 19 C 6.832969 5.202699 5.187433 14.186467 3.859095 20 C 6.827683 4.728600 5.264747 13.556285 3.840251 21 C 6.021367 2.196511 1.319622 12.187560 3.601393 22 C 2.309339 6.495530 7.940786 7.767772 4.814528 23 C 7.381505 5.363410 5.456965 14.468175 4.325067 24 C 2.456615 6.692259 8.566894 5.386746 5.534362 25 C 6.387533 1.319986 1.353157 11.659409 4.129285 26 C 3.740753 7.885996 9.651366 4.826645 6.826434 27 C 2.828690 6.455904 8.512631 4.830001 5.574830 28 C 4.874009 8.728449 10.561085 3.505543 7.917704 29 C 4.211930 7.456566 9.528021 3.508451 6.863701 30 C 5.066706 8.540130 10.508140 2.591495 7.937969 31 C 6.466829 9.667092 11.640214 1.157088 9.257701 32 H 3.324378 4.975832 6.088922 10.928998 2.141271 33 H 2.921929 2.735598 4.161701 9.370444 2.157147 34 H 4.010987 3.305703 3.916775 11.028463 2.189813 35 H 2.789724 5.287344 7.162944 9.298846 2.822625 36 H 4.059112 5.511310 6.980818 11.047480 2.769221 37 H 3.259889 6.392837 7.979911 10.142315 3.499808 38 H 3.770618 1.950259 4.081775 9.653449 1.941780 39 H 5.273538 3.574435 4.984715 11.504323 2.711060 40 H 7.560399 6.030802 5.727989 15.020398 4.719809 41 H 7.576276 5.313125 5.863304 13.978876 4.712510 42 H 6.363973 3.225819 2.147382 12.788492 4.007238 43 H 3.351263 7.356515 8.684954 7.736079 5.834611 44 H 7.100927 2.100455 2.148384 11.829503 4.965690 45 H 4.100815 8.318645 9.929085 5.628269 7.126565 46 H 2.444790 5.689331 7.831671 5.650224 4.780514 47 H 5.840264 9.688594 11.446606 3.484485 8.901555 48 H 4.840848 7.569872 9.703058 3.489456 7.181824 11 12 13 14 15 11 C 0.000000 12 C 2.545862 0.000000 13 C 2.524822 2.530053 0.000000 14 C 1.531628 3.902240 3.082153 0.000000 15 C 1.507608 2.899908 3.873272 2.486677 0.000000 16 C 3.157075 3.091459 1.391304 3.844161 4.480132 17 C 3.563027 3.644026 1.393745 3.627409 4.918473 18 C 3.675397 4.422641 5.905065 4.278553 2.219601 19 C 4.432166 4.393485 2.446658 4.862167 5.814053 20 C 4.733300 4.804559 2.435013 4.684634 6.165409 21 C 4.900785 2.535541 3.615933 6.121899 5.427487 22 C 3.916009 4.576054 6.192779 4.752230 2.437118 23 C 5.060806 5.081180 2.790244 5.191183 6.517451 24 C 4.939400 5.530804 7.036619 5.330396 3.584167 25 C 5.646430 3.479900 4.221199 6.572854 6.157381 26 C 6.166578 6.682268 8.333449 6.593320 4.727541 27 C 5.211174 5.747695 7.034475 5.380376 4.114451 28 C 7.354597 7.797507 9.430541 7.667460 5.972615 29 C 6.571068 7.010426 8.300447 6.648800 5.498396 30 C 7.532641 7.944702 9.420286 7.695683 6.299089 31 C 8.911413 9.267229 10.721556 9.006385 7.714852 32 H 1.093126 2.826300 2.624764 2.153235 2.109242 33 H 2.802849 1.091021 3.463364 4.141512 2.579857 34 H 2.758347 1.088597 2.834546 4.233031 3.100867 35 H 2.162066 4.168407 3.552898 1.089488 2.739094 36 H 2.173477 4.245185 2.716272 1.091657 3.442576 37 H 2.164989 4.701474 4.021582 1.092158 2.716925 38 H 3.223480 2.416002 2.742503 3.769923 3.755721 39 H 3.750616 3.880388 2.126386 3.626195 4.949029 40 H 5.142522 5.073634 3.421955 5.642291 6.450182 41 H 5.617374 5.715849 3.420721 5.387381 7.026760 42 H 5.086919 2.874606 3.924009 6.397688 5.602800 43 H 4.950651 5.456991 7.195019 5.791861 3.496429 44 H 6.496975 4.463370 5.019322 7.290409 7.000776 45 H 6.353350 6.878066 8.607259 6.892468 4.856958 46 H 4.553417 5.127762 6.179659 4.627503 3.701647 47 H 8.295301 8.710106 10.418351 8.638704 6.870397 48 H 7.032016 7.427187 8.542299 6.982542 6.127804 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627021 6.821504 0.000000 19 C 1.381620 2.780971 7.984093 0.000000 20 C 2.749503 1.389333 8.151895 2.420551 0.000000 21 C 3.729384 4.310780 6.798872 4.488020 4.987966 22 C 6.646703 7.297449 1.365057 7.992976 8.555848 23 C 2.360679 2.383026 8.638069 1.384174 1.383113 24 C 7.898355 7.798449 1.474479 9.249575 9.165286 25 C 4.862048 4.345270 7.250877 5.529884 5.066705 26 C 9.112523 9.156499 2.509583 10.475936 10.518610 27 C 8.083647 7.567549 2.480816 9.389286 8.941179 28 C 10.302056 10.145727 3.778042 11.659453 11.522391 29 C 9.400903 8.732565 3.759057 10.690128 10.096966 30 C 10.435932 9.960585 4.269538 11.761393 11.335860 31 C 11.783939 11.180446 5.703926 13.095561 12.546920 32 H 2.732613 3.834517 4.309848 3.952150 4.794007 33 H 4.128555 4.489975 3.600784 5.458341 5.742144 34 H 2.888367 4.131979 4.740951 4.163687 5.122228 35 H 4.573292 3.848951 4.086575 5.597040 5.005693 36 H 3.398146 2.998813 5.344250 4.179472 3.846843 37 H 4.559766 4.625199 4.298072 5.519338 5.571681 38 H 4.022792 2.918546 4.926429 5.081382 4.236794 39 H 3.344955 1.082604 6.620723 3.863496 2.147661 40 H 2.150445 3.863214 8.629090 1.082296 3.405803 41 H 3.832447 2.164095 8.927920 3.393702 1.083074 42 H 3.660812 4.801596 7.060772 4.346346 5.358910 43 H 7.565801 8.336996 2.207950 8.900173 9.581533 44 H 5.748323 4.895807 7.966376 6.310852 5.522920 45 H 9.241643 9.551529 2.738994 10.604871 10.885660 46 H 7.313310 6.601557 2.664371 8.576520 7.966008 47 H 11.237243 11.178240 4.653444 12.602254 12.552828 48 H 9.734250 8.808869 4.626267 10.970865 10.142554 21 22 23 24 25 21 C 0.000000 22 C 6.868474 0.000000 23 C 5.043336 8.835299 0.000000 24 C 7.775657 2.538225 9.791853 0.000000 25 C 2.087991 7.680866 5.595163 7.925309 0.000000 26 C 8.844921 3.029961 11.092087 1.398753 9.070060 27 C 7.888942 3.766704 9.742717 1.398226 7.678326 28 C 9.864950 4.410956 12.192872 2.419299 9.875514 29 C 9.014959 4.948592 10.974781 2.418628 8.610023 30 C 9.945618 5.212605 12.144127 2.795254 9.669730 31 C 11.167743 6.623549 13.418074 4.229660 10.739121 32 H 4.940954 4.218816 4.815535 5.690450 6.035541 33 H 3.203838 3.832627 6.120525 4.605641 3.871760 34 H 2.648087 4.578763 5.108070 5.994990 4.136973 35 H 6.393198 4.854238 5.749637 4.886778 6.519081 36 H 6.153610 5.777907 4.341749 6.391549 6.577680 37 H 7.003276 4.628250 5.943327 5.360800 7.591884 38 H 3.702603 5.675418 5.133716 5.598665 3.171054 39 H 4.708059 7.286795 3.369639 7.427912 4.306897 40 H 4.986995 8.486818 2.159290 9.959120 6.266902 41 H 5.781201 9.433180 2.138943 9.846499 5.544529 42 H 1.080660 6.923261 5.139274 8.155139 3.146954 43 H 7.607633 1.079182 9.805853 2.942451 8.489362 44 H 3.132015 8.508982 6.182940 8.500535 1.080530 45 H 9.029896 2.734943 11.337399 2.159056 9.482699 46 H 7.254886 4.024878 8.833333 2.140991 6.932805 47 H 10.735600 5.073718 13.185240 3.402320 10.807420 48 H 9.313274 5.888623 11.124617 3.401638 8.674221 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781483 1.384373 2.418904 0.000000 30 C 2.406658 2.407606 1.398055 1.397134 0.000000 31 C 3.717931 3.720107 2.452919 2.454209 1.434407 32 H 6.809145 6.133882 8.073731 7.511018 8.384835 33 H 5.709781 4.865901 6.794125 6.099769 6.965702 34 H 7.037469 6.422514 8.245423 7.725766 8.553216 35 H 6.208751 4.686115 7.148542 5.868727 7.006731 36 H 7.673174 6.362578 8.730008 7.598831 8.701655 37 H 6.500436 5.568361 7.600278 6.816716 7.742323 38 H 6.934439 5.214576 7.774918 6.282722 7.495093 39 H 8.815339 7.018176 9.696781 8.090579 9.378197 40 H 11.126241 10.208007 12.358873 11.536255 12.551033 41 H 11.224213 9.494917 12.156468 10.573891 11.864442 42 H 9.154571 8.433335 10.256039 9.615965 10.469738 43 H 2.921059 4.307738 4.254815 5.307878 5.290311 44 H 9.644801 8.103167 10.338677 8.912121 10.005974 45 H 1.084069 3.396513 2.130269 3.865452 3.383316 46 H 3.385104 1.082839 3.865834 2.147508 3.393733 47 H 2.145850 3.866911 1.083839 3.400125 2.153092 48 H 3.865398 2.146345 3.400129 1.083927 2.151974 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282736 3.277196 0.000000 34 H 9.915871 2.613049 1.778633 0.000000 35 H 8.253191 3.057149 4.231626 4.726591 0.000000 36 H 9.984737 2.502767 4.713984 4.540444 1.774280 37 H 9.057427 2.480735 4.851980 4.875174 1.772861 38 H 8.660115 4.038199 2.586014 3.467519 3.459939 39 H 10.528862 4.291928 4.529106 4.591786 3.529995 40 H 13.912143 4.480242 6.133124 4.639548 6.470589 41 H 13.013054 5.771339 6.598826 6.124954 5.566015 42 H 11.739022 4.899377 3.588774 2.548375 6.825087 43 H 6.630651 5.153887 4.677090 5.364097 5.908676 44 H 10.976931 6.968185 4.766730 5.188998 7.119626 45 H 4.581291 6.841767 5.931796 7.069847 6.667289 46 H 4.598919 5.560719 4.359776 5.905107 3.838397 47 H 2.670949 8.953383 7.691725 9.091986 8.164219 48 H 2.672873 8.037556 6.576861 8.241229 6.090726 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971663 4.804888 0.000000 39 H 3.128773 4.680053 2.435968 0.000000 40 H 4.990742 6.172146 6.056519 4.945696 0.000000 41 H 4.505610 6.271656 4.790557 2.501496 4.290934 42 H 6.420826 7.176827 4.530099 5.371886 4.624162 43 H 6.813220 5.588241 6.670786 8.347780 9.325434 44 H 7.261086 8.340706 3.696180 4.694858 7.081923 45 H 7.979004 6.701372 7.472106 9.322018 11.165849 46 H 5.536141 4.965637 4.287705 5.995944 9.448405 47 H 9.713147 8.508727 8.810512 10.755625 13.263564 48 H 7.846971 7.236574 6.354421 8.060296 11.875538 41 42 43 44 45 41 H 0.000000 42 H 6.240377 0.000000 43 H 10.477862 7.589870 0.000000 44 H 5.812881 4.161988 9.319617 0.000000 45 H 11.661219 9.215846 2.264267 10.139831 0.000000 46 H 8.474531 7.866327 4.773277 7.332360 4.286452 47 H 13.207982 11.078744 4.708053 11.277928 2.455127 48 H 10.516556 10.006519 6.327782 8.854765 4.949341 46 47 48 46 H 0.000000 47 H 4.949667 0.000000 48 H 2.481684 4.293708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748943 0.0629340 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3005434455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000000 -0.000011 0.000004 Rot= 1.000000 -0.000005 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2505 962. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3036 264. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000880 0.000000448 -0.000000422 2 9 -0.000000280 -0.000000396 -0.000001084 3 9 0.000000530 0.000000228 0.000000208 4 8 0.000001120 -0.000000492 0.000000019 5 7 0.000000982 0.000000106 0.000000316 6 7 0.000001467 0.000001887 -0.000002718 7 7 0.000000931 0.000000141 0.000000912 8 7 -0.000001273 0.000001832 0.000002331 9 7 0.000001944 0.000001575 -0.000001108 10 6 -0.000000385 0.000000486 -0.000001082 11 6 -0.000000580 -0.000001262 0.000000539 12 6 -0.000000281 -0.000000332 0.000001933 13 6 0.000000355 0.000000141 -0.000000387 14 6 0.000000447 0.000000224 -0.000001213 15 6 -0.000001518 -0.000001941 0.000000844 16 6 -0.000002060 -0.000001179 0.000000947 17 6 0.000000045 0.000000445 0.000000440 18 6 -0.000000944 -0.000000172 -0.000000435 19 6 0.000003001 -0.000000213 0.000002024 20 6 -0.000000068 0.000000644 0.000000302 21 6 -0.000000865 -0.000001809 0.000001532 22 6 0.000000542 -0.000002078 -0.000000450 23 6 -0.000001351 0.000000375 -0.000002196 24 6 -0.000000414 0.000000130 -0.000000323 25 6 -0.000001171 -0.000001049 0.000002159 26 6 0.000000349 -0.000000567 0.000001452 27 6 0.000000313 0.000000092 -0.000001103 28 6 0.000002025 -0.000000312 0.000001201 29 6 -0.000000530 0.000001251 -0.000001515 30 6 0.000000165 0.000000769 -0.000001215 31 6 -0.000003469 -0.000000095 0.000002054 32 1 0.000000359 0.000000223 -0.000001666 33 1 -0.000000114 -0.000000650 0.000000708 34 1 0.000000440 -0.000000681 -0.000000125 35 1 0.000000002 0.000000420 -0.000001134 36 1 0.000000442 0.000000645 -0.000000685 37 1 -0.000000106 0.000000610 -0.000001036 38 1 -0.000000594 0.000000646 0.000000508 39 1 -0.000000442 0.000000669 0.000000055 40 1 -0.000000463 -0.000000742 -0.000000425 41 1 -0.000000276 0.000000958 -0.000000111 42 1 0.000000586 -0.000001140 0.000000700 43 1 -0.000000150 -0.000001587 -0.000000723 44 1 0.000000252 -0.000000132 0.000001689 45 1 0.000000269 0.000000047 -0.000001541 46 1 0.000000420 0.000000954 0.000000187 47 1 -0.000000210 -0.000000186 -0.000000552 48 1 -0.000000323 0.000001070 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003469 RMS 0.000001052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002756 RMS 0.000000517 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= -7.19D-10 DEPred=-5.08D-10 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.66D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00174 0.00296 0.00330 0.00502 0.00703 Eigenvalues --- 0.00719 0.00995 0.01270 0.01325 0.01518 Eigenvalues --- 0.01814 0.01864 0.01977 0.02101 0.02120 Eigenvalues --- 0.02172 0.02173 0.02203 0.02208 0.02212 Eigenvalues --- 0.02222 0.02229 0.02237 0.02241 0.02266 Eigenvalues --- 0.02273 0.02280 0.02307 0.02312 0.02323 Eigenvalues --- 0.02456 0.02499 0.02530 0.02907 0.02954 Eigenvalues --- 0.03892 0.04821 0.04921 0.05273 0.05608 Eigenvalues --- 0.05640 0.05702 0.05866 0.06321 0.06553 Eigenvalues --- 0.07053 0.08273 0.08449 0.09379 0.12813 Eigenvalues --- 0.14668 0.15234 0.15953 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16069 0.16100 0.16317 0.16637 0.17090 Eigenvalues --- 0.17905 0.19028 0.20568 0.21965 0.22312 Eigenvalues --- 0.22804 0.22946 0.23538 0.24018 0.24251 Eigenvalues --- 0.24462 0.24721 0.24809 0.25001 0.25033 Eigenvalues --- 0.25303 0.25659 0.25820 0.26372 0.27093 Eigenvalues --- 0.27620 0.27923 0.28721 0.29503 0.31250 Eigenvalues --- 0.31748 0.32846 0.33349 0.34562 0.34653 Eigenvalues --- 0.34731 0.34768 0.34910 0.35165 0.35258 Eigenvalues --- 0.35491 0.35515 0.35543 0.35622 0.35679 Eigenvalues --- 0.35712 0.35725 0.35867 0.36001 0.36152 Eigenvalues --- 0.36655 0.40854 0.42156 0.42501 0.42970 Eigenvalues --- 0.43265 0.43686 0.45023 0.45803 0.46425 Eigenvalues --- 0.46941 0.47099 0.47665 0.48047 0.48154 Eigenvalues --- 0.48830 0.49153 0.49651 0.50673 0.52741 Eigenvalues --- 0.53140 0.53375 0.55708 0.56121 0.61267 Eigenvalues --- 0.63318 0.67841 1.31263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.88264423D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74232663D-03 Quartic linear search produced a step of 0.15385. Iteration 1 RMS(Cart)= 0.00008578 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 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24581 -0.00000 0.00000 -0.00000 -0.00000 3.24581 R3 2.56221 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R10 2.44351 0.00000 -0.00000 0.00000 0.00000 2.44351 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49372 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94769 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62918 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63380 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78636 0.00000 0.00000 0.00000 0.00000 2.78636 R34 2.61571 0.00000 -0.00000 0.00000 0.00000 2.61571 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64226 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04833 R51 2.71064 -0.00000 0.00000 -0.00000 -0.00000 2.71064 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88138 -0.00000 0.00000 -0.00000 -0.00000 1.88138 A3 2.10050 0.00000 -0.00000 -0.00000 -0.00000 2.10050 A4 1.90628 0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95904 -0.00000 0.00000 -0.00000 -0.00000 1.95904 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 -0.00000 1.92977 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A15 1.94113 0.00000 -0.00000 0.00000 -0.00000 1.94113 A16 1.97064 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89309 0.00000 -0.00000 0.00000 -0.00000 1.89309 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87617 A24 1.89475 -0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94205 -0.00000 -0.00000 -0.00000 -0.00000 1.94205 A26 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A27 2.14235 0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03035 -0.00000 0.00000 -0.00000 0.00000 2.03035 A30 1.91993 0.00000 -0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07778 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13060 0.00000 -0.00000 0.00000 0.00000 2.13060 A43 2.05582 0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09673 -0.00000 0.00000 0.00000 0.00000 2.09673 A45 1.99948 0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11336 0.00000 -0.00000 0.00000 0.00000 2.11336 A50 2.12439 -0.00000 0.00000 -0.00000 0.00000 2.12439 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14358 -0.00000 0.00000 0.00000 0.00000 2.14358 A56 2.21025 0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92386 0.00000 -0.00000 0.00000 -0.00000 1.92386 A58 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A59 2.24836 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06906 A61 2.08449 0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07490 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00115 0.00000 -0.00000 0.00000 0.00000 2.00115 A67 2.12533 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07497 A72 2.10714 0.00000 -0.00000 0.00000 0.00000 2.10714 A73 2.07250 -0.00000 0.00000 0.00000 0.00000 2.07250 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A77 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A78 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A79 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 -0.00000 0.00000 0.00000 2.09182 A82 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14037 A85 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D1 0.00638 -0.00000 0.00000 -0.00004 -0.00003 0.00634 D2 3.12451 -0.00000 0.00000 -0.00003 -0.00002 3.12449 D3 -0.00481 0.00000 -0.00000 0.00004 0.00004 -0.00477 D4 3.13118 0.00000 0.00000 0.00003 0.00003 3.13122 D5 -2.79974 0.00000 0.00000 0.00001 0.00001 -2.79973 D6 -0.71849 -0.00000 0.00001 0.00001 0.00001 -0.71848 D7 1.40390 -0.00000 0.00000 0.00001 0.00001 1.40392 D8 3.11048 -0.00000 -0.00000 -0.00000 -0.00000 3.11047 D9 0.00171 -0.00000 -0.00000 0.00000 0.00000 0.00171 D10 -0.99011 -0.00000 0.00000 -0.00000 -0.00000 -0.99011 D11 1.09651 0.00000 0.00000 0.00000 0.00000 1.09651 D12 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D13 2.11078 -0.00000 0.00000 -0.00001 -0.00001 2.11078 D14 -2.08578 0.00000 0.00000 -0.00000 -0.00000 -2.08578 D15 -0.02336 -0.00000 0.00000 -0.00000 -0.00000 -0.02336 D16 -0.00629 -0.00000 0.00000 -0.00001 -0.00001 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11069 -0.00000 0.00000 -0.00001 -0.00001 -3.11070 D19 0.03578 0.00000 0.00000 0.00001 0.00001 0.03579 D20 -0.00603 0.00000 -0.00000 0.00002 0.00002 -0.00601 D21 -3.12295 0.00000 -0.00000 0.00001 0.00001 -3.12294 D22 0.00222 0.00000 0.00000 0.00001 0.00001 0.00223 D23 -3.13343 -0.00000 -0.00000 -0.00001 -0.00002 -3.13345 D24 0.00339 0.00000 -0.00000 0.00001 0.00001 0.00340 D25 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00776 0.00000 -0.00000 0.00002 0.00002 0.00778 D27 -3.13894 0.00000 -0.00000 0.00000 0.00000 -3.13894 D28 -0.00703 -0.00000 0.00000 -0.00002 -0.00002 -0.00705 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D30 -0.89724 0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26635 -0.00000 0.00000 0.00000 0.00001 1.26636 D32 -2.96777 0.00000 0.00000 0.00000 0.00001 -2.96776 D33 -2.96655 -0.00000 0.00000 -0.00000 0.00000 -2.96655 D34 -0.80296 -0.00000 0.00000 -0.00000 0.00000 -0.80296 D35 1.24610 -0.00000 0.00000 0.00000 0.00000 1.24611 D36 1.19602 0.00000 0.00000 0.00000 0.00000 1.19602 D37 -2.92358 -0.00000 0.00000 0.00000 0.00001 -2.92357 D38 -0.87451 0.00000 0.00000 0.00000 0.00001 -0.87451 D39 1.17672 0.00000 -0.00000 0.00000 0.00000 1.17673 D40 -0.90892 0.00000 -0.00000 0.00000 -0.00000 -0.90892 D41 -3.01063 0.00000 -0.00000 0.00000 0.00000 -3.01063 D42 -3.05644 0.00000 -0.00000 0.00000 0.00000 -3.05644 D43 1.14110 -0.00000 -0.00000 -0.00000 -0.00000 1.14110 D44 -0.96061 -0.00000 -0.00000 0.00000 -0.00000 -0.96062 D45 -0.94716 0.00000 -0.00000 0.00000 0.00000 -0.94716 D46 -3.03280 -0.00000 -0.00000 -0.00000 -0.00000 -3.03280 D47 1.14867 -0.00000 -0.00000 -0.00000 -0.00000 1.14867 D48 -3.08337 -0.00000 -0.00000 0.00001 0.00001 -3.08336 D49 0.06538 -0.00000 -0.00000 0.00001 0.00000 0.06538 D50 1.14230 0.00000 -0.00000 0.00001 0.00001 1.14231 D51 -1.99214 0.00000 -0.00000 0.00001 0.00000 -1.99214 D52 -0.97510 0.00000 -0.00000 0.00001 0.00001 -0.97509 D53 2.17365 0.00000 -0.00001 0.00001 0.00001 2.17365 D54 1.12243 -0.00000 0.00000 0.00001 0.00001 1.12245 D55 -0.97925 -0.00000 0.00000 0.00001 0.00001 -0.97924 D56 -3.07045 0.00000 0.00000 0.00001 0.00001 -3.07043 D57 -1.07160 0.00000 0.00000 0.00001 0.00001 -1.07159 D58 3.10990 0.00000 0.00000 0.00001 0.00001 3.10991 D59 1.01870 0.00000 0.00000 0.00001 0.00001 1.01872 D60 -3.11983 -0.00000 0.00000 0.00001 0.00001 -3.11982 D61 1.06167 -0.00000 0.00001 0.00001 0.00001 1.06168 D62 -1.02953 0.00000 0.00000 0.00001 0.00001 -1.02951 D63 1.94780 -0.00000 0.00000 0.00001 0.00001 1.94781 D64 -1.22016 -0.00000 0.00000 0.00002 0.00002 -1.22014 D65 -2.15829 0.00000 0.00000 0.00001 0.00001 -2.15828 D66 0.95693 0.00000 0.00000 0.00002 0.00002 0.95695 D67 -0.09076 0.00000 0.00000 0.00001 0.00001 -0.09075 D68 3.02447 0.00000 0.00000 0.00002 0.00002 3.02449 D69 0.00245 0.00000 -0.00000 -0.00000 -0.00000 0.00245 D70 -3.13883 -0.00000 -0.00000 -0.00000 -0.00001 -3.13883 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D74 0.00543 0.00000 0.00000 0.00000 0.00001 0.00544 D75 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 -0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 -0.00000 0.00000 0.00000 0.00169 D80 -3.13965 0.00000 -0.00000 0.00000 -0.00000 -3.13965 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00857 D85 0.00262 -0.00000 0.00000 -0.00003 -0.00003 0.00258 D86 -3.13281 -0.00000 -0.00000 -0.00003 -0.00003 -3.13284 D87 3.13772 -0.00000 0.00000 -0.00001 -0.00001 3.13771 D88 0.00229 -0.00000 -0.00000 -0.00000 -0.00001 0.00228 D89 -3.02216 -0.00000 -0.00003 -0.00014 -0.00017 -3.02233 D90 0.12039 -0.00000 -0.00003 -0.00014 -0.00017 0.12022 D91 0.12617 -0.00000 -0.00003 -0.00016 -0.00019 0.12598 D92 -3.01447 -0.00000 -0.00003 -0.00016 -0.00019 -3.01466 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D101 -3.13486 -0.00000 -0.00000 -0.00001 -0.00001 -3.13487 D102 0.01533 -0.00000 -0.00000 -0.00002 -0.00002 0.01530 D103 0.00579 -0.00000 -0.00000 -0.00001 -0.00001 0.00577 D104 -3.12722 -0.00000 -0.00000 -0.00002 -0.00002 -3.12724 D105 3.13581 0.00000 0.00000 0.00001 0.00001 3.13582 D106 -0.00432 0.00000 0.00000 0.00001 0.00001 -0.00430 D107 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D108 3.13820 0.00000 0.00000 0.00001 0.00001 3.13822 D109 -0.00284 0.00000 0.00000 0.00001 0.00001 -0.00284 D110 -3.14038 0.00000 -0.00000 0.00000 -0.00000 -3.14038 D111 3.13028 0.00000 0.00000 0.00001 0.00002 3.13030 D112 -0.00726 0.00000 0.00000 0.00001 0.00001 -0.00725 D113 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14109 -0.00000 -0.00000 -0.00001 -0.00001 3.14109 D116 0.00051 -0.00000 -0.00000 -0.00001 -0.00001 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D120 -0.00342 0.00000 0.00000 0.00000 0.00000 -0.00342 D121 0.00203 -0.00000 -0.00000 -0.00000 -0.00001 0.00203 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000570 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-3.565242D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759667 2.566715 2 9 0 -3.543445 -1.055059 1.754654 3 9 0 -7.013414 -1.082278 -1.381395 4 8 0 -0.862330 0.244427 -1.287213 5 7 0 -2.099022 2.037835 0.691421 6 7 0 1.536896 -1.035421 0.247076 7 7 0 -1.809498 2.731344 -0.433589 8 7 0 -3.459776 3.749874 0.707868 9 7 0 8.612139 1.017505 -1.643655 10 6 0 -1.548997 -0.227404 -0.153776 11 6 0 -0.892900 -1.582442 0.254308 12 6 0 -1.400906 0.801085 0.990602 13 6 0 -3.031323 -0.457763 -0.478484 14 6 0 -0.803453 -2.536982 -0.940154 15 6 0 0.470509 -1.411101 0.874503 16 6 0 -3.957856 -0.859322 0.478603 17 6 0 -3.517299 -0.278553 -1.772406 18 6 0 2.641094 -0.991986 1.073332 19 6 0 -5.295860 -1.076239 0.211082 20 6 0 -4.853225 -0.484105 -2.093809 21 6 0 -3.086804 2.660159 1.351932 22 6 0 2.395867 -1.350493 2.367441 23 6 0 -5.720545 -0.879329 -1.091535 24 6 0 3.935174 -0.570496 0.506061 25 6 0 -2.652895 3.745247 -0.378389 26 6 0 5.119474 -0.637880 1.247279 27 6 0 3.985896 -0.089117 -0.805708 28 6 0 6.322584 -0.230088 0.699482 29 6 0 5.185124 0.320305 -1.363127 30 6 0 6.361180 0.252976 -0.611899 31 6 0 7.606774 0.676072 -1.183744 32 1 0 -1.543578 -2.021504 1.015074 33 1 0 -0.341171 1.025297 1.121055 34 1 0 -1.805844 0.414247 1.924103 35 1 0 -0.140033 -2.123332 -1.698937 36 1 0 -1.788617 -2.697680 -1.382131 37 1 0 -0.408846 -3.503410 -0.619045 38 1 0 -1.035499 1.201869 -1.363741 39 1 0 -2.814129 0.022668 -2.538466 40 1 0 -5.978574 -1.386757 0.991366 41 1 0 -5.223758 -0.343264 -3.101737 42 1 0 -3.491607 2.291277 2.283535 43 1 0 3.081604 -1.391154 3.199753 44 1 0 -2.680847 4.504524 -1.146674 45 1 0 5.108674 -1.019832 2.261774 46 1 0 3.068266 -0.040880 -1.378566 47 1 0 7.236105 -0.286496 1.280001 48 1 0 5.216637 0.694140 -2.380059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415977 0.000000 3 F 8.726769 4.677204 0.000000 4 O 4.629849 4.257933 6.293238 0.000000 5 N 5.098610 3.575306 6.179233 2.942908 0.000000 6 N 2.557509 5.299344 8.704132 3.122233 4.781448 7 N 5.972368 4.704448 6.520951 2.794738 1.352933 8 N 7.172556 4.918347 6.351619 4.797419 2.187007 9 N 9.349649 12.790710 15.768189 9.512638 11.010115 10 C 3.871282 2.881830 5.665485 1.406703 2.479554 11 C 2.836171 3.091045 6.355028 2.390538 3.840859 12 C 3.691014 2.935902 6.377591 2.405904 1.451352 13 C 5.018811 2.367686 4.130655 2.419017 2.909617 14 C 3.909415 4.118937 6.393315 2.803596 5.026876 15 C 1.748577 4.124713 7.823445 3.031542 4.304783 16 C 5.218950 1.355860 3.584095 3.730771 3.448778 17 C 6.256462 3.611620 3.608557 2.749142 3.667097 18 C 2.536731 6.222275 9.962097 4.401690 5.638649 19 C 6.514868 2.335385 2.342224 4.862636 4.488647 20 C 7.391064 4.105141 2.351970 4.136253 4.658681 21 C 5.970958 3.764778 6.074141 4.212972 1.341371 22 C 1.717607 5.978145 10.132141 5.149380 5.873145 23 C 7.476092 3.587678 1.340418 4.990327 4.980381 24 C 3.983939 7.597600 11.121870 5.186133 6.576417 25 C 7.105427 5.327841 6.582184 4.035817 2.089623 26 C 4.709793 8.687787 12.422335 6.556226 7.718492 27 C 4.970117 8.011210 11.059051 4.883482 6.617518 28 C 6.082375 9.956530 13.524242 7.469612 8.721639 29 C 6.287460 9.370171 12.278922 6.048407 7.760790 30 C 6.764309 10.267090 13.463090 7.255014 8.744106 31 C 8.194884 11.660120 14.726873 8.480729 9.978633 32 H 2.772958 2.341039 6.045189 3.301373 4.109926 33 H 3.318755 3.870902 7.431215 2.584786 2.073610 34 H 3.408579 2.281848 6.347022 3.351359 2.059489 35 H 4.370571 4.965049 6.959022 2.509484 5.183315 36 H 4.781779 3.951841 5.468824 3.085937 5.178906 37 H 3.809037 4.631910 7.075548 3.833846 5.939647 38 H 5.231667 4.594334 6.399462 0.975982 2.460408 39 H 6.470623 4.486010 4.493742 2.329019 3.873557 40 H 6.910526 2.573419 2.606453 5.833407 5.183504 41 H 8.348642 5.187932 2.590094 4.760245 5.460920 42 H 5.864632 3.388269 6.100469 4.883947 2.130342 43 H 2.453828 6.789150 11.090163 6.193756 6.699894 44 H 8.045444 6.330146 7.073796 4.634133 3.130762 45 H 4.441698 8.667039 12.657867 7.060209 7.985375 46 H 4.893047 7.386498 10.135324 3.941996 5.941949 47 H 6.784523 10.817333 14.517752 8.512175 9.638130 48 H 7.108806 9.843505 12.398675 6.192769 8.047258 6 7 8 9 10 6 N 0.000000 7 N 5.084307 0.000000 8 N 6.933838 2.250276 0.000000 9 N 7.605816 10.630712 12.598676 0.000000 10 C 3.215013 2.983345 4.495803 10.344961 0.000000 11 C 2.490621 4.463419 5.935331 10.035326 1.559847 12 C 3.543483 2.433345 3.607525 10.356024 1.545743 13 C 4.661411 3.415447 4.392632 11.794247 1.534859 14 C 3.023481 5.387393 7.021152 10.088740 2.551152 15 C 1.293051 4.906056 6.489265 8.861456 2.556735 16 C 5.502447 4.282572 4.641694 12.885311 2.569402 17 C 5.495093 3.710592 4.731098 12.199165 2.548881 18 C 1.379797 5.995146 7.735594 6.861010 4.432521 19 C 6.832972 5.202693 5.187424 14.186481 3.859096 20 C 6.827689 4.728606 5.264757 13.556308 3.840253 21 C 6.021347 2.196512 1.319623 12.187581 3.601392 22 C 2.309339 6.495557 7.940811 7.767776 4.814541 23 C 7.381510 5.363407 5.456963 14.468194 4.325068 24 C 2.456617 6.692260 8.566890 5.386746 5.534367 25 C 6.387514 1.319986 1.353157 11.659437 4.129285 26 C 3.740764 7.885915 9.651263 4.826646 6.826416 27 C 2.828683 6.456011 8.512743 4.829999 5.574870 28 C 4.874017 8.728384 10.561000 3.505544 7.917691 29 C 4.211926 7.456668 9.528130 3.508449 6.863738 30 C 5.066708 8.540146 10.508152 2.591494 7.937981 31 C 6.466829 9.667113 11.640232 1.157088 9.257713 32 H 3.324380 4.975832 6.088923 10.928999 2.141269 33 H 2.921906 2.735599 4.161699 9.370457 2.157149 34 H 4.010968 3.305703 3.916775 11.028472 2.189810 35 H 2.789733 5.287353 7.162957 9.298841 2.822631 36 H 4.059120 5.511304 6.980817 11.047475 2.769212 37 H 3.259916 6.392839 7.979912 10.142321 3.499805 38 H 3.770599 1.950269 4.081790 9.653459 1.941781 39 H 5.273539 3.574453 4.984737 11.504347 2.711060 40 H 7.560403 6.030792 5.727974 15.020410 4.719810 41 H 7.576284 5.313135 5.863318 13.978904 4.712512 42 H 6.363955 3.225820 2.147381 12.788510 4.007240 43 H 3.351264 7.356565 8.685005 7.736088 5.834633 44 H 7.100908 2.100453 2.148384 11.829532 4.965690 45 H 4.100835 8.318498 9.928899 5.628267 7.126528 46 H 2.444774 5.689533 7.831880 5.650220 4.780587 47 H 5.840275 9.688483 11.446462 3.484488 8.901530 48 H 4.840838 7.570041 9.703244 3.489455 7.181878 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524825 2.530054 0.000000 14 C 1.531629 3.902238 3.082158 0.000000 15 C 1.507608 2.899903 3.873274 2.486678 0.000000 16 C 3.157082 3.091454 1.391305 3.844174 4.480135 17 C 3.563028 3.644029 1.393744 3.627411 4.918476 18 C 3.675399 4.422637 5.905070 4.278557 2.219602 19 C 4.432173 4.393479 2.446659 4.862183 5.814057 20 C 4.733304 4.804560 2.435013 4.684642 6.165414 21 C 4.900781 2.535540 3.615929 6.121897 5.427483 22 C 3.916008 4.576075 6.192790 4.752219 2.437117 23 C 5.060811 5.081177 2.790244 5.191196 6.517455 24 C 4.939404 5.530802 7.036627 5.330403 3.584169 25 C 5.646428 3.479899 4.221199 6.572854 6.157378 26 C 6.166591 6.682206 8.333439 6.593370 4.727549 27 C 5.211172 5.747768 7.034511 5.380334 4.114450 28 C 7.354608 7.797459 9.430537 7.667501 5.972622 29 C 6.571067 7.010491 8.300482 6.648764 5.498396 30 C 7.532646 7.944711 9.420301 7.695687 6.299092 31 C 8.911417 9.267239 10.721572 9.006386 7.714853 32 H 1.093125 2.826298 2.624764 2.153234 2.109241 33 H 2.802848 1.091021 3.463367 4.141512 2.579854 34 H 2.758341 1.088597 2.834542 4.233026 3.100860 35 H 2.162068 4.168409 3.552912 1.089488 2.739092 36 H 2.173476 4.245178 2.716270 1.091657 3.442576 37 H 2.164988 4.701471 4.021580 1.092158 2.716930 38 H 3.223477 2.416004 2.742512 3.769918 3.755716 39 H 3.750611 3.880393 2.126385 3.626187 4.949030 40 H 5.142531 5.073627 3.421955 5.642310 6.450187 41 H 5.617377 5.715852 3.420721 5.387387 7.026765 42 H 5.086918 2.874609 3.924008 6.397689 5.602797 43 H 4.950649 5.457029 7.195035 5.791841 3.496428 44 H 6.496973 4.463368 5.019323 7.290410 7.000772 45 H 6.353372 6.877954 8.607235 6.892556 4.856973 46 H 4.553408 5.127900 6.179719 4.627412 3.701644 47 H 8.295315 8.710026 10.418335 8.638766 6.870405 48 H 7.032010 7.427292 8.542348 6.982476 6.127801 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821512 0.000000 19 C 1.381620 2.780972 7.984097 0.000000 20 C 2.749505 1.389333 8.151904 2.420551 0.000000 21 C 3.729368 4.310782 6.798867 4.488000 4.987962 22 C 6.646710 7.297460 1.365057 7.992982 8.555858 23 C 2.360678 2.383025 8.638075 1.384175 1.383112 24 C 7.898361 7.798461 1.474480 9.249582 9.165300 25 C 4.862038 4.345278 7.250875 5.529870 5.066708 26 C 9.112510 9.156499 2.509585 10.475927 10.518614 27 C 8.083680 7.567584 2.480818 9.389316 8.941212 28 C 10.302047 10.145732 3.778044 11.659448 11.522399 29 C 9.400935 8.732601 3.759060 10.690159 10.097000 30 C 10.435944 9.960605 4.269541 11.761407 11.335882 31 C 11.783952 11.180467 5.703928 13.095576 12.546944 32 H 2.732619 3.834514 4.309847 3.952157 4.794007 33 H 4.128552 4.489981 3.600780 5.458337 5.742148 34 H 2.888357 4.131977 4.740945 4.163676 5.122224 35 H 4.573311 3.848965 4.086574 5.597064 5.005713 36 H 3.398160 2.998805 5.344252 4.179492 3.846845 37 H 4.559771 4.625195 4.298084 5.519345 5.571681 38 H 4.022799 2.918559 4.926425 5.081389 4.236807 39 H 3.344956 1.082604 6.620730 3.863496 2.147662 40 H 2.150445 3.863215 8.629093 1.082296 3.405803 41 H 3.832448 2.164096 8.927931 3.393703 1.083074 42 H 3.660798 4.801598 7.060767 4.346327 5.358907 43 H 7.565812 8.337013 2.207952 8.900182 9.581547 44 H 5.748315 4.895816 7.966373 6.310841 5.522925 45 H 9.241614 9.551519 2.738999 10.604849 10.885657 46 H 7.313365 6.601611 2.664373 8.576569 7.966055 47 H 11.237222 11.178236 4.653446 12.602239 12.552830 48 H 9.734296 8.808917 4.626268 10.970908 10.142598 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043322 8.835306 0.000000 24 C 7.775654 2.538227 9.791863 0.000000 25 C 2.087990 7.680895 5.595154 7.925310 0.000000 26 C 8.844830 3.029954 11.092086 1.398754 9.069968 27 C 7.889044 3.766715 9.742747 1.398227 7.678444 28 C 9.864877 4.410953 12.192875 2.419301 9.875439 29 C 9.015057 4.948602 10.974812 2.418629 8.610138 30 C 9.945631 5.212609 12.144144 2.795255 9.669748 31 C 11.167760 6.623552 13.418093 4.229660 10.739145 32 H 4.940950 4.218812 4.815538 5.690452 6.035539 33 H 3.203838 3.832653 6.120523 4.605638 3.871760 34 H 2.648086 4.578780 5.108061 5.994985 4.136971 35 H 6.393203 4.854225 5.749660 4.886781 6.519090 36 H 6.153603 5.777898 4.341763 6.391554 6.577672 37 H 7.003271 4.628236 5.943331 5.360817 7.591884 38 H 3.702612 5.675433 5.133725 5.598663 3.171065 39 H 4.708069 7.286807 3.369638 7.427926 4.306915 40 H 4.986970 8.486823 2.159291 9.959127 6.266884 41 H 5.781201 9.433191 2.138942 9.846516 5.544536 42 H 1.080659 6.923285 5.139261 8.155135 3.146952 43 H 7.607683 1.079182 9.805863 2.942454 8.489417 44 H 3.132014 8.509010 6.182934 8.500535 1.080530 45 H 9.029728 2.734926 11.337389 2.159058 9.482530 46 H 7.255075 4.024894 8.833378 2.140991 6.933021 47 H 10.735474 5.073709 13.185235 3.402321 10.807291 48 H 9.313437 5.888635 11.124659 3.401639 8.674414 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781483 1.384373 2.418905 0.000000 30 C 2.406658 2.407605 1.398056 1.397134 0.000000 31 C 3.717930 3.720105 2.452919 2.454208 1.434406 32 H 6.809156 6.133878 8.073740 7.511015 8.384838 33 H 5.709706 4.865989 6.794067 6.099846 6.965711 34 H 7.037407 6.422578 8.245375 7.725823 8.553222 35 H 6.208799 4.686063 7.148581 5.868683 7.006730 36 H 7.673220 6.362536 8.730046 7.598793 8.701656 37 H 6.500520 5.568303 7.600349 6.816668 7.742335 38 H 6.934393 5.214639 7.774881 6.282779 7.495101 39 H 8.815342 7.018211 9.696789 8.090616 9.378219 40 H 11.126230 10.208037 12.358866 11.536285 12.551045 41 H 11.224224 9.494950 12.156483 10.573927 11.864468 42 H 9.154480 8.433431 10.255966 9.616056 10.469748 43 H 2.921043 4.307756 4.254807 5.307896 5.290319 44 H 9.644705 8.103287 10.338598 8.912241 10.005993 45 H 1.084068 3.396514 2.130266 3.865452 3.383314 46 H 3.385104 1.082838 3.865834 2.147506 3.393732 47 H 2.145849 3.866911 1.083839 3.400126 2.153094 48 H 3.865398 2.146345 3.400131 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282747 3.277195 0.000000 34 H 9.915879 2.613044 1.778633 0.000000 35 H 8.253188 3.057150 4.231628 4.726590 0.000000 36 H 9.984735 2.502769 4.713978 4.540437 1.774279 37 H 9.057435 2.480728 4.851981 4.875166 1.772863 38 H 8.660125 4.038197 2.586016 3.467520 3.459939 39 H 10.528886 4.291921 4.529115 4.591786 3.530002 40 H 13.912155 4.480252 6.133118 4.639535 6.470613 41 H 13.013082 5.771338 6.598832 6.124951 5.566035 42 H 11.739037 4.899376 3.588776 2.548378 6.825094 43 H 6.630659 5.153880 4.677137 5.364131 5.908655 44 H 10.976956 6.968183 4.766728 5.188995 7.119635 45 H 4.581287 6.841788 5.931661 7.069735 6.667373 46 H 4.598917 5.560709 4.359942 5.905227 3.838284 47 H 2.670950 8.953395 7.691631 9.091906 8.164280 48 H 2.672874 8.037547 6.576982 8.241322 6.090648 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971650 4.804885 0.000000 39 H 3.128750 4.680042 2.435984 0.000000 40 H 4.990767 6.172157 6.056525 4.945696 0.000000 41 H 4.505609 6.271655 4.790572 2.501498 4.290934 42 H 6.420824 7.176823 4.530110 5.371896 4.624137 43 H 6.813203 5.588211 6.670816 8.347798 9.325440 44 H 7.261078 8.340707 3.696190 4.694878 7.081907 45 H 7.979087 6.701515 7.472026 9.322012 11.165824 46 H 5.536055 4.965510 4.287835 5.995996 9.448453 47 H 9.713206 8.508831 8.810451 10.755626 13.263546 48 H 7.846902 7.236481 6.354518 8.060345 11.875579 41 42 43 44 45 41 H 0.000000 42 H 6.240377 0.000000 43 H 10.477877 7.589918 0.000000 44 H 5.812892 4.161986 9.319672 0.000000 45 H 11.661224 9.215679 2.264220 10.139658 0.000000 46 H 8.474575 7.866503 4.773303 7.332582 4.286454 47 H 13.207992 11.078619 4.708035 11.277791 2.455122 48 H 10.516600 10.006671 6.327805 8.854971 4.949341 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481681 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748949 0.0629338 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994087070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3038 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3171 2934. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001594 -0.000002719 -0.000000579 2 9 0.000000090 -0.000000644 -0.000000615 3 9 0.000001151 0.000000311 0.000000361 4 8 0.000000301 0.000000385 0.000000929 5 7 0.000001219 -0.000001062 -0.000000412 6 7 0.000001228 0.000000098 -0.000002450 7 7 -0.000000344 -0.000000348 0.000001461 8 7 -0.000002614 -0.000000363 0.000000955 9 7 0.000001490 0.000001353 -0.000000758 10 6 -0.000000197 0.000000763 -0.000001851 11 6 -0.000000382 -0.000000685 -0.000000025 12 6 -0.000000712 -0.000000253 0.000001652 13 6 0.000000674 0.000000178 0.000000691 14 6 0.000000432 0.000000418 -0.000000656 15 6 -0.000001514 0.000000555 0.000000587 16 6 -0.000001782 -0.000000775 -0.000000122 17 6 0.000000104 0.000000320 0.000000366 18 6 -0.000000105 -0.000001477 -0.000000668 19 6 0.000002705 -0.000000243 0.000001521 20 6 0.000000281 0.000000685 0.000000187 21 6 0.000000136 0.000000413 0.000002629 22 6 -0.000000380 0.000000656 -0.000000356 23 6 -0.000002316 0.000000070 -0.000001815 24 6 -0.000000242 0.000000031 -0.000000335 25 6 0.000000691 0.000000727 0.000002277 26 6 -0.000000144 -0.000000604 0.000000742 27 6 0.000000380 0.000000235 -0.000000234 28 6 0.000001708 0.000000049 0.000000228 29 6 -0.000000452 0.000001182 -0.000001251 30 6 0.000000023 0.000000497 -0.000000539 31 6 -0.000002618 0.000000298 0.000001398 32 1 0.000000046 -0.000000095 -0.000001267 33 1 -0.000000110 -0.000000697 0.000000412 34 1 0.000000526 -0.000000580 0.000000047 35 1 0.000000049 0.000000450 -0.000001021 36 1 0.000000298 0.000000523 -0.000000770 37 1 0.000000097 0.000000389 -0.000001172 38 1 -0.000000772 0.000000123 0.000000507 39 1 -0.000000426 0.000000866 -0.000000062 40 1 -0.000000426 -0.000000675 -0.000000508 41 1 -0.000000187 0.000000961 -0.000000023 42 1 0.000000684 -0.000001589 0.000000802 43 1 -0.000000166 -0.000001152 -0.000000530 44 1 0.000000042 -0.000000001 0.000001709 45 1 0.000000190 -0.000000199 -0.000001174 46 1 0.000000089 0.000000739 0.000000030 47 1 -0.000000201 -0.000000152 -0.000000616 48 1 -0.000000138 0.000001039 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001817 RMS 0.000000415 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= -2.86D-10 DEPred=-3.57D-10 R= 8.04D-01 Trust test= 8.04D-01 RLast= 3.81D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00102 0.00298 0.00331 0.00505 0.00675 Eigenvalues --- 0.00713 0.00999 0.01299 0.01317 0.01528 Eigenvalues --- 0.01815 0.01887 0.01977 0.02096 0.02120 Eigenvalues --- 0.02172 0.02179 0.02205 0.02211 0.02218 Eigenvalues --- 0.02222 0.02237 0.02241 0.02248 0.02266 Eigenvalues --- 0.02275 0.02305 0.02311 0.02324 0.02372 Eigenvalues --- 0.02495 0.02516 0.02534 0.02912 0.03897 Eigenvalues --- 0.04735 0.04924 0.05055 0.05287 0.05604 Eigenvalues --- 0.05663 0.05693 0.05883 0.06342 0.06551 Eigenvalues --- 0.07050 0.08309 0.08431 0.09399 0.12838 Eigenvalues --- 0.14840 0.15362 0.15954 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16011 Eigenvalues --- 0.16079 0.16098 0.16374 0.16704 0.17095 Eigenvalues --- 0.18140 0.19181 0.20825 0.21994 0.22290 Eigenvalues --- 0.22767 0.23061 0.23554 0.24036 0.24213 Eigenvalues --- 0.24428 0.24715 0.24814 0.24998 0.25033 Eigenvalues --- 0.25322 0.25753 0.25907 0.26459 0.27171 Eigenvalues --- 0.27945 0.28443 0.28734 0.29595 0.31278 Eigenvalues --- 0.31719 0.32878 0.33251 0.34565 0.34662 Eigenvalues --- 0.34706 0.34750 0.34946 0.35149 0.35236 Eigenvalues --- 0.35489 0.35517 0.35554 0.35622 0.35692 Eigenvalues --- 0.35711 0.35756 0.35873 0.35978 0.36177 Eigenvalues --- 0.36331 0.40669 0.42156 0.42640 0.43087 Eigenvalues --- 0.43419 0.43876 0.44943 0.45803 0.46356 Eigenvalues --- 0.47056 0.47091 0.47673 0.48026 0.48103 Eigenvalues --- 0.48496 0.49324 0.49731 0.50408 0.52478 Eigenvalues --- 0.52999 0.53562 0.56003 0.56726 0.61247 Eigenvalues --- 0.63299 0.66999 1.30832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.54881127D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02368517D-03 Quartic linear search produced a step of 0.07850. Iteration 1 RMS(Cart)= 0.00014711 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24581 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65829 R6 1.84434 -0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R10 2.44351 0.00000 0.00000 0.00000 0.00000 2.44351 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90047 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78636 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61571 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R51 2.71064 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88138 -0.00000 -0.00000 0.00000 0.00000 1.88138 A3 2.10050 0.00000 -0.00000 -0.00000 -0.00000 2.10050 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95904 -0.00000 -0.00000 -0.00000 -0.00000 1.95904 A7 1.79490 0.00000 -0.00000 -0.00000 -0.00000 1.79489 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90349 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 0.00000 -0.00000 0.00000 1.90836 A14 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A15 1.94113 0.00000 -0.00000 0.00000 0.00000 1.94113 A16 1.97065 0.00000 0.00000 0.00001 0.00001 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85524 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90412 A20 1.87304 0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89309 0.00000 -0.00000 -0.00000 -0.00000 1.89309 A23 1.87617 -0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89475 -0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94205 0.00000 -0.00000 -0.00000 -0.00000 1.94205 A26 1.90902 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03035 -0.00000 0.00000 0.00000 0.00000 2.03035 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93347 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11140 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18859 A39 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0.00000 1.92387 A58 2.11094 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 0.00000 -0.00000 -0.00001 -0.00001 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000952 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-2.702365D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759797 2.566646 2 9 0 -3.543423 -1.055078 1.754650 3 9 0 -7.013437 -1.082228 -1.381351 4 8 0 -0.862349 0.244455 -1.287234 5 7 0 -2.099016 2.037824 0.691454 6 7 0 1.536898 -1.035413 0.247048 7 7 0 -1.809497 2.731360 -0.433541 8 7 0 -3.459787 3.749851 0.707937 9 7 0 8.612160 1.017490 -1.643631 10 6 0 -1.548999 -0.227395 -0.153794 11 6 0 -0.892900 -1.582442 0.254257 12 6 0 -1.400896 0.801070 0.990603 13 6 0 -3.031331 -0.457746 -0.478486 14 6 0 -0.803451 -2.536954 -0.940228 15 6 0 0.470509 -1.411121 0.874458 16 6 0 -3.957852 -0.859317 0.478608 17 6 0 -3.517325 -0.278510 -1.772398 18 6 0 2.641095 -0.992012 1.073308 19 6 0 -5.295860 -1.076224 0.211102 20 6 0 -4.853256 -0.484050 -2.093785 21 6 0 -3.086796 2.660132 1.351984 22 6 0 2.395866 -1.350586 2.367399 23 6 0 -5.720563 -0.879288 -1.091505 24 6 0 3.935177 -0.570500 0.506057 25 6 0 -2.652901 3.745255 -0.378317 26 6 0 5.119428 -0.637611 1.247383 27 6 0 3.985956 -0.089379 -0.805805 28 6 0 6.322541 -0.229823 0.699592 29 6 0 5.185188 0.320041 -1.363217 30 6 0 6.361193 0.252971 -0.611887 31 6 0 7.606791 0.676064 -1.183724 32 1 0 -1.543578 -2.021524 1.015010 33 1 0 -0.341160 1.025281 1.121051 34 1 0 -1.805823 0.414210 1.924100 35 1 0 -0.140023 -2.123292 -1.698998 36 1 0 -1.788613 -2.697632 -1.382215 37 1 0 -0.408856 -3.503393 -0.619138 38 1 0 -1.035503 1.201902 -1.363733 39 1 0 -2.814164 0.022721 -2.538462 40 1 0 -5.978565 -1.386753 0.991390 41 1 0 -5.223804 -0.343190 -3.101705 42 1 0 -3.491593 2.291229 2.283581 43 1 0 3.081604 -1.391313 3.199707 44 1 0 -2.680861 4.504544 -1.146589 45 1 0 5.108587 -1.019328 2.261965 46 1 0 3.068364 -0.041335 -1.378739 47 1 0 7.236022 -0.286019 1.280196 48 1 0 5.216740 0.693673 -2.380223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415968 0.000000 3 F 8.726758 4.677203 0.000000 4 O 4.629887 4.257934 6.293237 0.000000 5 N 5.098662 3.575296 6.179222 2.942911 0.000000 6 N 2.557509 5.299332 8.704143 3.122254 4.781439 7 N 5.972421 4.704444 6.520950 2.794741 1.352933 8 N 7.172613 4.918327 6.351578 4.797415 2.187008 9 N 9.349653 12.790702 15.768225 9.512672 11.010132 10 C 3.871306 2.881830 5.665485 1.406704 2.479553 11 C 2.836168 3.091046 6.355030 2.390540 3.840857 12 C 3.691061 2.935895 6.377586 2.405908 1.451352 13 C 5.018819 2.367687 4.130655 2.419017 2.909612 14 C 3.909390 4.118952 6.393336 2.803590 5.026875 15 C 1.748576 4.124701 7.823446 3.031560 4.304784 16 C 5.218945 1.355859 3.584095 3.730771 3.448768 17 C 6.256471 3.611620 3.608557 2.749140 3.667093 18 C 2.536731 6.222256 9.962102 4.401719 5.638650 19 C 6.514857 2.335384 2.342224 4.862635 4.488635 20 C 7.391066 4.105141 2.351970 4.136252 4.658674 21 C 5.971009 3.764762 6.074116 4.212971 1.341371 22 C 1.717606 5.978122 10.132134 5.149414 5.873166 23 C 7.476085 3.587678 1.340418 4.990325 4.980370 24 C 3.983940 7.597583 11.121886 5.186165 6.576413 25 C 7.105482 5.327830 6.582169 4.035815 2.089622 26 C 4.709790 8.687726 12.422332 6.556217 7.718351 27 C 4.970126 8.011246 11.059098 4.883573 6.617678 28 C 6.082373 9.956478 13.524246 7.469610 8.721520 29 C 6.287469 9.370203 12.278972 6.048487 7.760932 30 C 6.764313 10.267079 13.463119 7.255048 8.744114 31 C 8.194887 11.660110 14.726904 8.480762 9.978645 32 H 2.772950 2.341040 6.045179 3.301373 4.109928 33 H 3.318822 3.870896 7.431211 2.584795 2.073608 34 H 3.408616 2.281836 6.347013 3.351362 2.059490 35 H 4.370547 4.965068 6.959061 2.509488 5.183320 36 H 4.781757 3.951868 5.468850 3.085913 5.178899 37 H 3.808994 4.631914 7.075556 3.833845 5.939645 38 H 5.231706 4.594337 6.399473 0.975982 2.460410 39 H 6.470638 4.486009 4.493742 2.329016 3.873556 40 H 6.910510 2.573419 2.606453 5.833407 5.183492 41 H 8.348646 5.187933 2.590094 4.760244 5.460915 42 H 5.864678 3.388248 6.100436 4.883946 2.130341 43 H 2.453823 6.789127 11.090153 6.193799 6.699935 44 H 8.045499 6.330134 7.073779 4.634127 3.130760 45 H 4.441693 8.666944 12.657850 7.060172 7.985124 46 H 4.893060 7.386578 10.135392 3.942151 5.942257 47 H 6.784518 10.817255 14.517743 8.512151 9.637935 48 H 7.108816 9.843565 12.398743 6.192879 8.047499 6 7 8 9 10 6 N 0.000000 7 N 5.084304 0.000000 8 N 6.933833 2.250279 0.000000 9 N 7.605814 10.630739 12.598714 0.000000 10 C 3.215016 2.983345 4.495796 10.344975 0.000000 11 C 2.490624 4.463418 5.935325 10.035327 1.559847 12 C 3.543470 2.433343 3.607525 10.356028 1.545743 13 C 4.661418 3.415449 4.392612 11.794269 1.534860 14 C 3.023489 5.387392 7.021145 10.088736 2.551153 15 C 1.293052 4.906061 6.489267 8.861456 2.556740 16 C 5.502446 4.282570 4.641669 12.885322 2.569403 17 C 5.495110 3.710596 4.731074 12.199205 2.548882 18 C 1.379797 5.995153 7.735601 6.861011 4.432528 19 C 6.832974 5.202690 5.187389 14.186497 3.859096 20 C 6.827706 4.728608 5.264724 13.556353 3.840254 21 C 6.021336 2.196512 1.319623 12.187598 3.601388 22 C 2.309339 6.495585 7.940840 7.767783 4.814554 23 C 7.381520 5.363406 5.456925 14.468226 4.325068 24 C 2.456618 6.692265 8.566895 5.386747 5.534376 25 C 6.387510 1.319986 1.353157 11.659474 4.129280 26 C 3.740780 7.885776 9.651101 4.826644 6.826382 27 C 2.828669 6.456193 8.512943 4.829998 5.574934 28 C 4.874028 8.728267 10.560863 3.505544 7.917665 29 C 4.211915 7.456834 9.528319 3.508448 6.863793 30 C 5.066708 8.540164 10.508176 2.591493 7.937993 31 C 6.466828 9.667135 11.640262 1.157089 9.257725 32 H 3.324381 4.975833 6.088918 10.928998 2.141269 33 H 2.921891 2.735594 4.161703 9.370458 2.157152 34 H 4.010947 3.305702 3.916778 11.028464 2.189808 35 H 2.789739 5.287359 7.162959 9.298833 2.822639 36 H 4.059125 5.511294 6.980802 11.047468 2.769206 37 H 3.259933 6.392838 7.979903 10.142322 3.499805 38 H 3.770603 1.950272 4.081790 9.653485 1.941783 39 H 5.273562 3.574460 4.984720 11.504398 2.711059 40 H 7.560401 6.030788 5.727939 15.020419 4.719811 41 H 7.576306 5.313139 5.863285 13.978961 4.712513 42 H 6.363941 3.225820 2.147380 12.788521 4.007235 43 H 3.351265 7.356616 8.685061 7.736103 5.834652 44 H 7.100905 2.100451 2.148384 11.829579 4.965683 45 H 4.100866 8.318251 9.928600 5.628262 7.126464 46 H 2.444742 5.689882 7.832245 5.650217 4.780706 47 H 5.840291 9.688286 11.446225 3.484488 8.901481 48 H 4.840820 7.570320 9.703561 3.489456 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524825 2.530051 0.000000 14 C 1.531629 3.902237 3.082168 0.000000 15 C 1.507609 2.899903 3.873276 2.486677 0.000000 16 C 3.157084 3.091448 1.391306 3.844192 4.480131 17 C 3.563029 3.644028 1.393744 3.627422 4.918483 18 C 3.675401 4.422632 5.905076 4.278560 2.219602 19 C 4.432175 4.393472 2.446658 4.862204 5.814053 20 C 4.733306 4.804558 2.435014 4.684659 6.165420 21 C 4.900777 2.535540 3.615917 6.121895 5.427481 22 C 3.916006 4.576089 6.192794 4.752209 2.437116 23 C 5.060813 5.081171 2.790243 5.191216 6.517456 24 C 4.939409 5.530792 7.036638 5.330411 3.584172 25 C 5.646424 3.479897 4.221191 6.572850 6.157381 26 C 6.166611 6.682092 8.333418 6.593455 4.727561 27 C 5.211161 5.747882 7.034568 5.380252 4.114444 28 C 7.354624 7.797365 9.430522 7.667570 5.972631 29 C 6.571059 7.010588 8.300535 6.648695 5.498391 30 C 7.532649 7.944709 9.420320 7.695688 6.299093 31 C 8.911418 9.267240 10.721591 9.006384 7.714853 32 H 1.093124 2.826304 2.624756 2.153233 2.109240 33 H 2.802850 1.091021 3.463367 4.141510 2.579859 34 H 2.758337 1.088597 2.834536 4.233024 3.100850 35 H 2.162070 4.168411 3.552936 1.089488 2.739090 36 H 2.173475 4.245174 2.716278 1.091656 3.442574 37 H 2.164988 4.701469 4.021582 1.092157 2.716931 38 H 3.223476 2.416004 2.742521 3.769914 3.755724 39 H 3.750611 3.880393 2.126384 3.626190 4.949040 40 H 5.142533 5.073621 3.421955 5.642332 6.450180 41 H 5.617380 5.715850 3.420722 5.387403 7.026774 42 H 5.086913 2.874610 3.923992 6.397687 5.602792 43 H 4.950645 5.457059 7.195042 5.791823 3.496426 44 H 6.496967 4.463364 5.019314 7.290401 7.000776 45 H 6.353411 6.877759 8.607189 6.892708 4.856999 46 H 4.553383 5.128129 6.179817 4.627241 3.701629 47 H 8.295338 8.709878 10.418301 8.638873 6.870418 48 H 7.031990 7.427456 8.542427 6.982353 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366100 0.000000 18 C 6.627019 6.821529 0.000000 19 C 1.381619 2.780972 7.984093 0.000000 20 C 2.749506 1.389334 8.151920 2.420552 0.000000 21 C 3.729349 4.310769 6.798864 4.487976 4.987943 22 C 6.646699 7.297472 1.365058 7.992968 8.555864 23 C 2.360679 2.383024 8.638081 1.384176 1.383112 24 C 7.898360 7.798487 1.474482 9.249584 9.165327 25 C 4.862026 4.345270 7.250883 5.529855 5.066696 26 C 9.112474 9.156502 2.509589 10.475899 10.518622 27 C 8.083725 7.567648 2.480820 9.389359 8.941271 28 C 10.302019 10.145742 3.778048 11.659428 11.522414 29 C 9.400978 8.732664 3.759062 10.690201 10.097061 30 C 10.435950 9.960641 4.269543 11.761418 11.335920 31 C 11.783960 11.180505 5.703929 13.095588 12.546985 32 H 2.732613 3.834504 4.309847 3.952149 4.793997 33 H 4.128548 4.489982 3.600777 5.458331 5.742148 34 H 2.888347 4.131972 4.740927 4.163665 5.122218 35 H 4.573338 3.848997 4.086575 5.597096 5.005750 36 H 3.398186 2.998806 5.344254 4.179522 3.846858 37 H 4.559776 4.625198 4.298094 5.519352 5.571688 38 H 4.022806 2.918572 4.926440 5.081397 4.236820 39 H 3.344956 1.082604 6.620756 3.863496 2.147662 40 H 2.150445 3.863215 8.629083 1.082296 3.405804 41 H 3.832449 2.164096 8.927953 3.393703 1.083075 42 H 3.660773 4.801581 7.060758 4.346295 5.358883 43 H 7.565801 8.337027 2.207954 8.900165 9.581555 44 H 5.748302 4.895806 7.966385 6.310825 5.522911 45 H 9.241552 9.551505 2.739008 10.604799 10.885650 46 H 7.313450 6.601705 2.664373 8.576644 7.966137 47 H 11.237172 11.178232 4.653449 12.602200 12.552833 48 H 9.734364 8.809001 4.626269 10.970974 10.142677 21 22 23 24 25 21 C 0.000000 22 C 6.868516 0.000000 23 C 5.043299 8.835302 0.000000 24 C 7.775646 2.538229 9.791878 0.000000 25 C 2.087988 7.680924 5.595139 7.925316 0.000000 26 C 8.844668 3.029944 11.092078 1.398755 9.069813 27 C 7.889213 3.766730 9.742796 1.398227 7.678645 28 C 9.864739 4.410948 12.192874 2.419302 9.875308 29 C 9.015212 4.948616 10.974862 2.418631 8.610328 30 C 9.945637 5.212615 12.144170 2.795256 9.669772 31 C 11.167772 6.623558 13.418121 4.229660 10.739175 32 H 4.940949 4.218807 4.815528 5.690454 6.035536 33 H 3.203838 3.832681 6.120520 4.605627 3.871757 34 H 2.648088 4.578779 5.108052 5.994963 4.136970 35 H 6.393208 4.854214 5.749697 4.886788 6.519095 36 H 6.153597 5.777889 4.341787 6.391560 6.577659 37 H 7.003265 4.628223 5.943339 5.360835 7.591879 38 H 3.702614 5.675459 5.133736 5.598678 3.171066 39 H 4.708060 7.286827 3.369638 7.427961 4.306912 40 H 4.986946 8.486802 2.159292 9.959122 6.266869 41 H 5.781184 9.433203 2.138942 9.846551 5.544526 42 H 1.080659 6.923296 5.139230 8.155121 3.146950 43 H 7.607723 1.079181 9.805856 2.942460 8.489472 44 H 3.132013 8.509044 6.182918 8.500546 1.080530 45 H 9.029440 2.734904 11.337365 2.159062 9.482248 46 H 7.255395 4.024915 8.833453 2.140991 6.933396 47 H 10.735247 5.073699 13.185220 3.402322 10.807064 48 H 9.313702 5.888654 11.124729 3.401640 8.674736 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781484 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717929 3.720103 2.452918 2.454207 1.434405 32 H 6.809174 6.133865 8.073754 7.511004 8.384839 33 H 5.709570 4.866126 6.793956 6.099957 6.965707 34 H 7.037285 6.422670 8.245272 7.725901 8.553209 35 H 6.208884 4.685968 7.148650 5.868603 7.006729 36 H 7.673298 6.362458 8.730110 7.598724 8.701655 37 H 6.500656 5.568187 7.600462 6.816570 7.742344 38 H 6.934329 5.214762 7.774829 6.282888 7.495122 39 H 8.815358 7.018283 9.696811 8.090687 9.378266 40 H 11.126194 10.208074 12.358837 11.536321 12.551049 41 H 11.224246 9.495012 12.156513 10.573993 11.864517 42 H 9.154316 8.433584 10.255826 9.616197 10.469748 43 H 2.921020 4.307785 4.254798 5.307925 5.290333 44 H 9.644551 8.103500 10.338466 8.912447 10.006024 45 H 1.084067 3.396516 2.130261 3.865452 3.383311 46 H 3.385104 1.082838 3.865833 2.147505 3.393730 47 H 2.145848 3.866911 1.083839 3.400127 2.153095 48 H 3.865399 2.146344 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282745 3.277205 0.000000 34 H 9.915868 2.613048 1.778632 0.000000 35 H 8.253183 3.057149 4.231625 4.726589 0.000000 36 H 9.984730 2.502769 4.713973 4.540438 1.774279 37 H 9.057439 2.480720 4.851982 4.875161 1.772864 38 H 8.660148 4.038197 2.586012 3.467520 3.459943 39 H 10.528934 4.291910 4.529118 4.591783 3.530028 40 H 13.912161 4.480246 6.133111 4.639525 6.470645 41 H 13.013135 5.771327 6.598833 6.124946 5.566074 42 H 11.739041 4.899375 3.588778 2.548381 6.825097 43 H 6.630673 5.153870 4.677185 5.364143 5.908637 44 H 10.976995 6.968177 4.766725 5.188994 7.119637 45 H 4.581283 6.841826 5.931429 7.069529 6.667523 46 H 4.598914 5.560683 4.360215 5.905418 3.838080 47 H 2.670951 8.953417 7.691458 9.091749 8.164387 48 H 2.672875 8.037525 6.577168 8.241462 6.090507 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804884 0.000000 39 H 3.128735 4.680041 2.435998 0.000000 40 H 4.990802 6.172165 6.056534 4.945696 0.000000 41 H 4.505617 6.271662 4.790587 2.501500 4.290934 42 H 6.420820 7.176816 4.530111 5.371884 4.624104 43 H 6.813186 5.588182 6.670856 8.347823 9.325414 44 H 7.261058 8.340700 3.696187 4.694871 7.081892 45 H 7.979230 6.701754 7.471907 9.322013 11.165764 46 H 5.535896 4.965269 4.288075 5.996098 9.448523 47 H 9.713308 8.509003 8.810358 10.755636 13.263496 48 H 7.846779 7.236306 6.354691 8.060436 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240354 0.000000 43 H 10.477889 7.589949 0.000000 44 H 5.812879 4.161985 9.319733 0.000000 45 H 11.661236 9.215387 2.264153 10.139374 0.000000 46 H 8.474655 7.866796 4.773341 7.332973 4.286456 47 H 13.208013 11.078390 4.708012 11.277560 2.455116 48 H 10.516682 10.006914 6.327842 8.855321 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481679 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748957 0.0629335 0.0597531 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2977708220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000011 0.000002 Rot= 1.000000 -0.000006 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2295 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3108 1655. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000000176 0.000000024 2 9 0.000000196 -0.000000833 -0.000000146 3 9 0.000001360 0.000000404 0.000000442 4 8 0.000000512 0.000000374 0.000001833 5 7 0.000002201 -0.000000334 0.000000324 6 7 0.000000294 0.000001174 -0.000001235 7 7 -0.000001173 0.000000062 0.000002194 8 7 0.000000321 -0.000000114 0.000002151 9 7 0.000000575 0.000001209 -0.000000310 10 6 -0.000000298 0.000000624 -0.000002057 11 6 0.000000068 -0.000000536 -0.000000902 12 6 -0.000000343 -0.000000140 0.000001706 13 6 0.000000650 0.000000022 0.000000821 14 6 0.000000134 0.000000631 -0.000000542 15 6 -0.000000555 -0.000001901 -0.000000571 16 6 -0.000001360 -0.000000590 -0.000000821 17 6 0.000000208 0.000000308 0.000000425 18 6 0.000000291 -0.000000603 -0.000000560 19 6 0.000001945 -0.000000256 0.000000872 20 6 0.000000300 0.000000613 0.000000159 21 6 -0.000002004 -0.000000563 0.000001452 22 6 -0.000000081 -0.000001023 -0.000001005 23 6 -0.000002510 -0.000000196 -0.000001310 24 6 -0.000000030 0.000000150 -0.000000293 25 6 -0.000000299 0.000000435 0.000000223 26 6 -0.000000530 -0.000000689 -0.000000103 27 6 0.000000216 0.000000474 0.000000521 28 6 0.000001117 0.000000397 -0.000000523 29 6 -0.000000438 0.000000955 -0.000000820 30 6 -0.000000244 0.000000345 0.000000104 31 6 -0.000000750 0.000000587 0.000000529 32 1 -0.000000172 -0.000000128 -0.000000868 33 1 0.000000220 -0.000000902 0.000000291 34 1 0.000000534 -0.000000539 0.000000100 35 1 0.000000047 0.000000519 -0.000000878 36 1 0.000000079 0.000000402 -0.000000948 37 1 0.000000251 0.000000229 -0.000001262 38 1 -0.000001013 -0.000000063 0.000000502 39 1 -0.000000408 0.000000958 -0.000000093 40 1 -0.000000342 -0.000000621 -0.000000548 41 1 -0.000000089 0.000000965 0.000000099 42 1 0.000000609 -0.000001794 0.000001017 43 1 -0.000000005 -0.000001151 -0.000000538 44 1 -0.000000036 0.000000325 0.000001819 45 1 0.000000099 -0.000000558 -0.000000865 46 1 -0.000000220 0.000000578 -0.000000088 47 1 -0.000000059 -0.000000103 -0.000000646 48 1 0.000000036 0.000001072 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000000826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001660 RMS 0.000000340 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= -2.54D-10 DEPred=-2.70D-10 R= 9.41D-01 Trust test= 9.41D-01 RLast= 5.83D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00125 0.00302 0.00328 0.00504 0.00644 Eigenvalues --- 0.00712 0.00994 0.01211 0.01370 0.01528 Eigenvalues --- 0.01816 0.01892 0.01971 0.02096 0.02121 Eigenvalues --- 0.02172 0.02180 0.02208 0.02214 0.02221 Eigenvalues --- 0.02224 0.02236 0.02242 0.02242 0.02267 Eigenvalues --- 0.02274 0.02304 0.02312 0.02324 0.02380 Eigenvalues --- 0.02503 0.02523 0.02538 0.02915 0.03901 Eigenvalues --- 0.04834 0.04916 0.05165 0.05309 0.05602 Eigenvalues --- 0.05685 0.05696 0.05894 0.06345 0.06543 Eigenvalues --- 0.07162 0.08280 0.08422 0.09405 0.12846 Eigenvalues --- 0.14823 0.15325 0.15960 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16020 Eigenvalues --- 0.16062 0.16102 0.16371 0.16615 0.17137 Eigenvalues --- 0.18108 0.19187 0.20690 0.21985 0.22299 Eigenvalues --- 0.22763 0.23103 0.23486 0.24022 0.24155 Eigenvalues --- 0.24406 0.24697 0.24829 0.24993 0.25026 Eigenvalues --- 0.25188 0.25757 0.26022 0.26510 0.27188 Eigenvalues --- 0.27980 0.28694 0.28923 0.29780 0.31389 Eigenvalues --- 0.31726 0.32766 0.33391 0.34567 0.34636 Eigenvalues --- 0.34669 0.34755 0.34960 0.35090 0.35277 Eigenvalues --- 0.35486 0.35519 0.35562 0.35622 0.35659 Eigenvalues --- 0.35710 0.35736 0.35870 0.35948 0.36212 Eigenvalues --- 0.36300 0.40555 0.42159 0.42716 0.43103 Eigenvalues --- 0.43379 0.44003 0.44816 0.45699 0.46301 Eigenvalues --- 0.47084 0.47172 0.47683 0.47903 0.48085 Eigenvalues --- 0.48336 0.49308 0.50142 0.50376 0.52277 Eigenvalues --- 0.53036 0.53649 0.55979 0.56808 0.61263 Eigenvalues --- 0.63264 0.66164 1.30293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.95286328D-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: 0.74354 0.25646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65829 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R10 2.44351 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90047 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61571 0.00000 -0.00000 0.00000 0.00000 2.61571 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.002916D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759758 2.566663 2 9 0 -3.543439 -1.055040 1.754653 3 9 0 -7.013425 -1.082238 -1.381376 4 8 0 -0.862339 0.244450 -1.287227 5 7 0 -2.099012 2.037826 0.691456 6 7 0 1.536897 -1.035418 0.247051 7 7 0 -1.809515 2.731356 -0.433548 8 7 0 -3.459795 3.749845 0.707946 9 7 0 8.612156 1.017485 -1.643637 10 6 0 -1.548995 -0.227395 -0.153790 11 6 0 -0.892901 -1.582442 0.254269 12 6 0 -1.400887 0.801075 0.990604 13 6 0 -3.031326 -0.457744 -0.478488 14 6 0 -0.803454 -2.536963 -0.940208 15 6 0 0.470509 -1.411119 0.874468 16 6 0 -3.957857 -0.859299 0.478605 17 6 0 -3.517309 -0.278530 -1.772406 18 6 0 2.641093 -0.992006 1.073311 19 6 0 -5.295861 -1.076208 0.211091 20 6 0 -4.853237 -0.484073 -2.093803 21 6 0 -3.086791 2.660130 1.351993 22 6 0 2.395865 -1.350557 2.367408 23 6 0 -5.720553 -0.879294 -1.091525 24 6 0 3.935176 -0.570498 0.506056 25 6 0 -2.652925 3.745247 -0.378320 26 6 0 5.119437 -0.637674 1.247358 27 6 0 3.985942 -0.089319 -0.805786 28 6 0 6.322550 -0.229885 0.699566 29 6 0 5.185173 0.320101 -1.363199 30 6 0 6.361189 0.252970 -0.611892 31 6 0 7.606786 0.676062 -1.183729 32 1 0 -1.543582 -2.021514 1.015025 33 1 0 -0.341151 1.025286 1.121043 34 1 0 -1.805807 0.414218 1.924106 35 1 0 -0.140024 -2.123310 -1.698981 36 1 0 -1.788615 -2.697642 -1.382195 37 1 0 -0.408861 -3.503400 -0.619110 38 1 0 -1.035519 1.201891 -1.363743 39 1 0 -2.814142 0.022688 -2.538471 40 1 0 -5.978576 -1.386724 0.991376 41 1 0 -5.223775 -0.343230 -3.101729 42 1 0 -3.491572 2.291227 2.283597 43 1 0 3.081602 -1.391261 3.199718 44 1 0 -2.680897 4.504532 -1.146596 45 1 0 5.108604 -1.019445 2.261919 46 1 0 3.068341 -0.041231 -1.378702 47 1 0 7.236041 -0.286130 1.280150 48 1 0 5.216717 0.693778 -2.380189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415984 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629872 4.257934 6.293237 0.000000 5 N 5.098637 3.575273 6.179231 2.942915 0.000000 6 N 2.557510 5.299345 8.704135 3.122243 4.781439 7 N 5.972408 4.704414 6.520932 2.794747 1.352933 8 N 7.172584 4.918283 6.351581 4.797425 2.187009 9 N 9.349649 12.790709 15.768209 9.512658 11.010126 10 C 3.871297 2.881832 5.665485 1.406703 2.479553 11 C 2.836170 3.091061 6.355026 2.390539 3.840856 12 C 3.691038 2.935891 6.377596 2.405905 1.451352 13 C 5.018815 2.367687 4.130655 2.419017 2.909613 14 C 3.909398 4.118968 6.393324 2.803596 5.026877 15 C 1.748576 4.124718 7.823443 3.031553 4.304783 16 C 5.218952 1.355859 3.584094 3.730772 3.448759 17 C 6.256463 3.611620 3.608557 2.749140 3.667109 18 C 2.536730 6.222270 9.962096 4.401704 5.638643 19 C 6.514864 2.335383 2.342224 4.862634 4.488631 20 C 7.391062 4.105141 2.351970 4.136252 4.658691 21 C 5.970975 3.764724 6.074132 4.212977 1.341371 22 C 1.717606 5.978137 10.132132 5.149397 5.873148 23 C 7.476088 3.587679 1.340417 4.990326 4.980379 24 C 3.983939 7.597595 11.121876 5.186149 6.576409 25 C 7.105464 5.327789 6.582150 4.035825 2.089623 26 C 4.709788 8.687748 12.422328 6.556211 7.718377 27 C 4.970124 8.011244 11.059081 4.883545 6.617639 28 C 6.082372 9.956497 13.524240 7.469603 8.721542 29 C 6.287466 9.370201 12.278952 6.048462 7.760898 30 C 6.764310 10.267087 13.463105 7.255033 8.744108 31 C 8.194883 11.660117 14.726889 8.480747 9.978639 32 H 2.772956 2.341058 6.045177 3.301371 4.109920 33 H 3.318800 3.870900 7.431218 2.584783 2.073610 34 H 3.408584 2.281841 6.347037 3.351359 2.059490 35 H 4.370553 4.965081 6.959048 2.509495 5.183327 36 H 4.781765 3.951881 5.468836 3.085922 5.178903 37 H 3.809007 4.631932 7.075545 3.833849 5.939645 38 H 5.231703 4.594322 6.399446 0.975982 2.460417 39 H 6.470626 4.486010 4.493741 2.329019 3.873581 40 H 6.910525 2.573421 2.606449 5.833407 5.183484 41 H 8.348638 5.187933 2.590095 4.760243 5.460936 42 H 5.864633 3.388211 6.100471 4.883948 2.130339 43 H 2.453823 6.789140 11.090152 6.193778 6.699909 44 H 8.045485 6.330092 7.073749 4.634137 3.130761 45 H 4.441691 8.666974 12.657849 7.060172 7.985173 46 H 4.893057 7.386566 10.135369 3.942109 5.942186 47 H 6.784518 10.817281 14.517740 8.512149 9.637974 48 H 7.108814 9.843557 12.398719 6.192849 8.047444 6 7 8 9 10 6 N 0.000000 7 N 5.084316 0.000000 8 N 6.933837 2.250278 0.000000 9 N 7.605814 10.630753 12.598720 0.000000 10 C 3.215012 2.983344 4.495796 10.344968 0.000000 11 C 2.490623 4.463421 5.935322 10.035327 1.559847 12 C 3.543466 2.433346 3.607525 10.356018 1.545744 13 C 4.661413 3.415435 4.392609 11.794259 1.534860 14 C 3.023485 5.387397 7.021148 10.088738 2.551155 15 C 1.293053 4.906069 6.489266 8.861456 2.556739 16 C 5.502450 4.282546 4.641645 12.885320 2.569405 17 C 5.495096 3.710595 4.731095 12.199187 2.548881 18 C 1.379797 5.995162 7.735598 6.861010 4.432521 19 C 6.832974 5.202664 5.187369 14.186490 3.859097 20 C 6.827693 4.728602 5.264745 13.556332 3.840254 21 C 6.021333 2.196511 1.319624 12.187594 3.601388 22 C 2.309339 6.495582 7.940822 7.767779 4.814545 23 C 7.381513 5.363389 5.456927 14.468212 4.325069 24 C 2.456619 6.692277 8.566896 5.386745 5.534369 25 C 6.387523 1.319986 1.353157 11.659492 4.129280 26 C 3.740777 7.885822 9.651140 4.826644 6.826385 27 C 2.828673 6.456167 8.512905 4.829997 5.574916 28 C 4.874026 8.728310 10.560900 3.505543 7.917667 29 C 4.211918 7.456813 9.528287 3.508448 6.863777 30 C 5.066707 8.540176 10.508179 2.591493 7.937986 31 C 6.466827 9.667147 11.640266 1.157089 9.257718 32 H 3.324382 4.975827 6.088904 10.928999 2.141266 33 H 2.921887 2.735603 4.161708 9.370444 2.157150 34 H 4.010938 3.305703 3.916775 11.028448 2.189810 35 H 2.789734 5.287372 7.162969 9.298834 2.822642 36 H 4.059121 5.511297 6.980804 11.047469 2.769209 37 H 3.259930 6.392843 7.979902 10.142327 3.499805 38 H 3.770615 1.950281 4.081798 9.653496 1.941778 39 H 5.273543 3.574474 4.984756 11.504375 2.711059 40 H 7.560408 6.030759 5.727908 15.020419 4.719813 41 H 7.576288 5.313138 5.863319 13.978933 4.712512 42 H 6.363928 3.225818 2.147382 12.788503 4.007233 43 H 3.351265 7.356604 8.685031 7.736096 5.834640 44 H 7.100921 2.100451 2.148386 11.829606 4.965681 45 H 4.100859 8.318319 9.928667 5.628262 7.126473 46 H 2.444750 5.689818 7.832172 5.650218 4.780675 47 H 5.840288 9.688347 11.446284 3.484486 8.901488 48 H 4.840825 7.570276 9.703503 3.489456 7.181941 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524825 2.530056 0.000000 14 C 1.531629 3.902238 3.082167 0.000000 15 C 1.507609 2.899899 3.873275 2.486675 0.000000 16 C 3.157090 3.091452 1.391306 3.844197 4.480138 17 C 3.563020 3.644038 1.393744 3.627407 4.918474 18 C 3.675399 4.422622 5.905070 4.278558 2.219602 19 C 4.432177 4.393478 2.446658 4.862203 5.814057 20 C 4.733299 4.804570 2.435014 4.684643 6.165413 21 C 4.900771 2.535539 3.615919 6.121894 5.427474 22 C 3.916006 4.576072 6.192789 4.752212 2.437116 23 C 5.060811 5.081182 2.790244 5.191207 6.517455 24 C 4.939408 5.530784 7.036632 5.330410 3.584171 25 C 5.646425 3.479899 4.221179 6.572855 6.157388 26 C 6.166606 6.682107 8.333418 6.593435 4.727558 27 C 5.211164 5.747847 7.034551 5.380273 4.114447 28 C 7.354620 7.797376 9.430521 7.667555 5.972629 29 C 6.571061 7.010557 8.300518 6.648713 5.498393 30 C 7.532648 7.944699 9.420310 7.695689 6.299093 31 C 8.911417 9.267229 10.721582 9.006385 7.714853 32 H 1.093124 2.826299 2.624755 2.153233 2.109241 33 H 2.802850 1.091021 3.463368 4.141509 2.579856 34 H 2.758333 1.088597 2.834550 4.233022 3.100840 35 H 2.162071 4.168414 3.552934 1.089488 2.739088 36 H 2.173475 4.245177 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716929 38 H 3.223478 2.416009 2.742501 3.769916 3.755733 39 H 3.750600 3.880406 2.126386 3.626172 4.949029 40 H 5.142540 5.073627 3.421956 5.642336 6.450190 41 H 5.617369 5.715863 3.420722 5.387382 7.026763 42 H 5.086902 2.874603 3.924000 6.397681 5.602776 43 H 4.950645 5.457035 7.195036 5.791828 3.496425 44 H 6.496968 4.463367 5.019298 7.290407 7.000784 45 H 6.353400 6.877792 8.607195 6.892671 4.856991 46 H 4.553390 5.128069 6.179790 4.627283 3.701635 47 H 8.295333 8.709901 10.418305 8.638849 6.870415 48 H 7.031996 7.427412 8.542405 6.982384 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366100 0.000000 18 C 6.627023 6.821515 0.000000 19 C 1.381618 2.780971 7.984094 0.000000 20 C 2.749506 1.389334 8.151907 2.420552 0.000000 21 C 3.729335 4.310793 6.798854 4.487970 4.987970 22 C 6.646705 7.297460 1.365058 7.992973 8.555856 23 C 2.360679 2.383024 8.638076 1.384177 1.383112 24 C 7.898362 7.798471 1.474481 9.249583 9.165311 25 C 4.861996 4.345275 7.250891 5.529823 5.066695 26 C 9.112484 9.156492 2.509588 10.475906 10.518611 27 C 8.083716 7.567623 2.480819 9.389347 8.941247 28 C 10.302027 10.145730 3.778047 11.659432 11.522402 29 C 9.400969 8.732639 3.759062 10.690188 10.097037 30 C 10.435949 9.960622 4.269541 11.761412 11.335901 31 C 11.783958 11.180486 5.703927 13.095582 12.546965 32 H 2.732620 3.834497 4.309848 3.952153 4.793991 33 H 4.128553 4.489985 3.600767 5.458337 5.742153 34 H 2.888362 4.131990 4.740911 4.163685 5.122240 35 H 4.573342 3.848981 4.086571 5.597093 5.005733 36 H 3.398190 2.998792 5.344251 4.179519 3.846840 37 H 4.559783 4.625184 4.298093 5.519353 5.571672 38 H 4.022786 2.918549 4.926449 5.081373 4.236795 39 H 3.344957 1.082604 6.620737 3.863495 2.147661 40 H 2.150446 3.863214 8.629091 1.082296 3.405803 41 H 3.832450 2.164096 8.927935 3.393704 1.083075 42 H 3.660769 4.801612 7.060736 4.346305 5.358922 43 H 7.565806 8.337014 2.207954 8.900170 9.581546 44 H 5.748268 4.895804 7.966398 6.310785 5.522901 45 H 9.241568 9.551498 2.739006 10.604811 10.885643 46 H 7.313431 6.601673 2.664372 8.576625 7.966108 47 H 11.237186 11.178224 4.653449 12.602209 12.552824 48 H 9.734349 8.808972 4.626269 10.970956 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043313 8.835301 0.000000 24 C 7.775640 2.538227 9.791870 0.000000 25 C 2.087989 7.680918 5.595121 7.925329 0.000000 26 C 8.844695 3.029944 11.092076 1.398755 9.069864 27 C 7.889171 3.766725 9.742780 1.398227 7.678618 28 C 9.864763 4.410948 12.192870 2.419302 9.875356 29 C 9.015175 4.948612 10.974845 2.418631 8.610307 30 C 9.945631 5.212611 12.144158 2.795255 9.669788 31 C 11.167766 6.623553 13.418108 4.229659 10.739192 32 H 4.940934 4.218811 4.815528 5.690455 6.035527 33 H 3.203840 3.832663 6.120527 4.605616 3.871766 34 H 2.648085 4.578754 5.108076 5.994948 4.136970 35 H 6.393213 4.854214 5.749686 4.886785 6.519108 36 H 6.153598 5.777892 4.341776 6.391558 6.577660 37 H 7.003260 4.628229 5.943331 5.360836 7.591882 38 H 3.702620 5.675463 5.133710 5.598689 3.171075 39 H 4.708094 7.286811 3.369637 7.427941 4.306935 40 H 4.986932 8.486815 2.159290 9.959128 6.266829 41 H 5.781220 9.433190 2.138942 9.846530 5.544535 42 H 1.080659 6.923259 5.139262 8.155103 3.146951 43 H 7.607688 1.079181 9.805856 2.942457 8.489456 44 H 3.132014 8.509042 6.182890 8.500565 1.080530 45 H 9.029493 2.734907 11.337367 2.159061 9.482325 46 H 7.255321 4.024909 8.833430 2.140990 6.933329 47 H 10.735290 5.073701 13.185220 3.402323 10.807135 48 H 9.313644 5.888648 11.124706 3.401640 8.674687 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383419 2.783089 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454207 1.434405 32 H 6.809172 6.133870 8.073753 7.511008 8.384840 33 H 5.709589 4.866081 6.793969 6.099918 6.965694 34 H 7.037291 6.422632 8.245275 7.725867 8.553192 35 H 6.208862 4.685991 7.148633 5.868622 7.006728 36 H 7.673279 6.362477 8.730095 7.598740 8.701655 37 H 6.500628 5.568221 7.600441 6.816600 7.742347 38 H 6.934359 5.214749 7.774858 6.282879 7.495133 39 H 8.815342 7.018253 9.696794 8.090658 9.378242 40 H 11.126208 10.208068 12.358849 11.536315 12.551050 41 H 11.224228 9.494984 12.156493 10.573963 11.864491 42 H 9.154328 8.433534 10.255835 9.616151 10.469729 43 H 2.921024 4.307777 4.254798 5.307917 5.290327 44 H 9.644610 8.103478 10.338524 8.912431 10.006048 45 H 1.084067 3.396515 2.130262 3.865453 3.383312 46 H 3.385104 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866912 1.083839 3.400128 2.153095 48 H 3.865400 2.146344 3.400134 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282731 3.277204 0.000000 34 H 9.915851 2.613041 1.778631 0.000000 35 H 8.253183 3.057150 4.231624 4.726589 0.000000 36 H 9.984730 2.502769 4.713974 4.540440 1.774279 37 H 9.057444 2.480720 4.851980 4.875155 1.772863 38 H 8.660159 4.038194 2.586020 3.467524 3.459951 39 H 10.528911 4.291901 4.529121 4.591800 3.530008 40 H 13.912161 4.480256 6.133120 4.639545 6.470647 41 H 13.013108 5.771319 6.598838 6.124970 5.566050 42 H 11.739023 4.899355 3.588773 2.548372 6.825096 43 H 6.630666 5.153875 4.677160 5.364112 5.908640 44 H 10.977021 6.968168 4.766734 5.188994 7.119652 45 H 4.581282 6.841818 5.931471 7.069553 6.667484 46 H 4.598914 5.560691 4.360139 5.905361 3.838129 47 H 2.670949 8.953414 7.691486 9.091764 8.164361 48 H 2.672875 8.037532 6.577113 8.241416 6.090542 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971632 4.804887 0.000000 39 H 3.128718 4.680023 2.435981 0.000000 40 H 4.990803 6.172172 6.056511 4.945696 0.000000 41 H 4.505594 6.271640 4.790562 2.501497 4.290933 42 H 6.420818 7.176804 4.530114 5.371920 4.624105 43 H 6.813191 5.588193 6.670855 8.347806 9.325428 44 H 7.261059 8.340705 3.696194 4.694891 7.081843 45 H 7.979195 6.701700 7.471949 9.322001 11.165784 46 H 5.535933 4.965332 4.288035 5.996061 9.448509 47 H 9.713284 8.508968 8.810397 10.755622 13.263514 48 H 7.846809 7.236354 6.354668 8.060404 11.875627 41 42 43 44 45 41 H 0.000000 42 H 6.240403 0.000000 43 H 10.477876 7.589902 0.000000 44 H 5.812879 4.161987 9.319722 0.000000 45 H 11.661220 9.215424 2.264167 10.139459 0.000000 46 H 8.474622 7.866718 4.773331 7.332910 4.286455 47 H 13.207995 11.078418 4.708017 11.277641 2.455119 48 H 10.516648 10.006849 6.327833 8.855275 4.949342 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481680 4.293713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748958 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988054026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000005 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000001075 -0.000000395 2 9 0.000000347 -0.000000828 -0.000000070 3 9 0.000000759 0.000000335 0.000000190 4 8 0.000000094 0.000000701 0.000001191 5 7 0.000000992 -0.000000123 0.000000018 6 7 -0.000000074 -0.000000037 -0.000000631 7 7 -0.000000403 -0.000000176 0.000001644 8 7 -0.000000236 -0.000000705 0.000001935 9 7 0.000000086 0.000001079 -0.000000050 10 6 -0.000000120 0.000000385 -0.000001218 11 6 0.000000227 -0.000000416 -0.000000853 12 6 -0.000000346 -0.000000271 0.000000925 13 6 0.000000353 -0.000000049 0.000000925 14 6 -0.000000010 0.000000574 -0.000000548 15 6 -0.000000502 -0.000000262 -0.000000775 16 6 -0.000000432 -0.000000390 -0.000000911 17 6 0.000000062 0.000000412 0.000000212 18 6 0.000000626 -0.000000203 -0.000000264 19 6 0.000000758 -0.000000285 0.000000100 20 6 0.000000178 0.000000575 0.000000074 21 6 -0.000001107 0.000000081 0.000001586 22 6 -0.000000003 -0.000000677 -0.000000911 23 6 -0.000001411 -0.000000133 -0.000000423 24 6 -0.000000002 -0.000000130 -0.000000373 25 6 0.000000211 -0.000000176 0.000001244 26 6 -0.000000442 -0.000000345 -0.000000443 27 6 0.000000121 0.000000307 0.000000450 28 6 0.000000563 0.000000253 -0.000000726 29 6 -0.000000195 0.000000888 -0.000000378 30 6 -0.000000206 0.000000354 0.000000169 31 6 -0.000000099 0.000000807 0.000000061 32 1 -0.000000188 -0.000000444 -0.000000655 33 1 0.000000070 -0.000000659 0.000000267 34 1 0.000000262 -0.000000579 0.000000283 35 1 0.000000037 0.000000589 -0.000000822 36 1 0.000000029 0.000000374 -0.000001002 37 1 0.000000255 0.000000155 -0.000001327 38 1 -0.000000446 0.000000220 0.000000367 39 1 -0.000000313 0.000000928 0.000000029 40 1 -0.000000080 -0.000000622 -0.000000412 41 1 -0.000000081 0.000000970 0.000000148 42 1 0.000000253 -0.000001544 0.000001141 43 1 0.000000096 -0.000001173 -0.000000598 44 1 -0.000000211 0.000000269 0.000001892 45 1 0.000000126 -0.000000580 -0.000000625 46 1 -0.000000225 0.000000620 -0.000000124 47 1 -0.000000021 -0.000000081 -0.000000540 48 1 0.000000011 0.000001089 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000822 RMS 0.000000185 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 19 DE= -8.96D-11 DEPred=-1.00D-10 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.70D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00092 0.00300 0.00336 0.00506 0.00592 Eigenvalues --- 0.00714 0.00999 0.01211 0.01373 0.01528 Eigenvalues --- 0.01815 0.01883 0.01937 0.02097 0.02121 Eigenvalues --- 0.02172 0.02181 0.02208 0.02215 0.02216 Eigenvalues --- 0.02226 0.02229 0.02237 0.02245 0.02266 Eigenvalues --- 0.02275 0.02304 0.02312 0.02325 0.02377 Eigenvalues --- 0.02496 0.02526 0.02535 0.02916 0.03898 Eigenvalues --- 0.04840 0.04887 0.05328 0.05359 0.05604 Eigenvalues --- 0.05697 0.05732 0.05904 0.06373 0.06549 Eigenvalues --- 0.07138 0.08265 0.08449 0.09392 0.12803 Eigenvalues --- 0.14869 0.15521 0.15867 0.15967 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16043 0.16111 0.16219 0.16459 0.17222 Eigenvalues --- 0.18015 0.19150 0.20167 0.21981 0.22343 Eigenvalues --- 0.22789 0.23227 0.23405 0.24056 0.24122 Eigenvalues --- 0.24346 0.24702 0.24733 0.25001 0.25046 Eigenvalues --- 0.25090 0.25762 0.26068 0.26540 0.27275 Eigenvalues --- 0.28041 0.28545 0.28790 0.29582 0.31407 Eigenvalues --- 0.31789 0.32752 0.33405 0.34569 0.34651 Eigenvalues --- 0.34689 0.34783 0.34929 0.35048 0.35318 Eigenvalues --- 0.35490 0.35520 0.35560 0.35618 0.35624 Eigenvalues --- 0.35709 0.35721 0.35828 0.35993 0.36179 Eigenvalues --- 0.36459 0.40758 0.42161 0.42854 0.43174 Eigenvalues --- 0.43295 0.44157 0.45062 0.45782 0.46438 Eigenvalues --- 0.46982 0.47139 0.47741 0.47985 0.48162 Eigenvalues --- 0.48390 0.49316 0.50272 0.50873 0.52169 Eigenvalues --- 0.53137 0.53898 0.55835 0.56193 0.61501 Eigenvalues --- 0.63434 0.65927 1.30264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.92425361D-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: 0.40026 0.59974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R22 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 -0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13857 D101 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D102 0.01528 -0.00000 -0.00000 -0.00000 -0.00001 0.01527 D103 0.00576 0.00000 -0.00000 0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00001 -0.00000 -0.00001 -3.12727 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 -0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.392243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759771 2.566656 2 9 0 -3.543442 -1.055030 1.754651 3 9 0 -7.013421 -1.082231 -1.381384 4 8 0 -0.862336 0.244459 -1.287224 5 7 0 -2.099008 2.037825 0.691472 6 7 0 1.536896 -1.035418 0.247047 7 7 0 -1.809520 2.731362 -0.433530 8 7 0 -3.459806 3.749832 0.707971 9 7 0 8.612158 1.017475 -1.643641 10 6 0 -1.548993 -0.227390 -0.153790 11 6 0 -0.892902 -1.582440 0.254263 12 6 0 -1.400881 0.801073 0.990610 13 6 0 -3.031324 -0.457736 -0.478489 14 6 0 -0.803455 -2.536958 -0.940218 15 6 0 0.470509 -1.411124 0.874462 16 6 0 -3.957857 -0.859290 0.478603 17 6 0 -3.517304 -0.278523 -1.772409 18 6 0 2.641093 -0.992009 1.073307 19 6 0 -5.295860 -1.076199 0.211085 20 6 0 -4.853232 -0.484067 -2.093808 21 6 0 -3.086792 2.660117 1.352012 22 6 0 2.395864 -1.350567 2.367402 23 6 0 -5.720551 -0.879287 -1.091532 24 6 0 3.935175 -0.570499 0.506054 25 6 0 -2.652937 3.745245 -0.378296 26 6 0 5.119428 -0.637622 1.247375 27 6 0 3.985951 -0.089371 -0.805806 28 6 0 6.322542 -0.229836 0.699583 29 6 0 5.185182 0.320046 -1.363221 30 6 0 6.361189 0.252966 -0.611895 31 6 0 7.606787 0.676055 -1.183732 32 1 0 -1.543584 -2.021513 1.015016 33 1 0 -0.341143 1.025283 1.121042 34 1 0 -1.805793 0.414211 1.924112 35 1 0 -0.140024 -2.123304 -1.698989 36 1 0 -1.788617 -2.697634 -1.382206 37 1 0 -0.408865 -3.503397 -0.619121 38 1 0 -1.035525 1.201899 -1.363741 39 1 0 -2.814136 0.022693 -2.538473 40 1 0 -5.978578 -1.386713 0.991368 41 1 0 -5.223768 -0.343224 -3.101735 42 1 0 -3.491567 2.291205 2.283615 43 1 0 3.081601 -1.391280 3.199712 44 1 0 -2.680915 4.504533 -1.146570 45 1 0 5.108588 -1.019348 2.261953 46 1 0 3.068356 -0.041321 -1.378735 47 1 0 7.236025 -0.286040 1.280181 48 1 0 5.216733 0.693683 -2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629872 4.257934 6.293236 0.000000 5 N 5.098635 3.575261 6.179234 2.942916 0.000000 6 N 2.557510 5.299348 8.704132 3.122241 4.781436 7 N 5.972411 4.704400 6.520928 2.794751 1.352933 8 N 7.172582 4.918255 6.351568 4.797425 2.187010 9 N 9.349650 12.790710 15.768205 9.512656 11.010129 10 C 3.871297 2.881833 5.665485 1.406703 2.479553 11 C 2.836170 3.091066 6.355023 2.390539 3.840855 12 C 3.691037 2.935889 6.377602 2.405904 1.451351 13 C 5.018815 2.367686 4.130655 2.419016 2.909613 14 C 3.909396 4.118975 6.393320 2.803598 5.026878 15 C 1.748575 4.124722 7.823441 3.031554 4.304782 16 C 5.218954 1.355859 3.584093 3.730772 3.448754 17 C 6.256461 3.611619 3.608557 2.749140 3.667116 18 C 2.536730 6.222272 9.962093 4.401701 5.638639 19 C 6.514865 2.335383 2.342224 4.862634 4.488628 20 C 7.391060 4.105141 2.351970 4.136252 4.658698 21 C 5.970971 3.764700 6.074129 4.212976 1.341371 22 C 1.717605 5.978140 10.132130 5.149395 5.873143 23 C 7.476088 3.587680 1.340416 4.990326 4.980383 24 C 3.983939 7.597597 11.121873 5.186147 6.576405 25 C 7.105466 5.327767 6.582138 4.035827 2.089623 26 C 4.709788 8.687743 12.422322 6.556200 7.718346 27 C 4.970125 8.011253 11.059080 4.883553 6.617667 28 C 6.082372 9.956492 13.524234 7.469593 8.721516 29 C 6.287467 9.370209 12.278951 6.048467 7.760924 30 C 6.764311 10.267088 13.463100 7.255030 8.744108 31 C 8.194883 11.660118 14.726885 8.480745 9.978641 32 H 2.772957 2.341064 6.045172 3.301370 4.109915 33 H 3.318803 3.870901 7.431221 2.584777 2.073611 34 H 3.408575 2.281844 6.347050 3.351358 2.059489 35 H 4.370552 4.965087 6.959044 2.509500 5.183331 36 H 4.781764 3.951889 5.468831 3.085925 5.178904 37 H 3.809004 4.631940 7.075539 3.833852 5.939644 38 H 5.231709 4.594316 6.399438 0.975981 2.460420 39 H 6.470624 4.486010 4.493741 2.329019 3.873591 40 H 6.910529 2.573423 2.606447 5.833408 5.183480 41 H 8.348635 5.187933 2.590096 4.760243 5.460946 42 H 5.864622 3.388183 6.100471 4.883944 2.130338 43 H 2.453822 6.789142 11.090150 6.193777 6.699906 44 H 8.045488 6.330069 7.073732 4.634139 3.130761 45 H 4.441691 8.666963 12.657843 7.060156 7.985121 46 H 4.893058 7.386581 10.135370 3.942129 5.942243 47 H 6.784518 10.817272 14.517733 8.512136 9.637934 48 H 7.108816 9.843569 12.398719 6.192862 8.047491 6 7 8 9 10 6 N 0.000000 7 N 5.084320 0.000000 8 N 6.933837 2.250278 0.000000 9 N 7.605814 10.630764 12.598736 0.000000 10 C 3.215010 2.983344 4.495791 10.344966 0.000000 11 C 2.490623 4.463422 5.935316 10.035325 1.559847 12 C 3.543461 2.433346 3.607525 10.356015 1.545744 13 C 4.661411 3.415432 4.392598 11.794257 1.534860 14 C 3.023486 5.387401 7.021143 10.088735 2.551156 15 C 1.293053 4.906074 6.489265 8.861455 2.556739 16 C 5.502450 4.282537 4.641624 12.885319 2.569406 17 C 5.495092 3.710597 4.731093 12.199182 2.548880 18 C 1.379797 5.995165 7.735599 6.861010 4.432519 19 C 6.832973 5.202655 5.187347 14.186488 3.859097 20 C 6.827688 4.728603 5.264741 13.556327 3.840254 21 C 6.021330 2.196511 1.319624 12.187602 3.601383 22 C 2.309339 6.495584 7.940822 7.767779 4.814544 23 C 7.381511 5.363386 5.456915 14.468209 4.325069 24 C 2.456619 6.692281 8.566900 5.386745 5.534367 25 C 6.387527 1.319986 1.353157 11.659511 4.129277 26 C 3.740780 7.885798 9.651112 4.826643 6.826375 27 C 2.828669 6.456206 8.512948 4.829997 5.574923 28 C 4.874029 8.728290 10.560878 3.505542 7.917658 29 C 4.211916 7.456850 9.528330 3.508448 6.863783 30 C 5.066707 8.540184 10.508190 2.591493 7.937983 31 C 6.466826 9.667157 11.640280 1.157089 9.257716 32 H 3.324383 4.975825 6.088892 10.928999 2.141265 33 H 2.921881 2.735604 4.161713 9.370439 2.157148 34 H 4.010928 3.305703 3.916775 11.028440 2.189812 35 H 2.789734 5.287379 7.162970 9.298830 2.822645 36 H 4.059121 5.511299 6.980797 11.047466 2.769211 37 H 3.259931 6.392846 7.979896 10.142326 3.499806 38 H 3.770620 1.950286 4.081800 9.653504 1.941777 39 H 5.273538 3.574482 4.984762 11.504369 2.711059 40 H 7.560409 6.030749 5.727882 15.020419 4.719814 41 H 7.576282 5.313143 5.863321 13.978926 4.712512 42 H 6.363919 3.225818 2.147383 12.788506 4.007226 43 H 3.351265 7.356608 8.685033 7.736099 5.834639 44 H 7.100927 2.100451 2.148387 11.829630 4.965678 45 H 4.100864 8.318273 9.928611 5.628261 7.126458 46 H 2.444743 5.689890 7.832246 5.650218 4.780693 47 H 5.840292 9.688312 11.446243 3.484484 8.901475 48 H 4.840821 7.570336 9.703573 3.489456 7.181952 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524824 2.530059 0.000000 14 C 1.531629 3.902238 3.082167 0.000000 15 C 1.507609 2.899897 3.873275 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844200 4.480140 17 C 3.563016 3.644043 1.393744 3.627402 4.918471 18 C 3.675399 4.422616 5.905068 4.278558 2.219602 19 C 4.432176 4.393481 2.446658 4.862203 5.814056 20 C 4.733294 4.804575 2.435015 4.684637 6.165410 21 C 4.900765 2.535538 3.615912 6.121889 5.427471 22 C 3.916006 4.576066 6.192787 4.752212 2.437115 23 C 5.060809 5.081188 2.790245 5.191204 6.517453 24 C 4.939408 5.530777 7.036629 5.330411 3.584172 25 C 5.646423 3.479899 4.221169 6.572855 6.157391 26 C 6.166609 6.682081 8.333410 6.593450 4.727560 27 C 5.211161 5.747865 7.034555 5.380256 4.114445 28 C 7.354622 7.797354 9.430514 7.667568 5.972631 29 C 6.571058 7.010572 8.300522 6.648698 5.498392 30 C 7.532647 7.944694 9.420308 7.695687 6.299093 31 C 8.911416 9.267226 10.721579 9.006383 7.714852 32 H 1.093124 2.826297 2.624753 2.153233 2.109242 33 H 2.802849 1.091021 3.463368 4.141508 2.579856 34 H 2.758330 1.088596 2.834556 4.233021 3.100832 35 H 2.162071 4.168415 3.552936 1.089488 2.739088 36 H 2.173474 4.245179 2.716278 1.091656 3.442573 37 H 2.164986 4.701466 4.021581 1.092157 2.716927 38 H 3.223480 2.416011 2.742494 3.769918 3.755739 39 H 3.750596 3.880411 2.126386 3.626165 4.949025 40 H 5.142542 5.073631 3.421957 5.642339 6.450193 41 H 5.617364 5.715870 3.420723 5.387373 7.026759 42 H 5.086891 2.874600 3.923993 6.397671 5.602767 43 H 4.950645 5.457031 7.195034 5.791827 3.496424 44 H 6.496966 4.463367 5.019287 7.290407 7.000789 45 H 6.353407 6.877749 8.607183 6.892699 4.856995 46 H 4.553383 5.128109 6.179801 4.627248 3.701631 47 H 8.295337 8.709869 10.418295 8.638869 6.870418 48 H 7.031991 7.427441 8.542413 6.982359 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366100 0.000000 18 C 6.627023 6.821511 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749506 1.389334 8.151903 2.420552 0.000000 21 C 3.729319 4.310795 6.798850 4.487957 4.987973 22 C 6.646705 7.297456 1.365058 7.992972 8.555852 23 C 2.360680 2.383024 8.638073 1.384177 1.383112 24 C 7.898362 7.798467 1.474482 9.249581 9.165307 25 C 4.861979 4.345273 7.250895 5.529805 5.066691 26 C 9.112478 9.156484 2.509589 10.475900 10.518604 27 C 8.083722 7.567624 2.480819 9.389351 8.941246 28 C 10.302022 10.145722 3.778048 11.659426 11.522395 29 C 9.400974 8.732639 3.759062 10.690191 10.097035 30 C 10.435948 9.960618 4.269542 11.761410 11.335895 31 C 11.783957 11.180481 5.703927 13.095580 12.546960 32 H 2.732621 3.834491 4.309849 3.952151 4.793985 33 H 4.128555 4.489985 3.600761 5.458340 5.742155 34 H 2.888370 4.131999 4.740898 4.163695 5.122252 35 H 4.573345 3.848978 4.086571 5.597094 5.005728 36 H 3.398194 2.998785 5.344252 4.179519 3.846833 37 H 4.559785 4.625178 4.298095 5.519352 5.571665 38 H 4.022779 2.918542 4.926454 5.081364 4.236787 39 H 3.344957 1.082604 6.620732 3.863494 2.147660 40 H 2.150446 3.863214 8.629092 1.082296 3.405802 41 H 3.832450 2.164096 8.927930 3.393704 1.083075 42 H 3.660753 4.801613 7.060726 4.346293 5.358926 43 H 7.565806 8.337011 2.207954 8.900170 9.581543 44 H 5.748249 4.895800 7.966404 6.310764 5.522894 45 H 9.241558 9.551488 2.739008 10.604803 10.885635 46 H 7.313443 6.601679 2.664371 8.576632 7.966110 47 H 11.237177 11.178213 4.653450 12.602201 12.552815 48 H 9.734358 8.808975 4.626269 10.970961 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868487 0.000000 23 C 5.043309 8.835299 0.000000 24 C 7.775638 2.538227 9.791868 0.000000 25 C 2.087989 7.680921 5.595110 7.925336 0.000000 26 C 8.844664 3.029942 11.092071 1.398756 9.069840 27 C 7.889204 3.766727 9.742781 1.398227 7.678664 28 C 9.864738 4.410947 12.192865 2.419302 9.875338 29 C 9.015207 4.948614 10.974845 2.418631 8.610352 30 C 9.945634 5.212612 12.144154 2.795255 9.669801 31 C 11.167772 6.623554 13.418104 4.229658 10.739208 32 H 4.940923 4.218812 4.815524 5.690456 6.035519 33 H 3.203844 3.832660 6.120531 4.605608 3.871770 34 H 2.648084 4.578741 5.108089 5.994936 4.136970 35 H 6.393212 4.854213 5.749684 4.886785 6.519113 36 H 6.153592 5.777891 4.341772 6.391559 6.577657 37 H 7.003253 4.628229 5.943326 5.360839 7.591881 38 H 3.702621 5.675468 5.133702 5.598696 3.171077 39 H 4.708101 7.286807 3.369637 7.427936 4.306941 40 H 4.986916 8.486817 2.159290 9.959129 6.266807 41 H 5.781227 9.433185 2.138942 9.846524 5.544535 42 H 1.080659 6.923248 5.139260 8.155095 3.146952 43 H 7.607686 1.079181 9.805854 2.942458 8.489462 44 H 3.132015 8.509047 6.182874 8.500575 1.080530 45 H 9.029436 2.734904 11.337360 2.159061 9.482275 46 H 7.255384 4.024912 8.833434 2.140990 6.933409 47 H 10.735248 5.073700 13.185212 3.402323 10.807099 48 H 9.313699 5.888652 11.124709 3.401640 8.674760 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383419 2.783089 0.000000 29 C 2.781486 1.384373 2.418908 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717927 3.720102 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511006 8.384840 33 H 5.709558 4.866101 6.793942 6.099933 6.965687 34 H 7.037259 6.422642 8.245247 7.725875 8.553182 35 H 6.208877 4.685971 7.148645 5.868604 7.006726 36 H 7.673293 6.362460 8.730107 7.598725 8.701653 37 H 6.500654 5.568198 7.600462 6.816580 7.742348 38 H 6.934350 5.214776 7.774851 6.282902 7.495140 39 H 8.815334 7.018253 9.696786 8.090657 9.378237 40 H 11.126205 10.208074 12.358845 11.536319 12.551050 41 H 11.224221 9.494980 12.156485 10.573958 11.864484 42 H 9.154292 8.433560 10.255805 9.616176 10.469728 43 H 2.921020 4.307782 4.254797 5.307922 5.290330 44 H 9.644589 8.103529 10.338509 8.912483 10.006066 45 H 1.084067 3.396516 2.130262 3.865453 3.383311 46 H 3.385104 1.082837 3.865833 2.147505 3.393729 47 H 2.145849 3.866912 1.083838 3.400128 2.153095 48 H 3.865400 2.146345 3.400134 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282725 3.277205 0.000000 34 H 9.915842 2.613037 1.778631 0.000000 35 H 8.253180 3.057150 4.231622 4.726588 0.000000 36 H 9.984728 2.502769 4.713973 4.540442 1.774279 37 H 9.057443 2.480720 4.851978 4.875151 1.772863 38 H 8.660166 4.038192 2.586021 3.467526 3.459955 39 H 10.528905 4.291896 4.529121 4.591808 3.530002 40 H 13.912161 4.480257 6.133125 4.639556 6.470650 41 H 13.013101 5.771312 6.598840 6.124981 5.566043 42 H 11.739023 4.899339 3.588775 2.548368 6.825091 43 H 6.630669 5.153875 4.677159 5.364100 5.908637 44 H 10.977042 6.968161 4.766737 5.188994 7.119658 45 H 4.581281 6.841826 5.931422 7.069505 6.667512 46 H 4.598914 5.560684 4.360185 5.905390 3.838088 47 H 2.670947 8.953420 7.691448 9.091726 8.164380 48 H 2.672875 8.037528 6.577144 8.241437 6.090513 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971630 4.804890 0.000000 39 H 3.128709 4.680016 2.435976 0.000000 40 H 4.990806 6.172174 6.056503 4.945695 0.000000 41 H 4.505584 6.271631 4.790554 2.501496 4.290933 42 H 6.420809 7.176791 4.530114 5.371926 4.624090 43 H 6.813189 5.588191 6.670862 8.347802 9.325430 44 H 7.261056 8.340705 3.696196 4.694895 7.081818 45 H 7.979222 6.701744 7.471929 9.321990 11.165779 46 H 5.535901 4.965284 4.288084 5.996066 9.448518 47 H 9.713303 8.509000 8.810382 10.755612 13.263508 48 H 7.846783 7.236319 6.354704 8.060406 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240411 0.000000 43 H 10.477872 7.589892 0.000000 44 H 5.812876 4.161988 9.319730 0.000000 45 H 11.661213 9.215362 2.264156 10.139411 0.000000 46 H 8.474620 7.866770 4.773337 7.332995 4.286455 47 H 13.207986 11.078371 4.708014 11.277607 2.455118 48 H 10.516645 10.006896 6.327839 8.855357 4.949342 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481680 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748960 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991768050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000001070 -0.000000523 2 9 0.000000352 -0.000000845 0.000000004 3 9 0.000000282 0.000000274 0.000000019 4 8 0.000000017 0.000000741 0.000000879 5 7 0.000000271 0.000000182 0.000000147 6 7 -0.000000357 -0.000000436 -0.000000275 7 7 -0.000000211 -0.000000189 0.000001416 8 7 -0.000000188 -0.000000877 0.000002079 9 7 -0.000000214 0.000001005 0.000000101 10 6 -0.000000101 0.000000142 -0.000000670 11 6 0.000000293 -0.000000371 -0.000000909 12 6 -0.000000131 -0.000000444 0.000000596 13 6 0.000000146 -0.000000072 0.000000797 14 6 -0.000000153 0.000000601 -0.000000559 15 6 -0.000000278 0.000000135 -0.000000957 16 6 0.000000186 -0.000000257 -0.000000921 17 6 0.000000002 0.000000476 0.000000142 18 6 0.000000727 -0.000000025 -0.000000080 19 6 -0.000000035 -0.000000329 -0.000000327 20 6 0.000000133 0.000000576 -0.000000014 21 6 -0.000000774 0.000000021 0.000001466 22 6 0.000000030 -0.000000718 -0.000000900 23 6 -0.000000607 -0.000000065 0.000000123 24 6 0.000000056 -0.000000226 -0.000000400 25 6 0.000000395 -0.000000426 0.000001355 26 6 -0.000000361 -0.000000195 -0.000000609 27 6 0.000000097 0.000000332 0.000000339 28 6 0.000000251 0.000000219 -0.000000909 29 6 -0.000000095 0.000000841 -0.000000150 30 6 -0.000000206 0.000000341 0.000000256 31 6 0.000000279 0.000000918 -0.000000192 32 1 -0.000000124 -0.000000574 -0.000000579 33 1 0.000000018 -0.000000543 0.000000299 34 1 0.000000119 -0.000000598 0.000000340 35 1 0.000000049 0.000000612 -0.000000816 36 1 0.000000022 0.000000357 -0.000001025 37 1 0.000000272 0.000000112 -0.000001374 38 1 -0.000000230 0.000000350 0.000000350 39 1 -0.000000301 0.000000889 0.000000086 40 1 0.000000070 -0.000000622 -0.000000306 41 1 -0.000000057 0.000000965 0.000000182 42 1 0.000000103 -0.000001361 0.000001131 43 1 0.000000170 -0.000001154 -0.000000618 44 1 -0.000000325 0.000000309 0.000001936 45 1 0.000000142 -0.000000695 -0.000000511 46 1 -0.000000218 0.000000688 -0.000000145 47 1 0.000000016 -0.000000139 -0.000000467 48 1 -0.000000028 0.000001144 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000155 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 20 DE= -2.36D-11 DEPred=-4.39D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 1.11D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00136 0.00293 0.00336 0.00489 0.00507 Eigenvalues --- 0.00717 0.00989 0.01162 0.01464 0.01522 Eigenvalues --- 0.01820 0.01894 0.01921 0.02095 0.02121 Eigenvalues --- 0.02172 0.02181 0.02196 0.02208 0.02220 Eigenvalues --- 0.02226 0.02228 0.02237 0.02245 0.02266 Eigenvalues --- 0.02275 0.02303 0.02311 0.02324 0.02370 Eigenvalues --- 0.02506 0.02516 0.02535 0.02910 0.03902 Eigenvalues --- 0.04788 0.04882 0.05307 0.05419 0.05603 Eigenvalues --- 0.05704 0.05763 0.05924 0.06350 0.06543 Eigenvalues --- 0.07191 0.08251 0.08437 0.09424 0.12532 Eigenvalues --- 0.14669 0.15068 0.15669 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16007 Eigenvalues --- 0.16043 0.16099 0.16176 0.16728 0.17205 Eigenvalues --- 0.17818 0.18962 0.20364 0.21962 0.22323 Eigenvalues --- 0.22777 0.23006 0.23350 0.23952 0.24106 Eigenvalues --- 0.24288 0.24634 0.24789 0.25002 0.25064 Eigenvalues --- 0.25103 0.25752 0.26012 0.26896 0.27429 Eigenvalues --- 0.27751 0.28634 0.28775 0.29619 0.31439 Eigenvalues --- 0.31802 0.32713 0.33432 0.34567 0.34658 Eigenvalues --- 0.34711 0.34818 0.34924 0.35081 0.35279 Eigenvalues --- 0.35492 0.35514 0.35543 0.35623 0.35627 Eigenvalues --- 0.35710 0.35722 0.35811 0.36024 0.36171 Eigenvalues --- 0.36434 0.40844 0.42165 0.42691 0.42895 Eigenvalues --- 0.43337 0.44010 0.45175 0.46045 0.46741 Eigenvalues --- 0.47093 0.47187 0.47734 0.48002 0.48311 Eigenvalues --- 0.48623 0.49220 0.50288 0.50466 0.52166 Eigenvalues --- 0.53184 0.53568 0.54953 0.56117 0.61521 Eigenvalues --- 0.64725 0.66229 1.30586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.94114827D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35679973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53482 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06570 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79489 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93347 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09673 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14358 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.408716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759748 2.566666 2 9 0 -3.543444 -1.055005 1.754653 3 9 0 -7.013410 -1.082255 -1.381397 4 8 0 -0.862331 0.244473 -1.287217 5 7 0 -2.099019 2.037834 0.691474 6 7 0 1.536899 -1.035412 0.247052 7 7 0 -1.809542 2.731368 -0.433532 8 7 0 -3.459843 3.749820 0.707968 9 7 0 8.612167 1.017451 -1.643649 10 6 0 -1.548991 -0.227378 -0.153787 11 6 0 -0.892900 -1.582427 0.254270 12 6 0 -1.400882 0.801088 0.990612 13 6 0 -3.031320 -0.457730 -0.478489 14 6 0 -0.803451 -2.536948 -0.940207 15 6 0 0.470510 -1.411108 0.874470 16 6 0 -3.957856 -0.859280 0.478601 17 6 0 -3.517295 -0.278532 -1.772413 18 6 0 2.641097 -0.992004 1.073311 19 6 0 -5.295856 -1.076199 0.211080 20 6 0 -4.853220 -0.484087 -2.093816 21 6 0 -3.086812 2.660113 1.352013 22 6 0 2.395868 -1.350553 2.367408 23 6 0 -5.720542 -0.879302 -1.091541 24 6 0 3.935181 -0.570503 0.506055 25 6 0 -2.652975 3.745240 -0.378300 26 6 0 5.119441 -0.637670 1.247359 27 6 0 3.985949 -0.089338 -0.805791 28 6 0 6.322556 -0.229888 0.699564 29 6 0 5.185181 0.320074 -1.363209 30 6 0 6.361196 0.252951 -0.611899 31 6 0 7.606795 0.676035 -1.183738 32 1 0 -1.543585 -2.021497 1.015024 33 1 0 -0.341145 1.025305 1.121037 34 1 0 -1.805786 0.414228 1.924118 35 1 0 -0.140023 -2.123294 -1.698981 36 1 0 -1.788613 -2.697631 -1.382193 37 1 0 -0.408855 -3.503383 -0.619108 38 1 0 -1.035536 1.201909 -1.363745 39 1 0 -2.814127 0.022681 -2.538478 40 1 0 -5.978577 -1.386708 0.991362 41 1 0 -5.223751 -0.343256 -3.101747 42 1 0 -3.491580 2.291196 2.283617 43 1 0 3.081605 -1.391264 3.199718 44 1 0 -2.680965 4.504524 -1.146577 45 1 0 5.108606 -1.019429 2.261925 46 1 0 3.068348 -0.041256 -1.378709 47 1 0 7.236045 -0.286126 1.280149 48 1 0 5.216728 0.693740 -2.380202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629870 4.257932 6.293239 0.000000 5 N 5.098635 3.575243 6.179238 2.942917 0.000000 6 N 2.557510 5.299352 8.704127 3.122242 4.781449 7 N 5.972416 4.704380 6.520921 2.794752 1.352932 8 N 7.172582 4.918219 6.351554 4.797425 2.187009 9 N 9.349649 12.790715 15.768202 9.512657 11.010154 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390540 3.840853 12 C 3.691037 2.935883 6.377608 2.405902 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118979 6.393306 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031552 4.304784 16 C 5.218958 1.355859 3.584093 3.730772 3.448746 17 C 6.256459 3.611618 3.608557 2.749143 3.667123 18 C 2.536730 6.222278 9.962090 4.401701 5.638654 19 C 6.514867 2.335384 2.342223 4.862634 4.488624 20 C 7.391057 4.105141 2.351971 4.136254 4.658706 21 C 5.970967 3.764669 6.074128 4.212977 1.341372 22 C 1.717605 5.978147 10.132129 5.149393 5.873153 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597603 11.121871 5.186148 6.576426 25 C 7.105469 5.327736 6.582120 4.035827 2.089622 26 C 4.709789 8.687756 12.422323 6.556207 7.718387 27 C 4.970123 8.011251 11.059074 4.883546 6.617666 28 C 6.082373 9.956504 13.524234 7.469599 8.721557 29 C 6.287466 9.370208 12.278944 6.048462 7.760927 30 C 6.764310 10.267093 13.463097 7.255030 8.744131 31 C 8.194883 11.660123 14.726882 8.480746 9.978665 32 H 2.772961 2.341067 6.045163 3.301370 4.109910 33 H 3.318810 3.870901 7.431225 2.584767 2.073611 34 H 3.408569 2.281845 6.347065 3.351358 2.059488 35 H 4.370555 4.965088 6.959028 2.509501 5.183331 36 H 4.781765 3.951893 5.468816 3.085935 5.178906 37 H 3.809003 4.631949 7.075528 3.833854 5.939643 38 H 5.231717 4.594308 6.399430 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910533 2.573425 2.606445 5.833408 5.183473 41 H 8.348631 5.187932 2.590097 4.760245 5.460958 42 H 5.864611 3.388149 6.100475 4.883941 2.130337 43 H 2.453821 6.789150 11.090150 6.193775 6.699915 44 H 8.045493 6.330037 7.073706 4.634139 3.130759 45 H 4.441692 8.666981 12.657844 7.060167 7.985176 46 H 4.893054 7.386572 10.135361 3.942112 5.942218 47 H 6.784519 10.817288 14.517735 8.512145 9.637985 48 H 7.108814 9.843564 12.398711 6.192852 8.047480 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933853 2.250279 0.000000 9 N 7.605814 10.630800 12.598784 0.000000 10 C 3.215013 2.983341 4.495784 10.344971 0.000000 11 C 2.490622 4.463421 5.935309 10.035325 1.559847 12 C 3.543469 2.433345 3.607523 10.356027 1.545745 13 C 4.661411 3.415422 4.392583 11.794259 1.534859 14 C 3.023480 5.387401 7.021135 10.088729 2.551157 15 C 1.293053 4.906079 6.489265 8.861456 2.556739 16 C 5.502451 4.282521 4.641597 12.885322 2.569405 17 C 5.495087 3.710596 4.731090 12.199180 2.548880 18 C 1.379797 5.995187 7.735621 6.861010 4.432523 19 C 6.832972 5.202641 5.187321 14.186490 3.859096 20 C 6.827683 4.728601 5.264738 13.556324 3.840253 21 C 6.021341 2.196512 1.319623 12.187634 3.601379 22 C 2.309339 6.495600 7.940837 7.767779 4.814546 23 C 7.381508 5.363379 5.456901 14.468208 4.325070 24 C 2.456619 6.692311 8.566932 5.386745 5.534371 25 C 6.387545 1.319986 1.353158 11.659560 4.129270 26 C 3.740778 7.885850 9.651172 4.826643 6.826386 27 C 2.828671 6.456213 8.512956 4.829998 5.574920 28 C 4.874028 8.728343 10.560941 3.505541 7.917668 29 C 4.211917 7.456862 9.528345 3.508449 6.863780 30 C 5.066707 8.540218 10.508232 2.591493 7.937987 31 C 6.466827 9.667193 11.640325 1.157089 9.257720 32 H 3.324383 4.975819 6.088877 10.929000 2.141264 33 H 2.921892 2.735604 4.161717 9.370450 2.157146 34 H 4.010929 3.305702 3.916771 11.028444 2.189815 35 H 2.789731 5.287381 7.162965 9.298826 2.822643 36 H 4.059118 5.511300 6.980788 11.047461 2.769215 37 H 3.259919 6.392847 7.979888 10.142310 3.499807 38 H 3.770635 1.950289 4.081802 9.653524 1.941776 39 H 5.273535 3.574490 4.984769 11.504368 2.711061 40 H 7.560409 6.030732 5.727850 15.020422 4.719814 41 H 7.576274 5.313145 5.863324 13.978920 4.712511 42 H 6.363923 3.225818 2.147385 12.788531 4.007219 43 H 3.351265 7.356624 8.685050 7.736098 5.834642 44 H 7.100948 2.100450 2.148387 11.829691 4.965671 45 H 4.100861 8.318338 9.928687 5.628261 7.126473 46 H 2.444746 5.689870 7.832225 5.650219 4.780680 47 H 5.840290 9.688376 11.446321 3.484482 8.901488 48 H 4.840824 7.570332 9.703571 3.489456 7.181945 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480139 17 C 3.563009 3.644049 1.393744 3.627390 4.918466 18 C 3.675399 4.422625 5.905069 4.278553 2.219602 19 C 4.432173 4.393484 2.446658 4.862196 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900759 2.535536 3.615904 6.121883 5.427469 22 C 3.916007 4.576072 6.192789 4.752209 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939407 5.530789 7.036631 5.330404 3.584172 25 C 5.646418 3.479897 4.221153 6.572850 6.157394 26 C 6.166607 6.682108 8.333417 6.593433 4.727559 27 C 5.211162 5.747858 7.034551 5.380262 4.114446 28 C 7.354621 7.797379 9.430520 7.667552 5.972631 29 C 6.571059 7.010568 8.300518 6.648701 5.498393 30 C 7.532647 7.944706 9.420309 7.695680 6.299093 31 C 8.911416 9.267237 10.721580 9.006376 7.714853 32 H 1.093124 2.826296 2.624749 2.153233 2.109243 33 H 2.802852 1.091021 3.463368 4.141509 2.579861 34 H 2.758330 1.088596 2.834566 4.233021 3.100828 35 H 2.162071 4.168415 3.552929 1.089489 2.739089 36 H 2.173475 4.245182 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716924 38 H 3.223483 2.416015 2.742486 3.769920 3.755747 39 H 3.750590 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073633 3.421957 5.642334 6.450192 41 H 5.617355 5.715877 3.420722 5.387355 7.026750 42 H 5.086879 2.874596 3.923986 6.397659 5.602758 43 H 4.950646 5.457036 7.195036 5.791824 3.496425 44 H 6.496962 4.463365 5.019268 7.290402 7.000794 45 H 6.353402 6.877787 8.607193 6.892673 4.856993 46 H 4.553385 5.128084 6.179789 4.627266 3.701631 47 H 8.295335 8.709902 10.418304 8.638848 6.870417 48 H 7.031993 7.427427 8.542405 6.982370 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381617 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729302 4.310799 6.798866 4.487943 4.987979 22 C 6.646709 7.297454 1.365057 7.992974 8.555850 23 C 2.360680 2.383025 8.638072 1.384178 1.383112 24 C 7.898365 7.798465 1.474481 9.249583 9.165304 25 C 4.861954 4.345266 7.250920 5.529780 5.066683 26 C 9.112487 9.156485 2.509589 10.475906 10.518604 27 C 8.083719 7.567617 2.480818 9.389347 8.941239 28 C 10.302030 10.145723 3.778048 11.659432 11.522394 29 C 9.400971 8.732632 3.759061 10.690187 10.097027 30 C 10.435951 9.960615 4.269541 11.761411 11.335892 31 C 11.783960 11.180479 5.703927 13.095581 12.546956 32 H 2.732618 3.834483 4.309851 3.952145 4.793976 33 H 4.128557 4.489986 3.600774 5.458342 5.742157 34 H 2.888381 4.132011 4.740900 4.163707 5.122267 35 H 4.573340 3.848962 4.086569 5.597084 5.005709 36 H 3.398192 2.998776 5.344248 4.179512 3.846818 37 H 4.559787 4.625168 4.298082 5.519349 5.571652 38 H 4.022771 2.918535 4.926471 5.081356 4.236780 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150447 3.863213 8.629096 1.082296 3.405801 41 H 3.832449 2.164096 8.927924 3.393704 1.083075 42 H 3.660737 4.801619 7.060734 4.346283 5.358935 43 H 7.565811 8.337010 2.207954 8.900173 9.581541 44 H 5.748221 4.895788 7.966433 6.310733 5.522879 45 H 9.241571 9.551491 2.739007 10.604812 10.885636 46 H 7.313433 6.601667 2.664370 8.576622 7.966099 47 H 11.237189 11.178217 4.653450 12.602209 12.552816 48 H 9.734352 8.808966 4.626268 10.970955 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868497 0.000000 23 C 5.043307 8.835300 0.000000 24 C 7.775662 2.538227 9.791867 0.000000 25 C 2.087989 7.680939 5.595093 7.925371 0.000000 26 C 8.844712 3.029944 11.092073 1.398755 9.069902 27 C 7.889205 3.766725 9.742775 1.398227 7.678675 28 C 9.864786 4.410949 12.192867 2.419302 9.875403 29 C 9.015214 4.948612 10.974839 2.418631 8.610371 30 C 9.945664 5.212612 12.144153 2.795254 9.669846 31 C 11.167803 6.623553 13.418103 4.229658 10.739256 32 H 4.940910 4.218815 4.815516 5.690457 6.035508 33 H 3.203847 3.832673 6.120535 4.605623 3.871772 34 H 2.648081 4.578740 5.108104 5.994940 4.136967 35 H 6.393208 4.854213 5.749669 4.886781 6.519111 36 H 6.153587 5.777889 4.341759 6.391554 6.577652 37 H 7.003246 4.628220 5.943317 5.360823 7.591877 38 H 3.702625 5.675482 5.133694 5.598716 3.171079 39 H 4.708113 7.286805 3.369636 7.427934 4.306946 40 H 4.986897 8.486822 2.159289 9.959132 6.266777 41 H 5.781238 9.433181 2.138942 9.846518 5.544533 42 H 1.080659 6.923251 5.139263 8.155110 3.146952 43 H 7.607696 1.079181 9.805856 2.942458 8.489481 44 H 3.132014 8.509069 6.182850 8.500616 1.080530 45 H 9.029499 2.734908 11.337364 2.159060 9.482352 46 H 7.255359 4.024907 8.833424 2.140989 6.933390 47 H 10.735310 5.073702 13.185217 3.402323 10.807177 48 H 9.313691 5.888649 11.124702 3.401640 8.674761 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717927 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133869 8.073757 7.511008 8.384841 33 H 5.709592 4.866091 6.793972 6.099927 6.965699 34 H 7.037277 6.422631 8.245263 7.725866 8.553186 35 H 6.208861 4.685980 7.148631 5.868610 7.006721 36 H 7.673278 6.362467 8.730093 7.598730 8.701647 37 H 6.500620 5.568200 7.600431 6.816579 7.742331 38 H 6.934382 5.214781 7.774882 6.282909 7.495160 39 H 8.815335 7.018247 9.696787 8.090650 9.378234 40 H 11.126213 10.208071 12.358853 11.536317 12.551053 41 H 11.224217 9.494971 12.156481 10.573949 11.864477 42 H 9.154331 8.433554 10.255844 9.616176 10.469749 43 H 2.921024 4.307778 4.254800 5.307919 5.290329 44 H 9.644658 8.103545 10.338582 8.912508 10.006119 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282737 3.277209 0.000000 34 H 9.915846 2.613036 1.778631 0.000000 35 H 8.253175 3.057151 4.231622 4.726587 0.000000 36 H 9.984723 2.502767 4.713976 4.540446 1.774279 37 H 9.057427 2.480723 4.851979 4.875150 1.772863 38 H 8.660186 4.038193 2.586022 3.467530 3.459956 39 H 10.528903 4.291890 4.529122 4.591821 3.529985 40 H 13.912164 4.480254 6.133129 4.639568 6.470643 41 H 13.013095 5.771302 6.598842 6.124997 5.566021 42 H 11.739047 4.899320 3.588776 2.548362 6.825081 43 H 6.630668 5.153878 4.677171 5.364098 5.908638 44 H 10.977099 6.968149 4.766739 5.188991 7.119656 45 H 4.581282 6.841824 5.931471 7.069534 6.667489 46 H 4.598915 5.560687 4.360152 5.905364 3.838111 47 H 2.670946 8.953419 7.691488 9.091750 8.164361 48 H 2.672875 8.037531 6.577124 8.241420 6.090527 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971634 4.804892 0.000000 39 H 3.128701 4.680005 2.435973 0.000000 40 H 4.990800 6.172174 6.056495 4.945695 0.000000 41 H 4.505566 6.271613 4.790547 2.501494 4.290932 42 H 6.420799 7.176779 4.530116 5.371937 4.624074 43 H 6.813187 5.588183 6.670875 8.347801 9.325436 44 H 7.261049 8.340700 3.696196 4.694894 7.081783 45 H 7.979197 6.701698 7.471968 9.321994 11.165790 46 H 5.535920 4.965305 4.288070 5.996054 9.448510 47 H 9.713283 8.508961 8.810419 10.755615 13.263519 48 H 7.846796 7.236330 6.354701 8.060397 11.875629 41 42 43 44 45 41 H 0.000000 42 H 6.240425 0.000000 43 H 10.477868 7.589895 0.000000 44 H 5.812866 4.161989 9.319753 0.000000 45 H 11.661210 9.215417 2.264167 10.139495 0.000000 46 H 8.474608 7.866741 4.773331 7.332980 4.286454 47 H 13.207983 11.078424 4.708020 11.277696 2.455120 48 H 10.516634 10.006883 6.327835 8.855363 4.949342 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993259528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2448 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 765. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000001066 -0.000000513 2 9 0.000000126 -0.000000878 -0.000000162 3 9 -0.000000126 0.000000206 -0.000000144 4 8 -0.000000084 0.000000520 0.000000291 5 7 0.000000103 -0.000000512 0.000000899 6 7 -0.000000575 -0.000000089 0.000000021 7 7 -0.000000506 0.000000014 0.000001528 8 7 0.000000053 -0.000000485 0.000001621 9 7 -0.000000324 0.000000968 0.000000158 10 6 -0.000000062 -0.000000064 0.000000126 11 6 0.000000197 -0.000000079 -0.000000626 12 6 0.000000028 -0.000000515 0.000000301 13 6 0.000000017 -0.000000002 0.000000268 14 6 0.000000054 0.000000401 -0.000000791 15 6 0.000000704 -0.000000232 -0.000001163 16 6 0.000000322 -0.000000264 -0.000000250 17 6 -0.000000122 0.000000543 -0.000000027 18 6 0.000000173 -0.000000361 -0.000000630 19 6 -0.000000359 -0.000000358 -0.000000506 20 6 -0.000000121 0.000000589 -0.000000021 21 6 -0.000000117 -0.000000574 0.000000992 22 6 0.000000101 -0.000000786 -0.000000584 23 6 0.000000240 0.000000114 0.000000397 24 6 0.000000130 -0.000000074 -0.000000264 25 6 -0.000000136 0.000000237 0.000001351 26 6 0.000000074 -0.000000141 -0.000000556 27 6 -0.000000032 0.000000471 -0.000000199 28 6 -0.000000123 0.000000125 -0.000000654 29 6 0.000000110 0.000000712 0.000000014 30 6 -0.000000007 0.000000500 -0.000000004 31 6 0.000000066 0.000000874 -0.000000178 32 1 0.000000120 -0.000000521 -0.000000596 33 1 0.000000033 -0.000000485 0.000000410 34 1 0.000000048 -0.000000810 0.000000318 35 1 0.000000012 0.000000620 -0.000000764 36 1 0.000000025 0.000000408 -0.000000958 37 1 0.000000177 0.000000186 -0.000001370 38 1 -0.000000142 0.000000430 0.000000553 39 1 -0.000000113 0.000000890 0.000000110 40 1 0.000000205 -0.000000646 -0.000000212 41 1 -0.000000080 0.000000973 0.000000156 42 1 -0.000000025 -0.000001115 0.000001134 43 1 0.000000256 -0.000001081 -0.000000554 44 1 -0.000000333 0.000000384 0.000001965 45 1 0.000000141 -0.000000631 -0.000000464 46 1 -0.000000107 0.000000624 -0.000000160 47 1 0.000000030 -0.000000135 -0.000000341 48 1 -0.000000142 0.000001114 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000687 RMS 0.000000103 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -5.46D-12 DEPred=-2.41D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 9.86D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 ITU= 0 Eigenvalues --- 0.00064 0.00308 0.00337 0.00471 0.00537 Eigenvalues --- 0.00748 0.00999 0.01198 0.01510 0.01541 Eigenvalues --- 0.01821 0.01853 0.01925 0.02103 0.02121 Eigenvalues --- 0.02172 0.02176 0.02190 0.02209 0.02220 Eigenvalues --- 0.02225 0.02234 0.02237 0.02259 0.02267 Eigenvalues --- 0.02276 0.02304 0.02312 0.02322 0.02392 Eigenvalues --- 0.02501 0.02532 0.02540 0.02928 0.03907 Eigenvalues --- 0.04760 0.04893 0.05452 0.05520 0.05607 Eigenvalues --- 0.05694 0.05826 0.06037 0.06388 0.06567 Eigenvalues --- 0.07186 0.08350 0.08499 0.09425 0.12345 Eigenvalues --- 0.14504 0.15006 0.15724 0.15967 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16060 0.16093 0.16218 0.16623 0.17298 Eigenvalues --- 0.17884 0.18983 0.20070 0.21973 0.22308 Eigenvalues --- 0.22811 0.23033 0.23471 0.24111 0.24134 Eigenvalues --- 0.24301 0.24623 0.24810 0.25003 0.25052 Eigenvalues --- 0.25109 0.25765 0.25829 0.26838 0.27462 Eigenvalues --- 0.27594 0.28709 0.28998 0.29663 0.31454 Eigenvalues --- 0.31872 0.32811 0.33474 0.34568 0.34656 Eigenvalues --- 0.34694 0.34775 0.34892 0.35032 0.35243 Eigenvalues --- 0.35496 0.35511 0.35544 0.35623 0.35644 Eigenvalues --- 0.35707 0.35730 0.35802 0.36009 0.36186 Eigenvalues --- 0.36450 0.40800 0.42176 0.42426 0.42910 Eigenvalues --- 0.43406 0.44172 0.45012 0.45919 0.46535 Eigenvalues --- 0.47062 0.47114 0.47735 0.48009 0.48243 Eigenvalues --- 0.48661 0.49235 0.49656 0.50537 0.52219 Eigenvalues --- 0.52990 0.53389 0.55047 0.56123 0.61469 Eigenvalues --- 0.64249 0.66748 1.30725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.66084621D-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: -0.02949 1.02949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79489 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.908129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759756 2.566661 2 9 0 -3.543444 -1.055013 1.754650 3 9 0 -7.013411 -1.082249 -1.381401 4 8 0 -0.862331 0.244476 -1.287216 5 7 0 -2.099018 2.037831 0.691481 6 7 0 1.536898 -1.035414 0.247050 7 7 0 -1.809539 2.731369 -0.433521 8 7 0 -3.459836 3.749821 0.707983 9 7 0 8.612166 1.017449 -1.643652 10 6 0 -1.548991 -0.227378 -0.153787 11 6 0 -0.892901 -1.582429 0.254266 12 6 0 -1.400882 0.801084 0.990615 13 6 0 -3.031320 -0.457728 -0.478490 14 6 0 -0.803453 -2.536947 -0.940214 15 6 0 0.470509 -1.411112 0.874466 16 6 0 -3.957856 -0.859282 0.478598 17 6 0 -3.517296 -0.278525 -1.772413 18 6 0 2.641096 -0.992005 1.073309 19 6 0 -5.295857 -1.076200 0.211076 20 6 0 -4.853221 -0.484077 -2.093817 21 6 0 -3.086809 2.660110 1.352023 22 6 0 2.395866 -1.350558 2.367405 23 6 0 -5.720543 -0.879297 -1.091544 24 6 0 3.935180 -0.570503 0.506054 25 6 0 -2.652968 3.745243 -0.378286 26 6 0 5.119434 -0.637632 1.247372 27 6 0 3.985954 -0.089376 -0.805806 28 6 0 6.322548 -0.229850 0.699576 29 6 0 5.185186 0.320036 -1.363224 30 6 0 6.361195 0.252951 -0.611901 31 6 0 7.606794 0.676033 -1.183741 32 1 0 -1.543586 -2.021501 1.015018 33 1 0 -0.341145 1.025298 1.121042 34 1 0 -1.805787 0.414220 1.924120 35 1 0 -0.140026 -2.123290 -1.698988 36 1 0 -1.788615 -2.697630 -1.382199 37 1 0 -0.408855 -3.503382 -0.619119 38 1 0 -1.035534 1.201913 -1.363739 39 1 0 -2.814128 0.022692 -2.538477 40 1 0 -5.978578 -1.386713 0.991357 41 1 0 -5.223752 -0.343241 -3.101747 42 1 0 -3.491578 2.291189 2.283625 43 1 0 3.081603 -1.391272 3.199715 44 1 0 -2.680956 4.504530 -1.146559 45 1 0 5.108594 -1.019357 2.261950 46 1 0 3.068358 -0.041322 -1.378733 47 1 0 7.236033 -0.286058 1.280172 48 1 0 5.216738 0.693672 -2.380228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098632 3.575245 6.179239 2.942916 0.000000 6 N 2.557510 5.299351 8.704127 3.122241 4.781447 7 N 5.972412 4.704382 6.520924 2.794751 1.352932 8 N 7.172578 4.918224 6.351560 4.797425 2.187009 9 N 9.349650 12.790715 15.768200 9.512656 11.010153 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355016 2.390540 3.840853 12 C 3.691034 2.935884 6.377608 2.405902 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909611 14 C 3.909398 4.118976 6.393306 2.803603 5.026878 15 C 1.748576 4.124724 7.823435 3.031551 4.304783 16 C 5.218957 1.355860 3.584093 3.730772 3.448748 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222277 9.962090 4.401700 5.638650 19 C 6.514866 2.335384 2.342223 4.862634 4.488625 20 C 7.391057 4.105141 2.351971 4.136254 4.658706 21 C 5.970965 3.764674 6.074130 4.212976 1.341372 22 C 1.717605 5.978145 10.132128 5.149392 5.873149 23 C 7.476087 3.587680 1.340415 4.990328 4.980387 24 C 3.983939 7.597602 11.121870 5.186147 6.576422 25 C 7.105466 5.327741 6.582125 4.035827 2.089622 26 C 4.709789 8.687750 12.422320 6.556200 7.718365 27 C 4.970124 8.011256 11.059075 4.883552 6.617685 28 C 6.082373 9.956499 13.524232 7.469593 8.721537 29 C 6.287467 9.370212 12.278945 6.048467 7.760944 30 C 6.764311 10.267093 13.463096 7.255029 8.744129 31 C 8.194884 11.660123 14.726880 8.480744 9.978664 32 H 2.772961 2.341065 6.045164 3.301370 4.109909 33 H 3.318807 3.870902 7.431225 2.584767 2.073611 34 H 3.408567 2.281846 6.347065 3.351358 2.059489 35 H 4.370557 4.965086 6.959026 2.509501 5.183330 36 H 4.781765 3.951890 5.468816 3.085938 5.178908 37 H 3.809004 4.631948 7.075530 3.833854 5.939643 38 H 5.231714 4.594309 6.399431 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873602 40 H 6.910532 2.573425 2.606445 5.833408 5.183475 41 H 8.348631 5.187932 2.590097 4.760245 5.460957 42 H 5.864608 3.388152 6.100476 4.883941 2.130337 43 H 2.453821 6.789148 11.090149 6.193774 6.699911 44 H 8.045489 6.330041 7.073713 4.634139 3.130759 45 H 4.441693 8.666972 12.657842 7.060156 7.985139 46 H 4.893055 7.386581 10.135364 3.942128 5.942258 47 H 6.784520 10.817280 14.517732 8.512135 9.637955 48 H 7.108815 9.843572 12.398713 6.192861 8.047511 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933851 2.250279 0.000000 9 N 7.605814 10.630798 12.598780 0.000000 10 C 3.215013 2.983341 4.495785 10.344970 0.000000 11 C 2.490622 4.463421 5.935310 10.035325 1.559847 12 C 3.543468 2.433345 3.607523 10.356027 1.545744 13 C 4.661411 3.415423 4.392586 11.794258 1.534859 14 C 3.023481 5.387402 7.021137 10.088728 2.551157 15 C 1.293053 4.906078 6.489265 8.861456 2.556738 16 C 5.502451 4.282524 4.641602 12.885322 2.569405 17 C 5.495088 3.710597 4.731092 12.199179 2.548880 18 C 1.379797 5.995182 7.735616 6.861010 4.432522 19 C 6.832971 5.202644 5.187327 14.186489 3.859096 20 C 6.827683 4.728603 5.264741 13.556322 3.840253 21 C 6.021340 2.196512 1.319623 12.187634 3.601380 22 C 2.309339 6.495594 7.940831 7.767780 4.814545 23 C 7.381508 5.363381 5.456906 14.468207 4.325070 24 C 2.456619 6.692305 8.566927 5.386745 5.534370 25 C 6.387543 1.319986 1.353158 11.659556 4.129271 26 C 3.740780 7.885825 9.651143 4.826643 6.826379 27 C 2.828669 6.456232 8.512977 4.829998 5.574926 28 C 4.874029 8.728320 10.560914 3.505541 7.917662 29 C 4.211915 7.456879 9.528364 3.508449 6.863785 30 C 5.066707 8.540214 10.508227 2.591493 7.937986 31 C 6.466827 9.667190 11.640322 1.157089 9.257719 32 H 3.324383 4.975819 6.088879 10.928999 2.141264 33 H 2.921890 2.735603 4.161716 9.370451 2.157146 34 H 4.010929 3.305702 3.916771 11.028446 2.189815 35 H 2.789733 5.287380 7.162965 9.298826 2.822642 36 H 4.059119 5.511303 6.980792 11.047461 2.769217 37 H 3.259919 6.392847 7.979890 10.142307 3.499807 38 H 3.770634 1.950289 4.081802 9.653522 1.941776 39 H 5.273535 3.574489 4.984769 11.504366 2.711061 40 H 7.560409 6.030735 5.727856 15.020421 4.719814 41 H 7.576274 5.313145 5.863326 13.978918 4.712511 42 H 6.363922 3.225817 2.147385 12.788531 4.007218 43 H 3.351265 7.356619 8.685044 7.736101 5.834640 44 H 7.100946 2.100450 2.148387 11.829685 4.965672 45 H 4.100865 8.318298 9.928639 5.628260 7.126462 46 H 2.444741 5.689914 7.832271 5.650219 4.780693 47 H 5.840292 9.688342 11.446280 3.484482 8.901479 48 H 4.840821 7.570366 9.703609 3.489456 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157090 3.091455 1.391306 3.844196 4.480139 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422622 5.905069 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862195 5.814054 20 C 4.733287 4.804582 2.435015 4.684623 6.165403 21 C 4.900759 2.535537 3.615906 6.121884 5.427469 22 C 3.916007 4.576069 6.192787 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939408 5.530787 7.036630 5.330406 3.584173 25 C 5.646419 3.479897 4.221156 6.572851 6.157393 26 C 6.166609 6.682091 8.333412 6.593445 4.727561 27 C 5.211160 5.747874 7.034555 5.380250 4.114445 28 C 7.354622 7.797365 9.430515 7.667561 5.972632 29 C 6.571056 7.010582 8.300521 6.648690 5.498391 30 C 7.532646 7.944705 9.420308 7.695680 6.299093 31 C 8.911415 9.267237 10.721579 9.006375 7.714853 32 H 1.093124 2.826295 2.624749 2.153233 2.109243 33 H 2.802851 1.091021 3.463368 4.141509 2.579860 34 H 2.758330 1.088596 2.834565 4.233021 3.100828 35 H 2.162071 4.168415 3.552927 1.089489 2.739090 36 H 2.173475 4.245183 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716923 38 H 3.223483 2.416015 2.742487 3.769921 3.755745 39 H 3.750591 3.880418 2.126387 3.626156 4.949021 40 H 5.142540 5.073633 3.421957 5.642333 6.450192 41 H 5.617355 5.715877 3.420722 5.387357 7.026751 42 H 5.086879 2.874595 3.923986 6.397659 5.602758 43 H 4.950645 5.457033 7.195034 5.791825 3.496425 44 H 6.496963 4.463365 5.019271 7.290404 7.000793 45 H 6.353408 6.877760 8.607186 6.892694 4.856997 46 H 4.553380 5.128115 6.179798 4.627242 3.701628 47 H 8.295337 8.709880 10.418296 8.638863 6.870419 48 H 7.031989 7.427450 8.542411 6.982352 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821508 0.000000 19 C 1.381617 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729305 4.310799 6.798862 4.487947 4.987980 22 C 6.646708 7.297453 1.365057 7.992973 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798465 1.474481 9.249582 9.165303 25 C 4.861958 4.345268 7.250915 5.529785 5.066686 26 C 9.112482 9.156482 2.509589 10.475902 10.518601 27 C 8.083723 7.567620 2.480818 9.389350 8.941241 28 C 10.302025 10.145720 3.778048 11.659428 11.522391 29 C 9.400974 8.732634 3.759061 10.690189 10.097028 30 C 10.435950 9.960614 4.269542 11.761411 11.335890 31 C 11.783959 11.180478 5.703927 13.095580 12.546954 32 H 2.732618 3.834484 4.309851 3.952145 4.793977 33 H 4.128557 4.489985 3.600771 5.458343 5.742157 34 H 2.888381 4.132011 4.740898 4.163707 5.122266 35 H 4.573338 3.848961 4.086572 5.597082 5.005708 36 H 3.398190 2.998779 5.344250 4.179510 3.846820 37 H 4.559787 4.625170 4.298084 5.519350 5.571654 38 H 4.022772 2.918536 4.926468 5.081357 4.236781 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150447 3.863213 8.629095 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660739 4.801618 7.060730 4.346285 5.358934 43 H 7.565809 8.337009 2.207954 8.900172 9.581540 44 H 5.748226 4.895791 7.966427 6.310739 5.522883 45 H 9.241563 9.551487 2.739008 10.604806 10.885633 46 H 7.313441 6.601673 2.664369 8.576628 7.966103 47 H 11.237182 11.178211 4.653451 12.602204 12.552811 48 H 9.734358 8.808970 4.626268 10.970959 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043310 8.835299 0.000000 24 C 7.775658 2.538227 9.791866 0.000000 25 C 2.087989 7.680933 5.595098 7.925365 0.000000 26 C 8.844686 3.029944 11.092070 1.398755 9.069872 27 C 7.889225 3.766726 9.742777 1.398227 7.678695 28 C 9.864764 4.410949 12.192864 2.419302 9.875376 29 C 9.015232 4.948614 10.974841 2.418631 8.610389 30 C 9.945662 5.212613 12.144152 2.795255 9.669840 31 C 11.167802 6.623555 13.418102 4.229659 10.739252 32 H 4.940910 4.218814 4.815517 5.690458 6.035509 33 H 3.203847 3.832668 6.120535 4.605621 3.871771 34 H 2.648081 4.578737 5.108104 5.994938 4.136967 35 H 6.393208 4.854216 5.749667 4.886784 6.519111 36 H 6.153589 5.777890 4.341759 6.391556 6.577656 37 H 7.003248 4.628221 5.943319 5.360823 7.591878 38 H 3.702625 5.675477 5.133696 5.598712 3.171079 39 H 4.708112 7.286805 3.369636 7.427934 4.306945 40 H 4.986901 8.486821 2.159289 9.959132 6.266783 41 H 5.781238 9.433180 2.138943 9.846517 5.544535 42 H 1.080659 6.923246 5.139264 8.155107 3.146952 43 H 7.607691 1.079181 9.805855 2.942459 8.489474 44 H 3.132014 8.509062 6.182856 8.500609 1.080530 45 H 9.029457 2.734906 11.337361 2.159061 9.482305 46 H 7.255401 4.024909 8.833429 2.140989 6.933436 47 H 10.735275 5.073702 13.185212 3.402323 10.807137 48 H 9.313725 5.888651 11.124705 3.401640 8.674799 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133867 8.073759 7.511005 8.384841 33 H 5.709572 4.866110 6.793956 6.099942 6.965699 34 H 7.037262 6.422645 8.245251 7.725879 8.553186 35 H 6.208876 4.685968 7.148643 5.868600 7.006722 36 H 7.673289 6.362458 8.730102 7.598721 8.701648 37 H 6.500637 5.568181 7.600444 6.816561 7.742329 38 H 6.934367 5.214792 7.774869 6.282918 7.495157 39 H 8.815332 7.018249 9.696783 8.090652 9.378233 40 H 11.126209 10.208074 12.358850 11.536319 12.551052 41 H 11.224215 9.494972 12.156478 10.573949 11.864475 42 H 9.154307 8.433573 10.255824 9.616194 10.469748 43 H 2.921023 4.307782 4.254800 5.307923 5.290332 44 H 9.644627 8.103566 10.338553 8.912527 10.006113 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282737 3.277208 0.000000 34 H 9.915847 2.613035 1.778631 0.000000 35 H 8.253176 3.057151 4.231622 4.726587 0.000000 36 H 9.984723 2.502767 4.713977 4.540446 1.774279 37 H 9.057424 2.480724 4.851978 4.875151 1.772863 38 H 8.660183 4.038193 2.586021 3.467530 3.459956 39 H 10.528902 4.291891 4.529121 4.591820 3.529986 40 H 13.912164 4.480253 6.133129 4.639568 6.470640 41 H 13.013092 5.771303 6.598841 6.124996 5.566019 42 H 11.739046 4.899320 3.588775 2.548361 6.825081 43 H 6.630671 5.153878 4.677167 5.364096 5.908641 44 H 10.977093 6.968150 4.766738 5.188991 7.119656 45 H 4.581281 6.841830 5.931437 7.069508 6.667512 46 H 4.598915 5.560682 4.360190 5.905391 3.838084 47 H 2.670946 8.953422 7.691462 9.091730 8.164378 48 H 2.672875 8.037527 6.577152 8.241441 6.090508 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804892 0.000000 39 H 3.128707 4.680008 2.435973 0.000000 40 H 4.990798 6.172174 6.056496 4.945694 0.000000 41 H 4.505570 6.271616 4.790547 2.501494 4.290932 42 H 6.420799 7.176779 4.530115 5.371935 4.624077 43 H 6.813188 5.588183 6.670872 8.347801 9.325435 44 H 7.261055 8.340702 3.696196 4.694895 7.081789 45 H 7.979218 6.701730 7.471946 9.321990 11.165785 46 H 5.535898 4.965268 4.288098 5.996061 9.448516 47 H 9.713298 8.508983 8.810399 10.755609 13.263513 48 H 7.846780 7.236302 6.354719 8.060401 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240423 0.000000 43 H 10.477868 7.589891 0.000000 44 H 5.812870 4.161989 9.319746 0.000000 45 H 11.661208 9.215376 2.264160 10.139446 0.000000 46 H 8.474610 7.866780 4.773335 7.333028 4.286454 47 H 13.207980 11.078391 4.708018 11.277652 2.455119 48 H 10.516635 10.006915 6.327840 8.855403 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993305343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 366 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1304 822. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000000968 -0.000000659 2 9 0.000000101 -0.000000889 -0.000000066 3 9 -0.000000186 0.000000176 -0.000000146 4 8 0.000000021 0.000000501 0.000000152 5 7 -0.000000025 -0.000000334 0.000000985 6 7 -0.000000015 0.000000020 -0.000000361 7 7 -0.000000398 0.000000162 0.000001287 8 7 -0.000000133 -0.000000574 0.000001670 9 7 -0.000000227 0.000000997 0.000000111 10 6 -0.000000189 -0.000000093 0.000000149 11 6 0.000000094 -0.000000128 -0.000000734 12 6 0.000000077 -0.000000586 0.000000362 13 6 -0.000000077 0.000000054 -0.000000054 14 6 0.000000020 0.000000364 -0.000000868 15 6 0.000000121 -0.000000376 -0.000000555 16 6 0.000000314 -0.000000244 -0.000000320 17 6 -0.000000030 0.000000525 0.000000142 18 6 0.000000360 -0.000000408 -0.000000252 19 6 -0.000000271 -0.000000375 -0.000000289 20 6 -0.000000053 0.000000597 -0.000000004 21 6 -0.000000078 -0.000000676 0.000001121 22 6 0.000000072 -0.000000765 -0.000000712 23 6 0.000000259 0.000000173 0.000000204 24 6 0.000000001 -0.000000047 -0.000000370 25 6 -0.000000003 0.000000105 0.000001409 26 6 0.000000036 -0.000000187 -0.000000533 27 6 0.000000012 0.000000501 -0.000000198 28 6 -0.000000087 0.000000001 -0.000000468 29 6 -0.000000059 0.000000742 0.000000025 30 6 -0.000000039 0.000000522 -0.000000088 31 6 0.000000029 0.000000862 -0.000000153 32 1 0.000000187 -0.000000516 -0.000000620 33 1 0.000000055 -0.000000450 0.000000436 34 1 0.000000031 -0.000000821 0.000000338 35 1 0.000000032 0.000000645 -0.000000788 36 1 0.000000075 0.000000439 -0.000000918 37 1 0.000000161 0.000000194 -0.000001340 38 1 -0.000000164 0.000000417 0.000000579 39 1 -0.000000141 0.000000846 0.000000164 40 1 0.000000167 -0.000000663 -0.000000181 41 1 -0.000000105 0.000000954 0.000000141 42 1 -0.000000014 -0.000001006 0.000001077 43 1 0.000000189 -0.000001081 -0.000000665 44 1 -0.000000341 0.000000381 0.000001937 45 1 0.000000169 -0.000000687 -0.000000512 46 1 -0.000000062 0.000000715 -0.000000144 47 1 0.000000075 -0.000000208 -0.000000346 48 1 -0.000000162 0.000001189 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000054 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -2.05D-11 DEPred=-3.91D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 7.08D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= -1 0 Eigenvalues --- 0.00107 0.00281 0.00333 0.00492 0.00515 Eigenvalues --- 0.00729 0.01003 0.01204 0.01510 0.01544 Eigenvalues --- 0.01819 0.01889 0.01933 0.02099 0.02122 Eigenvalues --- 0.02172 0.02182 0.02193 0.02209 0.02221 Eigenvalues --- 0.02227 0.02233 0.02237 0.02260 0.02269 Eigenvalues --- 0.02276 0.02304 0.02311 0.02322 0.02385 Eigenvalues --- 0.02504 0.02529 0.02547 0.02911 0.03907 Eigenvalues --- 0.04794 0.04897 0.05317 0.05458 0.05602 Eigenvalues --- 0.05689 0.05832 0.05959 0.06384 0.06545 Eigenvalues --- 0.07238 0.08343 0.08444 0.09439 0.12415 Eigenvalues --- 0.14627 0.15177 0.15800 0.15963 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16066 0.16082 0.16262 0.16593 0.17185 Eigenvalues --- 0.17857 0.19021 0.20570 0.21969 0.22320 Eigenvalues --- 0.22759 0.23102 0.23474 0.24068 0.24118 Eigenvalues --- 0.24242 0.24649 0.24772 0.24995 0.25050 Eigenvalues --- 0.25242 0.25769 0.25840 0.26809 0.27325 Eigenvalues --- 0.27636 0.28734 0.28998 0.29698 0.31442 Eigenvalues --- 0.31891 0.32710 0.33376 0.34567 0.34663 Eigenvalues --- 0.34703 0.34735 0.34943 0.35119 0.35242 Eigenvalues --- 0.35496 0.35515 0.35553 0.35624 0.35680 Eigenvalues --- 0.35698 0.35738 0.35760 0.35969 0.36194 Eigenvalues --- 0.36270 0.40669 0.42170 0.42553 0.42903 Eigenvalues --- 0.43375 0.44162 0.45013 0.46002 0.46428 Eigenvalues --- 0.47101 0.47189 0.47727 0.47986 0.48157 Eigenvalues --- 0.48511 0.49363 0.49442 0.50431 0.52173 Eigenvalues --- 0.52971 0.53415 0.55251 0.56171 0.61432 Eigenvalues --- 0.64296 0.66033 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.42763192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75133 0.24867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 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-0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000005 0.000004 NO Predicted change in Energy=-4.659918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759755 2.566662 2 9 0 -3.543444 -1.055011 1.754651 3 9 0 -7.013411 -1.082248 -1.381399 4 8 0 -0.862331 0.244474 -1.287216 5 7 0 -2.099018 2.037831 0.691478 6 7 0 1.536899 -1.035414 0.247051 7 7 0 -1.809540 2.731369 -0.433525 8 7 0 -3.459838 3.749820 0.707978 9 7 0 8.612165 1.017452 -1.643651 10 6 0 -1.548991 -0.227379 -0.153786 11 6 0 -0.892900 -1.582430 0.254266 12 6 0 -1.400881 0.801084 0.990614 13 6 0 -3.031320 -0.457729 -0.478489 14 6 0 -0.803452 -2.536947 -0.940213 15 6 0 0.470509 -1.411112 0.874467 16 6 0 -3.957856 -0.859281 0.478599 17 6 0 -3.517295 -0.278527 -1.772412 18 6 0 2.641096 -0.992006 1.073310 19 6 0 -5.295857 -1.076198 0.211078 20 6 0 -4.853221 -0.484079 -2.093816 21 6 0 -3.086810 2.660111 1.352019 22 6 0 2.395866 -1.350558 2.367406 23 6 0 -5.720543 -0.879296 -1.091542 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652969 3.745242 -0.378291 26 6 0 5.119436 -0.637641 1.247369 27 6 0 3.985953 -0.089366 -0.805802 28 6 0 6.322550 -0.229859 0.699573 29 6 0 5.185184 0.320046 -1.363220 30 6 0 6.361195 0.252952 -0.611900 31 6 0 7.606793 0.676035 -1.183740 32 1 0 -1.543585 -2.021502 1.015019 33 1 0 -0.341144 1.025299 1.121039 34 1 0 -1.805786 0.414223 1.924120 35 1 0 -0.140027 -2.123290 -1.698988 36 1 0 -1.788614 -2.697632 -1.382197 37 1 0 -0.408852 -3.503383 -0.619118 38 1 0 -1.035535 1.201910 -1.363740 39 1 0 -2.814127 0.022689 -2.538477 40 1 0 -5.978578 -1.386710 0.991359 41 1 0 -5.223752 -0.343244 -3.101746 42 1 0 -3.491578 2.291190 2.283622 43 1 0 3.081603 -1.391270 3.199716 44 1 0 -2.680958 4.504529 -1.146565 45 1 0 5.108598 -1.019375 2.261944 46 1 0 3.068355 -0.041305 -1.378727 47 1 0 7.236036 -0.286074 1.280167 48 1 0 5.216735 0.693690 -2.380221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098634 3.575245 6.179237 2.942916 0.000000 6 N 2.557510 5.299352 8.704128 3.122242 4.781447 7 N 5.972414 4.704382 6.520921 2.794752 1.352932 8 N 7.172580 4.918223 6.351556 4.797425 2.187009 9 N 9.349650 12.790715 15.768200 9.512656 11.010152 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390540 3.840854 12 C 3.691035 2.935885 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419016 2.909610 14 C 3.909398 4.118979 6.393308 2.803602 5.026878 15 C 1.748576 4.124725 7.823436 3.031551 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448747 17 C 6.256458 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222278 9.962091 4.401701 5.638651 19 C 6.514867 2.335384 2.342224 4.862634 4.488624 20 C 7.391057 4.105141 2.351971 4.136253 4.658705 21 C 5.970966 3.764672 6.074127 4.212976 1.341372 22 C 1.717605 5.978146 10.132129 5.149392 5.873150 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597602 11.121870 5.186147 6.576422 25 C 7.105468 5.327740 6.582123 4.035828 2.089622 26 C 4.709789 8.687751 12.422321 6.556202 7.718370 27 C 4.970124 8.011255 11.059074 4.883551 6.617680 28 C 6.082374 9.956501 13.524232 7.469594 8.721541 29 C 6.287467 9.370211 12.278945 6.048465 7.760938 30 C 6.764311 10.267093 13.463096 7.255029 8.744128 31 C 8.194884 11.660123 14.726880 8.480744 9.978662 32 H 2.772960 2.341068 6.045165 3.301370 4.109911 33 H 3.318809 3.870902 7.431225 2.584766 2.073611 34 H 3.408567 2.281847 6.347066 3.351357 2.059489 35 H 4.370558 4.965087 6.959026 2.509499 5.183329 36 H 4.781764 3.951892 5.468818 3.085938 5.178909 37 H 3.809004 4.631952 7.075533 3.833853 5.939644 38 H 5.231715 4.594308 6.399429 0.975981 2.460423 39 H 6.470622 4.486010 4.493740 2.329023 3.873602 40 H 6.910532 2.573424 2.606446 5.833408 5.183473 41 H 8.348631 5.187932 2.590097 4.760244 5.460955 42 H 5.864610 3.388151 6.100473 4.883940 2.130337 43 H 2.453821 6.789148 11.090149 6.193774 6.699912 44 H 8.045492 6.330041 7.073710 4.634140 3.130760 45 H 4.441693 8.666975 12.657843 7.060159 7.985148 46 H 4.893055 7.386579 10.135363 3.942124 5.942247 47 H 6.784520 10.817282 14.517732 8.512137 9.637962 48 H 7.108815 9.843569 12.398712 6.192859 8.047502 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933851 2.250279 0.000000 9 N 7.605814 10.630797 12.598779 0.000000 10 C 3.215013 2.983342 4.495785 10.344970 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543468 2.433346 3.607524 10.356025 1.545744 13 C 4.661411 3.415423 4.392585 11.794257 1.534859 14 C 3.023481 5.387402 7.021137 10.088728 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556739 16 C 5.502451 4.282523 4.641600 12.885321 2.569405 17 C 5.495088 3.710596 4.731090 12.199178 2.548880 18 C 1.379797 5.995184 7.735617 6.861010 4.432522 19 C 6.832972 5.202642 5.187324 14.186489 3.859096 20 C 6.827683 4.728601 5.264738 13.556322 3.840253 21 C 6.021340 2.196512 1.319623 12.187632 3.601379 22 C 2.309339 6.495597 7.940833 7.767780 4.814545 23 C 7.381508 5.363379 5.456902 14.468206 4.325070 24 C 2.456619 6.692307 8.566928 5.386745 5.534370 25 C 6.387544 1.319986 1.353158 11.659555 4.129272 26 C 3.740779 7.885831 9.651149 4.826643 6.826380 27 C 2.828669 6.456227 8.512971 4.829998 5.574924 28 C 4.874028 8.728325 10.560919 3.505541 7.917663 29 C 4.211915 7.456874 9.528358 3.508449 6.863783 30 C 5.066706 8.540215 10.508227 2.591493 7.937986 31 C 6.466826 9.667189 11.640321 1.157089 9.257719 32 H 3.324383 4.975821 6.088880 10.928999 2.141265 33 H 2.921890 2.735604 4.161716 9.370449 2.157146 34 H 4.010928 3.305702 3.916772 11.028443 2.189815 35 H 2.789735 5.287379 7.162963 9.298827 2.822641 36 H 4.059120 5.511304 6.980792 11.047462 2.769217 37 H 3.259918 6.392847 7.979890 10.142305 3.499807 38 H 3.770634 1.950289 4.081801 9.653523 1.941776 39 H 5.273535 3.574488 4.984768 11.504365 2.711061 40 H 7.560410 6.030733 5.727852 15.020421 4.719814 41 H 7.576274 5.313143 5.863323 13.978917 4.712511 42 H 6.363922 3.225817 2.147385 12.788529 4.007218 43 H 3.351265 7.356621 8.685045 7.736101 5.834640 44 H 7.100947 2.100451 2.148387 11.829685 4.965673 45 H 4.100864 8.318308 9.928651 5.628261 7.126465 46 H 2.444742 5.689902 7.832258 5.650219 4.780689 47 H 5.840291 9.688350 11.446290 3.484483 8.901481 48 H 4.840821 7.570356 9.703598 3.489456 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480140 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814055 20 C 4.733287 4.804581 2.435015 4.684623 6.165403 21 C 4.900760 2.535537 3.615904 6.121884 5.427470 22 C 3.916007 4.576069 6.192787 4.752210 2.437116 23 C 5.060804 5.081194 2.790246 5.191194 6.517450 24 C 4.939407 5.530786 7.036630 5.330406 3.584172 25 C 5.646420 3.479898 4.221156 6.572851 6.157395 26 C 6.166608 6.682094 8.333413 6.593442 4.727561 27 C 5.211160 5.747869 7.034553 5.380253 4.114445 28 C 7.354622 7.797367 9.430516 7.667559 5.972631 29 C 6.571056 7.010577 8.300519 6.648693 5.498392 30 C 7.532646 7.944704 9.420308 7.695680 6.299093 31 C 8.911415 9.267236 10.721579 9.006375 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834566 4.233022 3.100829 35 H 2.162071 4.168414 3.552926 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769920 3.755746 39 H 3.750591 3.880418 2.126387 3.626155 4.949021 40 H 5.142541 5.073633 3.421957 5.642335 6.450193 41 H 5.617355 5.715876 3.420722 5.387357 7.026751 42 H 5.086880 2.874596 3.923984 6.397660 5.602759 43 H 4.950645 5.457033 7.195034 5.791825 3.496425 44 H 6.496964 4.463366 5.019271 7.290405 7.000795 45 H 6.353407 6.877766 8.607188 6.892690 4.856997 46 H 4.553380 5.128106 6.179796 4.627247 3.701629 47 H 8.295336 8.709884 10.418298 8.638859 6.870418 48 H 7.031990 7.427443 8.542409 6.982356 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729303 4.310798 6.798863 4.487944 4.987977 22 C 6.646708 7.297453 1.365057 7.992974 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798464 1.474481 9.249583 9.165303 25 C 4.861957 4.345267 7.250917 5.529783 5.066684 26 C 9.112484 9.156482 2.509589 10.475903 10.518601 27 C 8.083722 7.567619 2.480818 9.389349 8.941240 28 C 10.302026 10.145720 3.778048 11.659429 11.522391 29 C 9.400973 8.732633 3.759061 10.690189 10.097027 30 C 10.435950 9.960614 4.269542 11.761411 11.335890 31 C 11.783959 11.180477 5.703927 13.095580 12.546954 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600771 5.458343 5.742156 34 H 2.888382 4.132011 4.740898 4.163708 5.122267 35 H 4.573338 3.848959 4.086573 5.597083 5.005707 36 H 3.398192 2.998780 5.344250 4.179513 3.846821 37 H 4.559791 4.625171 4.298082 5.519354 5.571655 38 H 4.022771 2.918534 4.926469 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150447 3.863213 8.629096 1.082296 3.405801 41 H 3.832449 2.164096 8.927924 3.393704 1.083075 42 H 3.660736 4.801616 7.060732 4.346282 5.358932 43 H 7.565809 8.337009 2.207954 8.900172 9.581540 44 H 5.748224 4.895791 7.966430 6.310737 5.522881 45 H 9.241566 9.551488 2.739008 10.604808 10.885634 46 H 7.313439 6.601671 2.664370 8.576627 7.966101 47 H 11.237183 11.178212 4.653450 12.602205 12.552812 48 H 9.734356 8.808968 4.626268 10.970958 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043307 8.835299 0.000000 24 C 7.775658 2.538227 9.791867 0.000000 25 C 2.087989 7.680935 5.595095 7.925367 0.000000 26 C 8.844692 3.029944 11.092071 1.398755 9.069879 27 C 7.889219 3.766726 9.742777 1.398227 7.678690 28 C 9.864768 4.410949 12.192864 2.419302 9.875382 29 C 9.015226 4.948614 10.974840 2.418631 8.610383 30 C 9.945661 5.212613 12.144152 2.795255 9.669841 31 C 11.167801 6.623555 13.418102 4.229659 10.739251 32 H 4.940912 4.218814 4.815518 5.690457 6.035511 33 H 3.203848 3.832669 6.120534 4.605620 3.871772 34 H 2.648081 4.578737 5.108105 5.994938 4.136968 35 H 6.393206 4.854217 5.749667 4.886785 6.519109 36 H 6.153589 5.777890 4.341761 6.391556 6.577657 37 H 7.003248 4.628221 5.943322 5.360821 7.591879 38 H 3.702624 5.675479 5.133694 5.598713 3.171079 39 H 4.708111 7.286805 3.369636 7.427933 4.306945 40 H 4.986898 8.486821 2.159289 9.959132 6.266781 41 H 5.781236 9.433180 2.138943 9.846517 5.544533 42 H 1.080659 6.923247 5.139261 8.155107 3.146952 43 H 7.607692 1.079181 9.805855 2.942459 8.489476 44 H 3.132015 8.509064 6.182854 8.500611 1.080530 45 H 9.029467 2.734907 11.337362 2.159061 9.482317 46 H 7.255390 4.024909 8.833427 2.140989 6.933424 47 H 10.735283 5.073702 13.185213 3.402323 10.807146 48 H 9.313714 5.888651 11.124703 3.401640 8.674787 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709576 4.866103 6.793958 6.099937 6.965697 34 H 7.037265 6.422640 8.245253 7.725874 8.553185 35 H 6.208874 4.685972 7.148641 5.868603 7.006723 36 H 7.673287 6.362461 8.730100 7.598724 8.701648 37 H 6.500632 5.568183 7.600439 6.816563 7.742327 38 H 6.934371 5.214790 7.774872 6.282916 7.495158 39 H 8.815332 7.018248 9.696784 8.090651 9.378233 40 H 11.126210 10.208073 12.358850 11.536318 12.551052 41 H 11.224215 9.494971 12.156478 10.573948 11.864475 42 H 9.154312 8.433568 10.255828 9.616188 10.469747 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644635 8.103561 10.338560 8.912521 10.006114 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282735 3.277210 0.000000 34 H 9.915845 2.613038 1.778631 0.000000 35 H 8.253177 3.057151 4.231621 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540448 1.774279 37 H 9.057422 2.480724 4.851978 4.875153 1.772862 38 H 8.660184 4.038193 2.586020 3.467529 3.459954 39 H 10.528901 4.291891 4.529120 4.591821 3.529983 40 H 13.912163 4.480255 6.133129 4.639568 6.470641 41 H 13.013092 5.771303 6.598840 6.124996 5.566018 42 H 11.739045 4.899322 3.588776 2.548362 6.825079 43 H 6.630671 5.153877 4.677168 5.364095 5.908642 44 H 10.977094 6.968153 4.766739 5.188992 7.119655 45 H 4.581281 6.841828 5.931445 7.069514 6.667509 46 H 4.598915 5.560682 4.360179 5.905383 3.838091 47 H 2.670946 8.953421 7.691467 9.091734 8.164375 48 H 2.672875 8.037527 6.577142 8.241434 6.090513 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128707 4.680007 2.435972 0.000000 40 H 4.990800 6.172179 6.056494 4.945695 0.000000 41 H 4.505570 6.271617 4.790545 2.501493 4.290932 42 H 6.420800 7.176781 4.530114 5.371934 4.624074 43 H 6.813188 5.588183 6.670873 8.347800 9.325435 44 H 7.261056 8.340702 3.696197 4.694895 7.081787 45 H 7.979213 6.701721 7.471952 9.321991 11.165786 46 H 5.535904 4.965275 4.288092 5.996059 9.448514 47 H 9.713295 8.508975 8.810404 10.755610 13.263515 48 H 7.846784 7.236306 6.354715 8.060399 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477867 7.589892 0.000000 44 H 5.812868 4.161989 9.319749 0.000000 45 H 11.661208 9.215386 2.264162 10.139459 0.000000 46 H 8.474609 7.866770 4.773334 7.333016 4.286455 47 H 13.207980 11.078399 4.708019 11.277663 2.455119 48 H 10.516634 10.006905 6.327839 8.855391 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993357125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3393 455. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000000949 -0.000000705 2 9 0.000000155 -0.000000870 -0.000000089 3 9 -0.000000097 0.000000194 -0.000000102 4 8 0.000000020 0.000000535 0.000000162 5 7 -0.000000150 -0.000000194 0.000000799 6 7 0.000000153 -0.000000042 -0.000000602 7 7 -0.000000105 0.000000179 0.000001139 8 7 -0.000000137 -0.000000505 0.000001817 9 7 -0.000000045 0.000001044 0.000000011 10 6 -0.000000148 -0.000000062 0.000000003 11 6 0.000000047 -0.000000119 -0.000000643 12 6 0.000000028 -0.000000545 0.000000416 13 6 -0.000000084 0.000000017 -0.000000003 14 6 0.000000017 0.000000332 -0.000000907 15 6 -0.000000172 -0.000000333 -0.000000383 16 6 0.000000218 -0.000000304 -0.000000376 17 6 -0.000000055 0.000000521 0.000000159 18 6 0.000000382 -0.000000272 -0.000000077 19 6 -0.000000087 -0.000000368 -0.000000164 20 6 0.000000019 0.000000613 0.000000037 21 6 -0.000000167 -0.000000665 0.000001294 22 6 0.000000084 -0.000000813 -0.000000734 23 6 0.000000070 0.000000142 0.000000025 24 6 -0.000000047 -0.000000022 -0.000000409 25 6 -0.000000032 -0.000000215 0.000001494 26 6 0.000000057 -0.000000209 -0.000000456 27 6 0.000000036 0.000000470 -0.000000193 28 6 0.000000032 0.000000153 -0.000000493 29 6 0.000000044 0.000000682 0.000000010 30 6 0.000000060 0.000000545 -0.000000167 31 6 -0.000000375 0.000000721 0.000000082 32 1 0.000000138 -0.000000479 -0.000000656 33 1 0.000000020 -0.000000441 0.000000444 34 1 0.000000046 -0.000000823 0.000000313 35 1 0.000000037 0.000000653 -0.000000789 36 1 0.000000073 0.000000451 -0.000000926 37 1 0.000000142 0.000000201 -0.000001305 38 1 -0.000000108 0.000000468 0.000000528 39 1 -0.000000163 0.000000841 0.000000194 40 1 0.000000121 -0.000000677 -0.000000205 41 1 -0.000000135 0.000000957 0.000000142 42 1 -0.000000021 -0.000001035 0.000001081 43 1 0.000000173 -0.000001102 -0.000000701 44 1 -0.000000285 0.000000332 0.000001926 45 1 0.000000139 -0.000000603 -0.000000546 46 1 -0.000000066 0.000000629 -0.000000157 47 1 0.000000027 -0.000000131 -0.000000362 48 1 -0.000000158 0.000001100 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000086 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 2.73D-11 DEPred=-4.66D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 1.90D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 -1 0 Eigenvalues --- 0.00039 0.00307 0.00335 0.00455 0.00547 Eigenvalues --- 0.00829 0.00998 0.01242 0.01519 0.01551 Eigenvalues --- 0.01817 0.01861 0.01920 0.02104 0.02122 Eigenvalues --- 0.02172 0.02177 0.02189 0.02209 0.02221 Eigenvalues --- 0.02225 0.02234 0.02237 0.02264 0.02274 Eigenvalues --- 0.02278 0.02304 0.02312 0.02323 0.02438 Eigenvalues --- 0.02511 0.02535 0.02585 0.02937 0.03911 Eigenvalues --- 0.04781 0.04902 0.05456 0.05547 0.05609 Eigenvalues --- 0.05687 0.05840 0.06138 0.06436 0.06569 Eigenvalues --- 0.07243 0.08353 0.08505 0.09447 0.12317 Eigenvalues --- 0.14563 0.15149 0.15802 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16078 0.16090 0.16232 0.16679 0.17209 Eigenvalues --- 0.17925 0.19017 0.20060 0.21989 0.22301 Eigenvalues --- 0.22803 0.23040 0.23512 0.24033 0.24169 Eigenvalues --- 0.24279 0.24651 0.24826 0.24995 0.25056 Eigenvalues --- 0.25269 0.25781 0.25853 0.26798 0.27532 Eigenvalues --- 0.27597 0.28738 0.28866 0.29703 0.31479 Eigenvalues --- 0.31895 0.32745 0.33462 0.34566 0.34649 Eigenvalues --- 0.34703 0.34744 0.34921 0.35022 0.35243 Eigenvalues --- 0.35497 0.35512 0.35553 0.35624 0.35666 Eigenvalues --- 0.35709 0.35739 0.35777 0.35971 0.36184 Eigenvalues --- 0.36307 0.40633 0.42178 0.42488 0.42917 Eigenvalues --- 0.43313 0.44201 0.44975 0.46014 0.46471 Eigenvalues --- 0.47105 0.47196 0.47718 0.48041 0.48161 Eigenvalues --- 0.48514 0.49398 0.49574 0.50542 0.52371 Eigenvalues --- 0.52994 0.53469 0.55293 0.56196 0.61507 Eigenvalues --- 0.64335 0.65935 1.30366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.75797502D-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: 0.21235 0.78765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 -0.00000 -0.00000 0.00000 0.00000 1.94205 A26 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A55 2.14357 0.00000 -0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 0.00000 2.21025 A57 1.92387 0.00000 -0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 -0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 0.00000 2.00116 A67 2.12532 0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 -0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 -0.00000 0.00000 0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 -0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D2 3.12449 0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 -0.00000 0.00000 3.13124 D5 -2.79978 0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 -0.00000 0.00000 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0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.872164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759750 2.566662 2 9 0 -3.543445 -1.055012 1.754650 3 9 0 -7.013409 -1.082253 -1.381403 4 8 0 -0.862331 0.244480 -1.287214 5 7 0 -2.099022 2.037832 0.691482 6 7 0 1.536900 -1.035411 0.247051 7 7 0 -1.809545 2.731372 -0.433520 8 7 0 -3.459847 3.749817 0.707983 9 7 0 8.612170 1.017438 -1.643654 10 6 0 -1.548991 -0.227376 -0.153786 11 6 0 -0.892899 -1.582426 0.254265 12 6 0 -1.400883 0.801086 0.990616 13 6 0 -3.031320 -0.457727 -0.478490 14 6 0 -0.803450 -2.536943 -0.940215 15 6 0 0.470510 -1.411109 0.874467 16 6 0 -3.957856 -0.859282 0.478598 17 6 0 -3.517295 -0.278525 -1.772413 18 6 0 2.641097 -0.992003 1.073310 19 6 0 -5.295856 -1.076201 0.211075 20 6 0 -4.853219 -0.484079 -2.093818 21 6 0 -3.086816 2.660108 1.352023 22 6 0 2.395867 -1.350553 2.367406 23 6 0 -5.720542 -0.879299 -1.091545 24 6 0 3.935181 -0.570503 0.506054 25 6 0 -2.652978 3.745243 -0.378285 26 6 0 5.119436 -0.637636 1.247371 27 6 0 3.985956 -0.089374 -0.805805 28 6 0 6.322551 -0.229857 0.699574 29 6 0 5.185188 0.320035 -1.363224 30 6 0 6.361198 0.252945 -0.611902 31 6 0 7.606797 0.676025 -1.183743 32 1 0 -1.543583 -2.021500 1.015018 33 1 0 -0.341146 1.025303 1.121041 34 1 0 -1.805787 0.414222 1.924121 35 1 0 -0.140025 -2.123284 -1.698989 36 1 0 -1.788612 -2.697628 -1.382199 37 1 0 -0.408849 -3.503378 -0.619121 38 1 0 -1.035537 1.201916 -1.363738 39 1 0 -2.814127 0.022692 -2.538477 40 1 0 -5.978577 -1.386714 0.991357 41 1 0 -5.223750 -0.343245 -3.101748 42 1 0 -3.491584 2.291185 2.283625 43 1 0 3.081603 -1.391266 3.199717 44 1 0 -2.680968 4.504531 -1.146558 45 1 0 5.108597 -1.019363 2.261948 46 1 0 3.068360 -0.041316 -1.378731 47 1 0 7.236036 -0.286069 1.280169 48 1 0 5.216740 0.693673 -2.380227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098631 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122243 4.781451 7 N 5.972413 4.704380 6.520921 2.794752 1.352932 8 N 7.172578 4.918219 6.351554 4.797425 2.187009 9 N 9.349650 12.790719 15.768202 9.512659 11.010163 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691033 2.935884 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909399 4.118979 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823435 3.031551 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222279 9.962091 4.401702 5.638655 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970964 3.764669 6.074127 4.212976 1.341372 22 C 1.717605 5.978146 10.132128 5.149392 5.873151 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597604 11.121871 5.186149 6.576428 25 C 7.105466 5.327737 6.582121 4.035828 2.089622 26 C 4.709789 8.687752 12.422321 6.556203 7.718373 27 C 4.970124 8.011259 11.059076 4.883555 6.617691 28 C 6.082374 9.956502 13.524233 7.469596 8.721547 29 C 6.287467 9.370215 12.278946 6.048469 7.760951 30 C 6.764311 10.267096 13.463098 7.255032 8.744138 31 C 8.194884 11.660126 14.726882 8.480748 9.978673 32 H 2.772961 2.341068 6.045164 3.301370 4.109910 33 H 3.318807 3.870902 7.431225 2.584766 2.073611 34 H 3.408565 2.281847 6.347067 3.351357 2.059489 35 H 4.370559 4.965087 6.959024 2.509500 5.183329 36 H 4.781765 3.951892 5.468816 3.085939 5.178908 37 H 3.809006 4.631952 7.075531 3.833853 5.939644 38 H 5.231714 4.594308 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910532 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760244 5.460956 42 H 5.864607 3.388147 6.100473 4.883940 2.130337 43 H 2.453821 6.789149 11.090149 6.193774 6.699913 44 H 8.045490 6.330038 7.073708 4.634141 3.130760 45 H 4.441693 8.666975 12.657843 7.060159 7.985148 46 H 4.893055 7.386583 10.135365 3.942130 5.942262 47 H 6.784520 10.817283 14.517733 8.512138 9.637965 48 H 7.108815 9.843574 12.398714 6.192864 8.047518 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630811 12.598796 0.000000 10 C 3.215014 2.983342 4.495784 10.344973 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543470 2.433346 3.607524 10.356033 1.545744 13 C 4.661412 3.415422 4.392583 11.794260 1.534859 14 C 3.023480 5.387403 7.021136 10.088724 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556739 16 C 5.502452 4.282521 4.641597 12.885324 2.569405 17 C 5.495088 3.710596 4.731089 12.199181 2.548880 18 C 1.379797 5.995188 7.735622 6.861010 4.432523 19 C 6.832973 5.202641 5.187321 14.186491 3.859096 20 C 6.827683 4.728601 5.264737 13.556324 3.840253 21 C 6.021343 2.196512 1.319623 12.187646 3.601379 22 C 2.309339 6.495598 7.940834 7.767781 4.814545 23 C 7.381509 5.363379 5.456900 14.468209 4.325070 24 C 2.456619 6.692314 8.566935 5.386745 5.534372 25 C 6.387548 1.319986 1.353158 11.659572 4.129272 26 C 3.740780 7.885835 9.651154 4.826643 6.826381 27 C 2.828669 6.456240 8.512985 4.829998 5.574928 28 C 4.874028 8.728332 10.560927 3.505541 7.917665 29 C 4.211915 7.456889 9.528375 3.508449 6.863787 30 C 5.066706 8.540226 10.508241 2.591493 7.937989 31 C 6.466826 9.667202 11.640337 1.157089 9.257722 32 H 3.324383 4.975820 6.088878 10.928998 2.141265 33 H 2.921893 2.735604 4.161717 9.370457 2.157146 34 H 4.010930 3.305702 3.916771 11.028450 2.189815 35 H 2.789734 5.287380 7.162963 9.298823 2.822641 36 H 4.059119 5.511304 6.980791 11.047458 2.769217 37 H 3.259915 6.392848 7.979889 10.142299 3.499807 38 H 3.770637 1.950290 4.081802 9.653530 1.941776 39 H 5.273536 3.574489 4.984769 11.504368 2.711061 40 H 7.560410 6.030732 5.727849 15.020424 4.719814 41 H 7.576275 5.313144 5.863323 13.978919 4.712511 42 H 6.363925 3.225817 2.147385 12.788542 4.007217 43 H 3.351265 7.356622 8.685047 7.736102 5.834640 44 H 7.100952 2.100451 2.148387 11.829704 4.965673 45 H 4.100865 8.318309 9.928651 5.628260 7.126465 46 H 2.444741 5.689919 7.832276 5.650219 4.780695 47 H 5.840291 9.688355 11.446295 3.484483 8.901482 48 H 4.840821 7.570375 9.703619 3.489456 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422625 5.905070 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862196 5.814055 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900759 2.535537 3.615903 6.121883 5.427470 22 C 3.916007 4.576070 6.192787 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939407 5.530791 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221154 6.572851 6.157396 26 C 6.166609 6.682096 8.333414 6.593442 4.727561 27 C 5.211159 5.747877 7.034556 5.380248 4.114445 28 C 7.354622 7.797371 9.430518 7.667558 5.972631 29 C 6.571056 7.010586 8.300523 6.648688 5.498391 30 C 7.532646 7.944711 9.420310 7.695677 6.299093 31 C 8.911415 9.267243 10.721582 9.006372 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162071 4.168414 3.552926 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769920 3.755747 39 H 3.750590 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073633 3.421957 5.642334 6.450193 41 H 5.617354 5.715877 3.420722 5.387355 7.026750 42 H 5.086878 2.874595 3.923983 6.397658 5.602758 43 H 4.950645 5.457034 7.195034 5.791825 3.496425 44 H 6.496964 4.463366 5.019270 7.290405 7.000796 45 H 6.353407 6.877765 8.607188 6.892692 4.856997 46 H 4.553380 5.128117 6.179800 4.627241 3.701628 47 H 8.295336 8.709887 10.418299 8.638859 6.870419 48 H 7.031989 7.427453 8.542413 6.982350 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821509 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729301 4.310798 6.798867 4.487942 4.987977 22 C 6.646708 7.297453 1.365057 7.992974 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798466 1.474481 9.249584 9.165304 25 C 4.861954 4.345267 7.250921 5.529781 5.066684 26 C 9.112484 9.156483 2.509589 10.475904 10.518602 27 C 8.083724 7.567621 2.480818 9.389351 8.941241 28 C 10.302028 10.145721 3.778048 11.659430 11.522392 29 C 9.400976 8.732635 3.759061 10.690191 10.097029 30 C 10.435953 9.960616 4.269541 11.761413 11.335891 31 C 11.783962 11.180480 5.703927 13.095583 12.546956 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742156 34 H 2.888382 4.132012 4.740900 4.163709 5.122268 35 H 4.573338 3.848957 4.086573 5.597081 5.005705 36 H 3.398191 2.998778 5.344250 4.179511 3.846820 37 H 4.559790 4.625170 4.298080 5.519353 5.571654 38 H 4.022770 2.918534 4.926472 5.081355 4.236779 39 H 3.344956 1.082604 6.620731 3.863494 2.147659 40 H 2.150447 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660734 4.801616 7.060735 4.346280 5.358932 43 H 7.565809 8.337009 2.207954 8.900172 9.581540 44 H 5.748222 4.895790 7.966435 6.310735 5.522880 45 H 9.241566 9.551488 2.739008 10.604808 10.885634 46 H 7.313443 6.601674 2.664370 8.576630 7.966103 47 H 11.237184 11.178213 4.653450 12.602206 12.552812 48 H 9.734360 8.808971 4.626268 10.970961 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043306 8.835299 0.000000 24 C 7.775665 2.538228 9.791867 0.000000 25 C 2.087989 7.680937 5.595094 7.925375 0.000000 26 C 8.844696 3.029944 11.092071 1.398755 9.069884 27 C 7.889232 3.766726 9.742778 1.398227 7.678704 28 C 9.864775 4.410949 12.192865 2.419302 9.875389 29 C 9.015241 4.948614 10.974842 2.418631 8.610400 30 C 9.945672 5.212613 12.144154 2.795255 9.669854 31 C 11.167814 6.623555 13.418104 4.229659 10.739266 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203848 3.832670 6.120534 4.605625 3.871772 34 H 2.648081 4.578736 5.108106 5.994941 4.136968 35 H 6.393206 4.854218 5.749665 4.886783 6.519110 36 H 6.153588 5.777890 4.341759 6.391555 6.577656 37 H 7.003247 4.628220 5.943320 5.360818 7.591878 38 H 3.702624 5.675479 5.133694 5.598717 3.171079 39 H 4.708111 7.286805 3.369636 7.427934 4.306946 40 H 4.986896 8.486821 2.159289 9.959133 6.266778 41 H 5.781236 9.433180 2.138943 9.846518 5.544533 42 H 1.080659 6.923248 5.139260 8.155113 3.146952 43 H 7.607693 1.079181 9.805854 2.942459 8.489478 44 H 3.132015 8.509066 6.182852 8.500620 1.080530 45 H 9.029467 2.734907 11.337362 2.159061 9.482318 46 H 7.255405 4.024909 8.833430 2.140989 6.933442 47 H 10.735287 5.073702 13.185214 3.402323 10.807152 48 H 9.313732 5.888651 11.124706 3.401640 8.674809 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709578 4.866113 6.793962 6.099947 6.965705 34 H 7.037266 6.422647 8.245255 7.725881 8.553190 35 H 6.208874 4.685967 7.148641 5.868598 7.006720 36 H 7.673287 6.362457 8.730099 7.598720 8.701646 37 H 6.500631 5.568176 7.600436 6.816555 7.742322 38 H 6.934373 5.214798 7.774876 6.282924 7.495164 39 H 8.815333 7.018250 9.696785 8.090654 9.378235 40 H 11.126211 10.208075 12.358851 11.536321 12.551054 41 H 11.224215 9.494972 12.156479 10.573949 11.864476 42 H 9.154315 8.433579 10.255834 9.616201 10.469757 43 H 2.921024 4.307782 4.254801 5.307923 5.290332 44 H 9.644640 8.103577 10.338568 8.912540 10.006128 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282743 3.277210 0.000000 34 H 9.915851 2.613037 1.778631 0.000000 35 H 8.253173 3.057151 4.231621 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540448 1.774279 37 H 9.057416 2.480725 4.851979 4.875152 1.772862 38 H 8.660191 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291891 4.529121 4.591822 3.529981 40 H 13.912166 4.480255 6.133129 4.639569 6.470640 41 H 13.013093 5.771303 6.598840 6.124997 5.566015 42 H 11.739057 4.899319 3.588777 2.548361 6.825079 43 H 6.630671 5.153877 4.677169 5.364095 5.908642 44 H 10.977111 6.968151 4.766739 5.188992 7.119656 45 H 4.581281 6.841829 5.931444 7.069512 6.667511 46 H 4.598915 5.560682 4.360192 5.905392 3.838084 47 H 2.670946 8.953421 7.691470 9.091735 8.164375 48 H 2.672875 8.037526 6.577154 8.241444 6.090506 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128706 4.680006 2.435972 0.000000 40 H 4.990799 6.172178 6.056494 4.945695 0.000000 41 H 4.505568 6.271615 4.790546 2.501493 4.290932 42 H 6.420798 7.176779 4.530114 5.371934 4.624071 43 H 6.813187 5.588183 6.670873 8.347800 9.325435 44 H 7.261055 8.340702 3.696198 4.694896 7.081784 45 H 7.979215 6.701723 7.471952 9.321991 11.165786 46 H 5.535899 4.965265 4.288102 5.996061 9.448517 47 H 9.713295 8.508974 8.810407 10.755611 13.263515 48 H 7.846779 7.236296 6.354725 8.060402 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240422 0.000000 43 H 10.477867 7.589892 0.000000 44 H 5.812868 4.161989 9.319751 0.000000 45 H 11.661208 9.215385 2.264162 10.139460 0.000000 46 H 8.474611 7.866784 4.773335 7.333035 4.286455 47 H 13.207980 11.078402 4.708019 11.277669 2.455119 48 H 10.516636 10.006921 6.327840 8.855415 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991931097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3039 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1620 760. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000000997 -0.000000639 2 9 0.000000131 -0.000000848 -0.000000191 3 9 -0.000000069 0.000000217 -0.000000099 4 8 0.000000011 0.000000477 0.000000150 5 7 -0.000000085 -0.000000334 0.000000903 6 7 -0.000000076 -0.000000109 -0.000000383 7 7 -0.000000135 0.000000090 0.000001169 8 7 -0.000000099 -0.000000461 0.000001729 9 7 -0.000000232 0.000001021 0.000000102 10 6 -0.000000069 -0.000000071 0.000000110 11 6 0.000000070 -0.000000119 -0.000000564 12 6 0.000000021 -0.000000514 0.000000391 13 6 -0.000000008 0.000000015 0.000000060 14 6 0.000000067 0.000000345 -0.000000915 15 6 0.000000239 -0.000000243 -0.000000642 16 6 0.000000143 -0.000000360 -0.000000163 17 6 -0.000000110 0.000000516 0.000000030 18 6 0.000000116 -0.000000259 -0.000000461 19 6 -0.000000083 -0.000000331 -0.000000231 20 6 -0.000000079 0.000000588 0.000000044 21 6 -0.000000097 -0.000000645 0.000001188 22 6 0.000000155 -0.000000825 -0.000000608 23 6 0.000000096 0.000000143 0.000000065 24 6 0.000000045 -0.000000040 -0.000000351 25 6 -0.000000177 -0.000000057 0.000001551 26 6 0.000000037 -0.000000292 -0.000000469 27 6 -0.000000088 0.000000509 -0.000000162 28 6 -0.000000002 -0.000000036 -0.000000240 29 6 -0.000000195 0.000000782 -0.000000103 30 6 -0.000000068 0.000000512 -0.000000092 31 6 0.000000211 0.000000894 -0.000000191 32 1 0.000000124 -0.000000486 -0.000000664 33 1 -0.000000005 -0.000000451 0.000000440 34 1 0.000000051 -0.000000816 0.000000286 35 1 0.000000018 0.000000641 -0.000000771 36 1 0.000000054 0.000000443 -0.000000931 37 1 0.000000135 0.000000220 -0.000001313 38 1 -0.000000124 0.000000500 0.000000515 39 1 -0.000000112 0.000000848 0.000000161 40 1 0.000000140 -0.000000658 -0.000000218 41 1 -0.000000126 0.000000957 0.000000138 42 1 -0.000000021 -0.000001037 0.000001099 43 1 0.000000227 -0.000001096 -0.000000618 44 1 -0.000000276 0.000000322 0.000001919 45 1 0.000000155 -0.000000654 -0.000000586 46 1 -0.000000048 0.000000681 -0.000000116 47 1 0.000000102 -0.000000174 -0.000000380 48 1 -0.000000139 0.000001192 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000527 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 0.000000039 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 1.41D-11 DEPred=-8.87D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.30D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 -1 0 Eigenvalues --- 0.00080 0.00286 0.00333 0.00469 0.00547 Eigenvalues --- 0.00804 0.01002 0.01208 0.01512 0.01556 Eigenvalues --- 0.01819 0.01890 0.01916 0.02096 0.02123 Eigenvalues --- 0.02172 0.02180 0.02194 0.02209 0.02223 Eigenvalues --- 0.02227 0.02233 0.02237 0.02262 0.02270 Eigenvalues --- 0.02283 0.02304 0.02312 0.02323 0.02411 Eigenvalues --- 0.02506 0.02536 0.02562 0.02912 0.03905 Eigenvalues --- 0.04774 0.04900 0.05285 0.05470 0.05601 Eigenvalues --- 0.05685 0.05851 0.05976 0.06396 0.06539 Eigenvalues --- 0.07217 0.08323 0.08436 0.09430 0.12383 Eigenvalues --- 0.14582 0.15218 0.15842 0.15954 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16057 0.16079 0.16204 0.16612 0.17087 Eigenvalues --- 0.17935 0.19023 0.20561 0.21975 0.22314 Eigenvalues --- 0.22722 0.23159 0.23484 0.24074 0.24157 Eigenvalues --- 0.24254 0.24642 0.24752 0.24988 0.25040 Eigenvalues --- 0.25223 0.25757 0.25867 0.26704 0.27290 Eigenvalues --- 0.27679 0.28751 0.28942 0.29738 0.31453 Eigenvalues --- 0.31961 0.32620 0.33443 0.34564 0.34627 Eigenvalues --- 0.34675 0.34741 0.34939 0.35088 0.35221 Eigenvalues --- 0.35500 0.35516 0.35555 0.35624 0.35636 Eigenvalues --- 0.35692 0.35736 0.35746 0.35932 0.36188 Eigenvalues --- 0.36231 0.40610 0.42192 0.42607 0.42899 Eigenvalues --- 0.43285 0.44190 0.45011 0.46014 0.46249 Eigenvalues --- 0.47086 0.47259 0.47683 0.47845 0.48084 Eigenvalues --- 0.48445 0.49333 0.49520 0.50457 0.52140 Eigenvalues --- 0.52962 0.53426 0.55245 0.56195 0.61353 Eigenvalues --- 0.64436 0.65942 1.30146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.67355156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79016 0.20984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.765290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759763 2.566658 2 9 0 -3.543441 -1.055007 1.754653 3 9 0 -7.013415 -1.082241 -1.381389 4 8 0 -0.862332 0.244469 -1.287221 5 7 0 -2.099011 2.037829 0.691475 6 7 0 1.536898 -1.035419 0.247048 7 7 0 -1.809537 2.731364 -0.433531 8 7 0 -3.459825 3.749823 0.707979 9 7 0 8.612161 1.017467 -1.643641 10 6 0 -1.548991 -0.227382 -0.153790 11 6 0 -0.892901 -1.582434 0.254262 12 6 0 -1.400876 0.801081 0.990609 13 6 0 -3.031321 -0.457730 -0.478490 14 6 0 -0.803454 -2.536951 -0.940218 15 6 0 0.470508 -1.411118 0.874463 16 6 0 -3.957855 -0.859278 0.478602 17 6 0 -3.517299 -0.278529 -1.772412 18 6 0 2.641094 -0.992010 1.073309 19 6 0 -5.295857 -1.076193 0.211084 20 6 0 -4.853225 -0.484078 -2.093812 21 6 0 -3.086797 2.660113 1.352020 22 6 0 2.395864 -1.350564 2.367404 23 6 0 -5.720546 -0.879292 -1.091535 24 6 0 3.935178 -0.570505 0.506055 25 6 0 -2.652963 3.745240 -0.378295 26 6 0 5.119432 -0.637637 1.247372 27 6 0 3.985952 -0.089369 -0.805802 28 6 0 6.322546 -0.229851 0.699578 29 6 0 5.185183 0.320048 -1.363217 30 6 0 6.361192 0.252959 -0.611895 31 6 0 7.606790 0.676047 -1.183733 32 1 0 -1.543587 -2.021506 1.015015 33 1 0 -0.341138 1.025295 1.121031 34 1 0 -1.805778 0.414222 1.924116 35 1 0 -0.140028 -2.123294 -1.698992 36 1 0 -1.788616 -2.697634 -1.382203 37 1 0 -0.408855 -3.503387 -0.619124 38 1 0 -1.035536 1.201905 -1.363747 39 1 0 -2.814132 0.022684 -2.538478 40 1 0 -5.978577 -1.386701 0.991368 41 1 0 -5.223758 -0.343244 -3.101742 42 1 0 -3.491561 2.291196 2.283626 43 1 0 3.081599 -1.391276 3.199715 44 1 0 -2.680955 4.504526 -1.146569 45 1 0 5.108594 -1.019369 2.261948 46 1 0 3.068355 -0.041311 -1.378728 47 1 0 7.236031 -0.286062 1.280174 48 1 0 5.216734 0.693691 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629871 4.257932 6.293239 0.000000 5 N 5.098633 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299349 8.704128 3.122242 4.781443 7 N 5.972416 4.704379 6.520918 2.794751 1.352932 8 N 7.172578 4.918222 6.351559 4.797426 2.187009 9 N 9.349650 12.790708 15.768202 9.512654 11.010137 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390539 3.840854 12 C 3.691035 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909611 14 C 3.909398 4.118982 6.393311 2.803600 5.026878 15 C 1.748576 4.124722 7.823435 3.031553 4.304782 16 C 5.218954 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222273 9.962090 4.401702 5.638645 19 C 6.514863 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658706 21 C 5.970963 3.764672 6.074132 4.212977 1.341372 22 C 1.717605 5.978140 10.132126 5.149393 5.873146 23 C 7.476084 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597597 11.121871 5.186147 6.576414 25 C 7.105468 5.327737 6.582121 4.035828 2.089622 26 C 4.709789 8.687744 12.422320 6.556201 7.718358 27 C 4.970124 8.011251 11.059076 4.883550 6.617671 28 C 6.082373 9.956493 13.524232 7.469593 8.721528 29 C 6.287467 9.370206 12.278947 6.048464 7.760928 30 C 6.764311 10.267087 13.463098 7.255028 8.744116 31 C 8.194884 11.660117 14.726882 8.480743 9.978649 32 H 2.772961 2.341069 6.045163 3.301370 4.109912 33 H 3.318811 3.870902 7.431225 2.584765 2.073611 34 H 3.408564 2.281846 6.347066 3.351357 2.059489 35 H 4.370558 4.965090 6.959031 2.509497 5.183328 36 H 4.781764 3.951898 5.468823 3.085935 5.178909 37 H 3.809004 4.631955 7.075536 3.833851 5.939644 38 H 5.231718 4.594307 6.399428 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329025 3.873604 40 H 6.910527 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460957 42 H 5.864605 3.388153 6.100481 4.883942 2.130337 43 H 2.453821 6.789141 11.090146 6.193775 6.699907 44 H 8.045493 6.330038 7.073706 4.634140 3.130760 45 H 4.441693 8.666967 12.657842 7.060159 7.985137 46 H 4.893055 7.386576 10.135366 3.942124 5.942242 47 H 6.784520 10.817274 14.517732 8.512136 9.637947 48 H 7.108815 9.843565 12.398715 6.192857 8.047492 6 7 8 9 10 6 N 0.000000 7 N 5.084335 0.000000 8 N 6.933847 2.250279 0.000000 9 N 7.605814 10.630785 12.598759 0.000000 10 C 3.215012 2.983341 4.495786 10.344966 0.000000 11 C 2.490623 4.463422 5.935311 10.035325 1.559848 12 C 3.543463 2.433346 3.607524 10.356013 1.545744 13 C 4.661411 3.415421 4.392587 11.794255 1.534859 14 C 3.023483 5.387400 7.021138 10.088732 2.551157 15 C 1.293053 4.906079 6.489264 8.861456 2.556738 16 C 5.502450 4.282520 4.641601 12.885318 2.569405 17 C 5.495089 3.710594 4.731095 12.199180 2.548880 18 C 1.379797 5.995181 7.735610 6.861010 4.432521 19 C 6.832971 5.202639 5.187326 14.186487 3.859096 20 C 6.827685 4.728599 5.264743 13.556324 3.840253 21 C 6.021335 2.196512 1.319623 12.187612 3.601381 22 C 2.309339 6.495596 7.940826 7.767781 4.814544 23 C 7.381509 5.363376 5.456906 14.468207 4.325070 24 C 2.456619 6.692302 8.566917 5.386746 5.534368 25 C 6.387542 1.319986 1.353158 11.659540 4.129272 26 C 3.740779 7.885823 9.651134 4.826643 6.826377 27 C 2.828669 6.456222 8.512961 4.829998 5.574922 28 C 4.874028 8.728316 10.560902 3.505542 7.917660 29 C 4.211915 7.456867 9.528345 3.508449 6.863781 30 C 5.066707 8.540206 10.508211 2.591493 7.937983 31 C 6.466827 9.667179 11.640302 1.157089 9.257715 32 H 3.324383 4.975821 6.088882 10.929000 2.141265 33 H 2.921883 2.735605 4.161715 9.370434 2.157146 34 H 4.010922 3.305702 3.916771 11.028430 2.189815 35 H 2.789736 5.287377 7.162964 9.298831 2.822641 36 H 4.059121 5.511301 6.980795 11.047466 2.769217 37 H 3.259919 6.392845 7.979891 10.142312 3.499807 38 H 3.770636 1.950289 4.081803 9.653518 1.941776 39 H 5.273538 3.574488 4.984774 11.504369 2.711061 40 H 7.560408 6.030730 5.727853 15.020418 4.719814 41 H 7.576277 5.313142 5.863329 13.978922 4.712511 42 H 6.363915 3.225817 2.147385 12.788507 4.007220 43 H 3.351265 7.356620 8.685037 7.736101 5.834639 44 H 7.100946 2.100451 2.148387 11.829671 4.965673 45 H 4.100865 8.318301 9.928635 5.628261 7.126462 46 H 2.444742 5.689900 7.832253 5.650219 4.780688 47 H 5.840291 9.688340 11.446270 3.484483 8.901477 48 H 4.840821 7.570349 9.703586 3.489456 7.181949 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844201 4.480138 17 C 3.563009 3.644048 1.393744 3.627392 4.918466 18 C 3.675400 4.422617 5.905068 4.278557 2.219603 19 C 4.432174 4.393484 2.446658 4.862201 5.814053 20 C 4.733287 4.804582 2.435015 4.684625 6.165403 21 C 4.900761 2.535537 3.615908 6.121886 5.427468 22 C 3.916007 4.576065 6.192786 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191196 6.517449 24 C 4.939408 5.530778 7.036629 5.330408 3.584172 25 C 5.646419 3.479898 4.221155 6.572850 6.157394 26 C 6.166609 6.682084 8.333411 6.593446 4.727561 27 C 5.211160 5.747861 7.034553 5.380254 4.114445 28 C 7.354622 7.797356 9.430514 7.667563 5.972631 29 C 6.571056 7.010568 8.300519 6.648695 5.498391 30 C 7.532646 7.944693 9.420306 7.695684 6.299093 31 C 8.911415 9.267224 10.721577 9.006379 7.714853 32 H 1.093124 2.826299 2.624748 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579859 34 H 2.758331 1.088596 2.834567 4.233023 3.100825 35 H 2.162070 4.168412 3.552929 1.089489 2.739091 36 H 2.173475 4.245184 2.716281 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769918 3.755748 39 H 3.750591 3.880420 2.126387 3.626154 4.949022 40 H 5.142541 5.073632 3.421957 5.642339 6.450191 41 H 5.617355 5.715877 3.420722 5.387358 7.026751 42 H 5.086881 2.874595 3.923990 6.397663 5.602755 43 H 4.950645 5.457029 7.195032 5.791827 3.496425 44 H 6.496964 4.463366 5.019269 7.290403 7.000795 45 H 6.353408 6.877756 8.607185 6.892694 4.856997 46 H 4.553380 5.128100 6.179796 4.627247 3.701629 47 H 8.295337 8.709873 10.418295 8.638864 6.870419 48 H 7.031989 7.427434 8.542409 6.982357 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627023 6.821509 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729305 4.310803 6.798855 4.487947 4.987983 22 C 6.646704 7.297453 1.365057 7.992970 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898361 7.798466 1.474481 9.249580 9.165304 25 C 4.861955 4.345268 7.250913 5.529780 5.066684 26 C 9.112479 9.156483 2.509589 10.475900 10.518602 27 C 8.083720 7.567621 2.480818 9.389348 8.941242 28 C 10.302022 10.145721 3.778048 11.659426 11.522392 29 C 9.400971 8.732635 3.759061 10.690188 10.097030 30 C 10.435947 9.960615 4.269542 11.761409 11.335892 31 C 11.783956 11.180479 5.703927 13.095578 12.546957 32 H 2.732619 3.834483 4.309851 3.952146 4.793975 33 H 4.128556 4.489985 3.600764 5.458343 5.742156 34 H 2.888382 4.132012 4.740890 4.163709 5.122268 35 H 4.573342 3.848962 4.086575 5.597087 5.005710 36 H 3.398197 2.998780 5.344252 4.179518 3.846823 37 H 4.559793 4.625171 4.298085 5.519357 5.571656 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344956 1.082604 6.620733 3.863494 2.147659 40 H 2.150447 3.863213 8.629092 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660742 4.801624 7.060721 4.346289 5.358940 43 H 7.565805 8.337008 2.207954 8.900167 9.581538 44 H 5.748221 4.895790 7.966428 6.310734 5.522880 45 H 9.241561 9.551488 2.739008 10.604804 10.885634 46 H 7.313438 6.601674 2.664370 8.576627 7.966105 47 H 11.237178 11.178212 4.653450 12.602201 12.552813 48 H 9.734354 8.808971 4.626268 10.970958 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868486 0.000000 23 C 5.043311 8.835296 0.000000 24 C 7.775646 2.538227 9.791866 0.000000 25 C 2.087990 7.680933 5.595094 7.925360 0.000000 26 C 8.844676 3.029944 11.092070 1.398755 9.069869 27 C 7.889209 3.766726 9.742778 1.398227 7.678683 28 C 9.864751 4.410949 12.192864 2.419302 9.875370 29 C 9.015213 4.948614 10.974842 2.418631 8.610374 30 C 9.945645 5.212613 12.144152 2.795255 9.669829 31 C 11.167783 6.623555 13.418103 4.229659 10.739237 32 H 4.940914 4.218814 4.815516 5.690457 6.035511 33 H 3.203847 3.832665 6.120534 4.605610 3.871772 34 H 2.648081 4.578730 5.108105 5.994928 4.136968 35 H 6.393207 4.854218 5.749672 4.886787 6.519108 36 H 6.153593 5.777891 4.341765 6.391558 6.577656 37 H 7.003250 4.628222 5.943324 5.360825 7.591878 38 H 3.702626 5.675481 5.133693 5.598713 3.171079 39 H 4.708116 7.286806 3.369636 7.427936 4.306947 40 H 4.986900 8.486815 2.159289 9.959128 6.266778 41 H 5.781242 9.433180 2.138943 9.846520 5.544534 42 H 1.080659 6.923237 5.139269 8.155093 3.146953 43 H 7.607683 1.079181 9.805851 2.942459 8.489473 44 H 3.132015 8.509064 6.182851 8.500606 1.080530 45 H 9.029451 2.734907 11.337360 2.159061 9.482307 46 H 7.255383 4.024909 8.833430 2.140989 6.933421 47 H 10.735263 5.073702 13.185212 3.402323 10.807132 48 H 9.313702 5.888651 11.124705 3.401640 8.674779 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133867 8.073758 7.511005 8.384841 33 H 5.709564 4.866093 6.793945 6.099924 6.965684 34 H 7.037253 6.422631 8.245240 7.725863 8.553173 35 H 6.208877 4.685974 7.148645 5.868606 7.006727 36 H 7.673290 6.362462 8.730104 7.598726 8.701652 37 H 6.500638 5.568186 7.600446 6.816567 7.742333 38 H 6.934370 5.214789 7.774870 6.282914 7.495156 39 H 8.815335 7.018252 9.696787 8.090655 9.378236 40 H 11.126205 10.208071 12.358846 11.536316 12.551049 41 H 11.224217 9.494975 12.156481 10.573953 11.864479 42 H 9.154294 8.433555 10.255807 9.616173 10.469728 43 H 2.921024 4.307781 4.254800 5.307923 5.290332 44 H 9.644627 8.103556 10.338550 8.912514 10.006104 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282721 3.277212 0.000000 34 H 9.915832 2.613041 1.778631 0.000000 35 H 8.253181 3.057151 4.231617 4.726587 0.000000 36 H 9.984727 2.502766 4.713976 4.540450 1.774279 37 H 9.057429 2.480724 4.851977 4.875153 1.772862 38 H 8.660181 4.038193 2.586021 3.467530 3.459952 39 H 10.528905 4.291889 4.529121 4.591822 3.529984 40 H 13.912160 4.480254 6.133128 4.639568 6.470646 41 H 13.013097 5.771300 6.598840 6.124997 5.566021 42 H 11.739024 4.899325 3.588774 2.548361 6.825082 43 H 6.630671 5.153877 4.677165 5.364087 5.908643 44 H 10.977082 6.968152 4.766739 5.188992 7.119653 45 H 4.581282 6.841829 5.931434 7.069501 6.667513 46 H 4.598915 5.560682 4.360171 5.905376 3.838091 47 H 2.670947 8.953422 7.691454 9.091720 8.164380 48 H 2.672875 8.037527 6.577131 8.241425 6.090515 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971634 4.804889 0.000000 39 H 3.128704 4.680006 2.435972 0.000000 40 H 4.990807 6.172183 6.056493 4.945695 0.000000 41 H 4.505571 6.271617 4.790545 2.501493 4.290932 42 H 6.420806 7.176784 4.530116 5.371941 4.624079 43 H 6.813189 5.588185 6.670875 8.347802 9.325428 44 H 7.261053 8.340701 3.696197 4.694896 7.081783 45 H 7.979217 6.701728 7.471951 9.321993 11.165781 46 H 5.535904 4.965275 4.288092 5.996063 9.448514 47 H 9.713299 8.508983 8.810402 10.755613 13.263509 48 H 7.846786 7.236309 6.354712 8.060403 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240430 0.000000 43 H 10.477867 7.589879 0.000000 44 H 5.812867 4.161989 9.319748 0.000000 45 H 11.661210 9.215366 2.264162 10.139451 0.000000 46 H 8.474614 7.866761 4.773335 7.333014 4.286455 47 H 13.207982 11.078375 4.708018 11.277651 2.455119 48 H 10.516639 10.006891 6.327839 8.855384 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2996114264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 -0.000000955 -0.000000635 2 9 0.000000107 -0.000000852 -0.000000258 3 9 -0.000000013 0.000000184 -0.000000098 4 8 -0.000000081 0.000000456 0.000000136 5 7 -0.000000027 -0.000000424 0.000000949 6 7 -0.000000151 -0.000000056 -0.000000295 7 7 -0.000000161 0.000000042 0.000001228 8 7 -0.000000299 -0.000000545 0.000001513 9 7 -0.000000155 0.000000971 0.000000054 10 6 0.000000027 0.000000003 0.000000103 11 6 0.000000138 -0.000000206 -0.000000495 12 6 0.000000034 -0.000000428 0.000000387 13 6 0.000000047 0.000000043 0.000000042 14 6 0.000000080 0.000000308 -0.000000909 15 6 0.000000329 -0.000000227 -0.000000706 16 6 0.000000077 -0.000000373 -0.000000030 17 6 -0.000000118 0.000000556 0.000000002 18 6 0.000000014 -0.000000300 -0.000000611 19 6 -0.000000010 -0.000000349 -0.000000232 20 6 -0.000000106 0.000000578 0.000000053 21 6 -0.000000014 -0.000000617 0.000001125 22 6 0.000000170 -0.000000824 -0.000000524 23 6 0.000000041 0.000000146 0.000000046 24 6 0.000000087 0.000000003 -0.000000316 25 6 -0.000000126 0.000000154 0.000001738 26 6 0.000000145 -0.000000210 -0.000000443 27 6 -0.000000049 0.000000517 -0.000000241 28 6 0.000000006 0.000000024 -0.000000390 29 6 -0.000000026 0.000000749 -0.000000040 30 6 -0.000000027 0.000000503 -0.000000127 31 6 -0.000000101 0.000000845 -0.000000039 32 1 0.000000136 -0.000000456 -0.000000675 33 1 -0.000000018 -0.000000470 0.000000440 34 1 0.000000053 -0.000000839 0.000000268 35 1 0.000000009 0.000000648 -0.000000777 36 1 0.000000047 0.000000440 -0.000000943 37 1 0.000000124 0.000000217 -0.000001314 38 1 -0.000000132 0.000000482 0.000000568 39 1 -0.000000095 0.000000875 0.000000161 40 1 0.000000137 -0.000000677 -0.000000235 41 1 -0.000000121 0.000000956 0.000000138 42 1 -0.000000035 -0.000001063 0.000001082 43 1 0.000000245 -0.000001124 -0.000000606 44 1 -0.000000273 0.000000315 0.000001914 45 1 0.000000141 -0.000000650 -0.000000566 46 1 -0.000000069 0.000000667 -0.000000112 47 1 0.000000056 -0.000000177 -0.000000396 48 1 -0.000000146 0.000001140 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000526 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 0.000000059 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -3.23D-11 DEPred=-3.77D-12 R= 8.57D+00 Trust test= 8.57D+00 RLast= 1.99D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00111 0.00272 0.00321 0.00451 0.00578 Eigenvalues --- 0.00823 0.00993 0.01174 0.01496 0.01534 Eigenvalues --- 0.01818 0.01860 0.01962 0.02101 0.02122 Eigenvalues --- 0.02173 0.02177 0.02187 0.02213 0.02223 Eigenvalues --- 0.02228 0.02232 0.02238 0.02255 0.02267 Eigenvalues --- 0.02279 0.02304 0.02312 0.02326 0.02391 Eigenvalues --- 0.02504 0.02532 0.02579 0.02916 0.03905 Eigenvalues --- 0.04821 0.04897 0.05340 0.05475 0.05604 Eigenvalues --- 0.05682 0.05843 0.05971 0.06373 0.06544 Eigenvalues --- 0.07225 0.08264 0.08458 0.09431 0.12417 Eigenvalues --- 0.14501 0.15115 0.15807 0.15960 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16065 0.16081 0.16159 0.16554 0.17070 Eigenvalues --- 0.17813 0.18947 0.20361 0.21980 0.22287 Eigenvalues --- 0.22791 0.23036 0.23422 0.24044 0.24128 Eigenvalues --- 0.24230 0.24642 0.24820 0.25003 0.25041 Eigenvalues --- 0.25204 0.25771 0.25913 0.26614 0.27326 Eigenvalues --- 0.27580 0.28725 0.28807 0.29693 0.31461 Eigenvalues --- 0.31952 0.32766 0.33421 0.34560 0.34644 Eigenvalues --- 0.34698 0.34746 0.34936 0.35092 0.35200 Eigenvalues --- 0.35488 0.35514 0.35559 0.35624 0.35641 Eigenvalues --- 0.35686 0.35730 0.35744 0.35936 0.36185 Eigenvalues --- 0.36246 0.40577 0.42179 0.42388 0.42888 Eigenvalues --- 0.43275 0.44096 0.45038 0.45962 0.46223 Eigenvalues --- 0.47081 0.47186 0.47682 0.47915 0.48088 Eigenvalues --- 0.48431 0.49282 0.49582 0.50556 0.52226 Eigenvalues --- 0.52966 0.53442 0.55160 0.56185 0.61311 Eigenvalues --- 0.64493 0.66121 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.01087442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56937 0.43063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 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-0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000020 0.000004 NO Predicted change in Energy=-1.568213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759740 2.566669 2 9 0 -3.543449 -1.055010 1.754649 3 9 0 -7.013402 -1.082261 -1.381416 4 8 0 -0.862328 0.244486 -1.287206 5 7 0 -2.099029 2.037834 0.691487 6 7 0 1.536901 -1.035406 0.247054 7 7 0 -1.809547 2.731378 -0.433512 8 7 0 -3.459867 3.749810 0.707977 9 7 0 8.612173 1.017422 -1.643667 10 6 0 -1.548991 -0.227371 -0.153780 11 6 0 -0.892898 -1.582421 0.254273 12 6 0 -1.400888 0.801090 0.990623 13 6 0 -3.031318 -0.457726 -0.478489 14 6 0 -0.803449 -2.536939 -0.940206 15 6 0 0.470512 -1.411101 0.874473 16 6 0 -3.957856 -0.859282 0.478595 17 6 0 -3.517289 -0.278524 -1.772414 18 6 0 2.641100 -0.991998 1.073312 19 6 0 -5.295855 -1.076204 0.211068 20 6 0 -4.853212 -0.484082 -2.093824 21 6 0 -3.086834 2.660102 1.352019 22 6 0 2.395870 -1.350546 2.367409 23 6 0 -5.720537 -0.879304 -1.091553 24 6 0 3.935184 -0.570503 0.506054 25 6 0 -2.652986 3.745243 -0.378283 26 6 0 5.119442 -0.637649 1.247364 27 6 0 3.985956 -0.089364 -0.805802 28 6 0 6.322557 -0.229874 0.699564 29 6 0 5.185188 0.320041 -1.363224 30 6 0 6.361200 0.252938 -0.611908 31 6 0 7.606800 0.676013 -1.183753 32 1 0 -1.543581 -2.021494 1.015026 33 1 0 -0.341152 1.025310 1.121050 34 1 0 -1.805793 0.414226 1.924127 35 1 0 -0.140025 -2.123280 -1.698982 36 1 0 -1.788610 -2.697627 -1.382189 37 1 0 -0.408845 -3.503373 -0.619111 38 1 0 -1.035535 1.201922 -1.363730 39 1 0 -2.814119 0.022695 -2.538476 40 1 0 -5.978578 -1.386719 0.991347 41 1 0 -5.223739 -0.343248 -3.101755 42 1 0 -3.491609 2.291175 2.283616 43 1 0 3.081608 -1.391259 3.199719 44 1 0 -2.680975 4.504532 -1.146555 45 1 0 5.108605 -1.019384 2.261938 46 1 0 3.068357 -0.041297 -1.378724 47 1 0 7.236044 -0.286096 1.280155 48 1 0 5.216737 0.693686 -2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098632 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704125 3.122239 4.781455 7 N 5.972411 4.704381 6.520926 2.794754 1.352932 8 N 7.172581 4.918211 6.351542 4.797422 2.187009 9 N 9.349650 12.790726 15.768197 9.512658 11.010179 10 C 3.871296 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355015 2.390540 3.840853 12 C 3.691034 2.935884 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118975 6.393300 2.803605 5.026878 15 C 1.748576 4.124730 7.823435 3.031548 4.304786 16 C 5.218962 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222286 9.962091 4.401698 5.638661 19 C 6.514872 2.335384 2.342224 4.862634 4.488623 20 C 7.391058 4.105140 2.351971 4.136254 4.658705 21 C 5.970968 3.764660 6.074116 4.212972 1.341372 22 C 1.717605 5.978155 10.132131 5.149388 5.873156 23 C 7.476091 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597611 11.121869 5.186145 6.576438 25 C 7.105466 5.327734 6.582120 4.035827 2.089622 26 C 4.709789 8.687762 12.422321 6.556201 7.718389 27 C 4.970124 8.011262 11.059071 4.883550 6.617695 28 C 6.082374 9.956512 13.524232 7.469594 8.721564 29 C 6.287467 9.370219 12.278941 6.048465 7.760958 30 C 6.764311 10.267103 13.463094 7.255030 8.744151 31 C 8.194884 11.660134 14.726878 8.480746 9.978688 32 H 2.772961 2.341069 6.045166 3.301370 4.109908 33 H 3.318806 3.870903 7.431226 2.584765 2.073611 34 H 3.408568 2.281847 6.347069 3.351357 2.059489 35 H 4.370559 4.965084 6.959015 2.509502 5.183330 36 H 4.781765 3.951886 5.468808 3.085944 5.178908 37 H 3.809005 4.631950 7.075526 3.833855 5.939643 38 H 5.231711 4.594307 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873603 40 H 6.910539 2.573424 2.606446 5.833408 5.183472 41 H 8.348631 5.187932 2.590097 4.760245 5.460957 42 H 5.864613 3.388133 6.100456 4.883935 2.130337 43 H 2.453821 6.789159 11.090154 6.193770 6.699919 44 H 8.045489 6.330036 7.073708 4.634140 3.130760 45 H 4.441693 8.666986 12.657845 7.060158 7.985167 46 H 4.893055 7.386584 10.135358 3.942122 5.942258 47 H 6.784520 10.817294 14.517733 8.512138 9.637986 48 H 7.108815 9.843576 12.398706 6.192859 8.047520 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630821 12.598822 0.000000 10 C 3.215015 2.983343 4.495780 10.344976 0.000000 11 C 2.490622 4.463424 5.935306 10.035324 1.559847 12 C 3.543475 2.433346 3.607523 10.356045 1.545744 13 C 4.661411 3.415425 4.392574 11.794260 1.534859 14 C 3.023479 5.387405 7.021130 10.088720 2.551157 15 C 1.293053 4.906080 6.489268 8.861456 2.556738 16 C 5.502453 4.282524 4.641587 12.885327 2.569405 17 C 5.495085 3.710600 4.731079 12.199176 2.548880 18 C 1.379797 5.995190 7.735632 6.861010 4.432524 19 C 6.832973 5.202645 5.187310 14.186492 3.859096 20 C 6.827680 4.728606 5.264725 13.556317 3.840253 21 C 6.021350 2.196512 1.319623 12.187670 3.601374 22 C 2.309339 6.495598 7.940844 7.767781 4.814546 23 C 7.381507 5.363384 5.456888 14.468205 4.325070 24 C 2.456619 6.692318 8.566950 5.386746 5.534374 25 C 6.387551 1.319986 1.353158 11.659589 4.129270 26 C 3.740779 7.885846 9.651179 4.826643 6.826385 27 C 2.828670 6.456240 8.512993 4.829998 5.574927 28 C 4.874028 8.728344 10.560954 3.505542 7.917668 29 C 4.211915 7.456891 9.528386 3.508449 6.863788 30 C 5.066706 8.540234 10.508262 2.591493 7.937991 31 C 6.466826 9.667212 11.640360 1.157089 9.257725 32 H 3.324383 4.975820 6.088872 10.928998 2.141264 33 H 2.921900 2.735601 4.161720 9.370472 2.157146 34 H 4.010936 3.305702 3.916771 11.028464 2.189815 35 H 2.789733 5.287383 7.162959 9.298819 2.822641 36 H 4.059118 5.511309 6.980783 11.047455 2.769218 37 H 3.259913 6.392850 7.979884 10.142291 3.499807 38 H 3.770635 1.950291 4.081799 9.653532 1.941776 39 H 5.273531 3.574493 4.984760 11.504360 2.711061 40 H 7.560411 6.030735 5.727838 15.020426 4.719814 41 H 7.576270 5.313149 5.863312 13.978909 4.712511 42 H 6.363932 3.225817 2.147385 12.788570 4.007211 43 H 3.351265 7.356622 8.685059 7.736102 5.834641 44 H 7.100954 2.100451 2.148387 11.829719 4.965672 45 H 4.100864 8.318322 9.928681 5.628261 7.126469 46 H 2.444743 5.689911 7.832273 5.650219 4.780692 47 H 5.840291 9.688370 11.446328 3.484483 8.901487 48 H 4.840821 7.570373 9.703625 3.489456 7.181955 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902240 3.082160 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844193 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918464 18 C 3.675399 4.422632 5.905070 4.278552 2.219603 19 C 4.432173 4.393485 2.446658 4.862190 5.814056 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900755 2.535537 3.615894 6.121877 5.427472 22 C 3.916007 4.576075 6.192789 4.752209 2.437116 23 C 5.060802 5.081195 2.790246 5.191186 6.517449 24 C 4.939407 5.530799 7.036632 5.330401 3.584172 25 C 5.646418 3.479898 4.221152 6.572850 6.157396 26 C 6.166607 6.682109 8.333416 6.593436 4.727560 27 C 5.211160 5.747881 7.034554 5.380249 4.114445 28 C 7.354621 7.797384 9.430519 7.667552 5.972631 29 C 6.571056 7.010592 8.300521 6.648688 5.498391 30 C 7.532646 7.944721 9.420310 7.695673 6.299092 31 C 8.911414 9.267255 10.721582 9.006368 7.714853 32 H 1.093124 2.826294 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579864 34 H 2.758331 1.088596 2.834568 4.233021 3.100832 35 H 2.162071 4.168416 3.552921 1.089489 2.739091 36 H 2.173475 4.245184 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223482 2.416014 2.742486 3.769923 3.755744 39 H 3.750591 3.880420 2.126387 3.626153 4.949019 40 H 5.142541 5.073633 3.421957 5.642328 6.450195 41 H 5.617354 5.715878 3.420722 5.387351 7.026748 42 H 5.086873 2.874595 3.923971 6.397649 5.602761 43 H 4.950645 5.457039 7.195037 5.791824 3.496425 44 H 6.496963 4.463366 5.019268 7.290405 7.000796 45 H 6.353406 6.877781 8.607191 6.892683 4.856996 46 H 4.553381 5.128116 6.179795 4.627246 3.701629 47 H 8.295335 8.709903 10.418302 8.638851 6.870418 48 H 7.031990 7.427457 8.542410 6.982351 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729291 4.310788 6.798878 4.487931 4.987967 22 C 6.646714 7.297453 1.365057 7.992979 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798462 1.474481 9.249585 9.165300 25 C 4.861952 4.345264 7.250926 5.529778 5.066681 26 C 9.112490 9.156481 2.509589 10.475908 10.518599 27 C 8.083724 7.567615 2.480818 9.389350 8.941235 28 C 10.302033 10.145718 3.778048 11.659434 11.522389 29 C 9.400976 8.732629 3.759061 10.690190 10.097022 30 C 10.435955 9.960611 4.269541 11.761414 11.335886 31 C 11.783964 11.180475 5.703927 13.095584 12.546950 32 H 2.732621 3.834487 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600783 5.458344 5.742157 34 H 2.888384 4.132013 4.740908 4.163711 5.122269 35 H 4.573332 3.848951 4.086572 5.597074 5.005697 36 H 3.398185 2.998777 5.344248 4.179503 3.846816 37 H 4.559787 4.625168 4.298076 5.519349 5.571651 38 H 4.022770 2.918534 4.926470 5.081355 4.236779 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150447 3.863213 8.629100 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393704 1.083075 42 H 3.660719 4.801603 7.060749 4.346263 5.358917 43 H 7.565816 8.337009 2.207954 8.900179 9.581541 44 H 5.748220 4.895789 7.966438 6.310734 5.522880 45 H 9.241573 9.551487 2.739008 10.604814 10.885633 46 H 7.313440 6.601666 2.664370 8.576626 7.966095 47 H 11.237191 11.178211 4.653450 12.602211 12.552810 48 H 9.734358 8.808963 4.626268 10.970958 10.142635 21 22 23 24 25 21 C 0.000000 22 C 6.868506 0.000000 23 C 5.043295 8.835302 0.000000 24 C 7.775680 2.538227 9.791866 0.000000 25 C 2.087989 7.680941 5.595092 7.925383 0.000000 26 C 8.844720 3.029945 11.092072 1.398755 9.069901 27 C 7.889240 3.766726 9.742774 1.398227 7.678707 28 C 9.864801 4.410950 12.192865 2.419302 9.875408 29 C 9.015253 4.948614 10.974838 2.418631 8.610406 30 C 9.945693 5.212613 12.144151 2.795255 9.669868 31 C 11.167837 6.623555 13.418101 4.229659 10.739282 32 H 4.940904 4.218814 4.815520 5.690457 6.035507 33 H 3.203852 3.832675 6.120535 4.605636 3.871772 34 H 2.648081 4.578744 5.108108 5.994951 4.136968 35 H 6.393202 4.854217 5.749657 4.886781 6.519109 36 H 6.153579 5.777888 4.341752 6.391552 6.577655 37 H 7.003242 4.628217 5.943316 5.360812 7.591877 38 H 3.702622 5.675477 5.133694 5.598716 3.171078 39 H 4.708104 7.286802 3.369636 7.427929 4.306944 40 H 4.986885 8.486828 2.159289 9.959136 6.266776 41 H 5.781226 9.433179 2.138943 9.846512 5.544531 42 H 1.080659 6.923263 5.139243 8.155132 3.146953 43 H 7.607707 1.079181 9.805859 2.942459 8.489483 44 H 3.132014 8.509069 6.182851 8.500626 1.080530 45 H 9.029496 2.734908 11.337365 2.159061 9.482338 46 H 7.255404 4.024909 8.833423 2.140989 6.933436 47 H 10.735319 5.073703 13.185215 3.402323 10.807176 48 H 9.313739 5.888651 11.124699 3.401640 8.674810 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511005 8.384839 33 H 5.709594 4.866119 6.793979 6.099955 6.965718 34 H 7.037281 6.422653 8.245271 7.725889 8.553202 35 H 6.208868 4.685969 7.148634 5.868598 7.006716 36 H 7.673281 6.362458 8.730094 7.598720 8.701643 37 H 6.500620 5.568176 7.600425 6.816554 7.742315 38 H 6.934376 5.214794 7.774879 6.282922 7.495165 39 H 8.815328 7.018242 9.696780 8.090645 9.378228 40 H 11.126216 10.208076 12.358857 11.536321 12.551057 41 H 11.224210 9.494964 12.156473 10.573940 11.864468 42 H 9.154344 8.433590 10.255865 9.616216 10.469782 43 H 2.921025 4.307781 4.254801 5.307923 5.290332 44 H 9.644655 8.103577 10.338585 8.912543 10.006140 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282758 3.277207 0.000000 34 H 9.915864 2.613034 1.778631 0.000000 35 H 8.253170 3.057151 4.231625 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540446 1.774279 37 H 9.057409 2.480725 4.851980 4.875151 1.772862 38 H 8.660193 4.038192 2.586019 3.467530 3.459957 39 H 10.528896 4.291893 4.529121 4.591823 3.529977 40 H 13.912168 4.480256 6.133130 4.639571 6.470633 41 H 13.013085 5.771305 6.598840 6.124999 5.566007 42 H 11.739084 4.899310 3.588782 2.548361 6.825072 43 H 6.630671 5.153878 4.677173 5.364103 5.908641 44 H 10.977125 6.968150 4.766738 5.188992 7.119656 45 H 4.581282 6.841827 5.931462 7.069530 6.667503 46 H 4.598915 5.560683 4.360192 5.905392 3.838090 47 H 2.670946 8.953420 7.691489 9.091753 8.164368 48 H 2.672875 8.037527 6.577160 8.241449 6.090509 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128709 4.680006 2.435973 0.000000 40 H 4.990790 6.172173 6.056494 4.945695 0.000000 41 H 4.505566 6.271612 4.790546 2.501493 4.290932 42 H 6.420785 7.176771 4.530111 5.371924 4.624054 43 H 6.813186 5.588179 6.670871 8.347798 9.325444 44 H 7.261057 8.340702 3.696197 4.694895 7.081783 45 H 7.979207 6.701709 7.471956 9.321988 11.165794 46 H 5.535904 4.965271 4.288093 5.996052 9.448515 47 H 9.713287 8.508961 8.810412 10.755606 13.263522 48 H 7.846781 7.236298 6.354721 8.060392 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240407 0.000000 43 H 10.477867 7.589911 0.000000 44 H 5.812868 4.161989 9.319754 0.000000 45 H 11.661205 9.215419 2.264164 10.139479 0.000000 46 H 8.474601 7.866785 4.773334 7.333027 4.286455 47 H 13.207975 11.078439 4.708020 11.277691 2.455119 48 H 10.516624 10.006932 6.327839 8.855414 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991310195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2542 2081. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000001065 -0.000000693 2 9 0.000000131 -0.000000840 -0.000000237 3 9 -0.000000087 0.000000223 -0.000000087 4 8 -0.000000090 0.000000451 0.000000103 5 7 -0.000000159 -0.000000358 0.000000887 6 7 0.000000001 -0.000000163 -0.000000297 7 7 -0.000000162 0.000000074 0.000001093 8 7 0.000000135 -0.000000280 0.000001795 9 7 -0.000000262 0.000001048 0.000000139 10 6 0.000000020 -0.000000113 0.000000132 11 6 0.000000034 -0.000000044 -0.000000558 12 6 -0.000000005 -0.000000505 0.000000345 13 6 -0.000000025 0.000000044 -0.000000010 14 6 0.000000074 0.000000318 -0.000000930 15 6 0.000000220 -0.000000242 -0.000000652 16 6 0.000000167 -0.000000386 -0.000000035 17 6 -0.000000108 0.000000507 0.000000025 18 6 0.000000078 -0.000000286 -0.000000482 19 6 -0.000000107 -0.000000311 -0.000000258 20 6 -0.000000083 0.000000582 0.000000062 21 6 -0.000000046 -0.000000676 0.000001222 22 6 0.000000222 -0.000000768 -0.000000591 23 6 0.000000114 0.000000173 0.000000036 24 6 0.000000098 -0.000000066 -0.000000331 25 6 -0.000000359 -0.000000164 0.000001533 26 6 0.000000025 -0.000000241 -0.000000497 27 6 -0.000000089 0.000000454 -0.000000145 28 6 -0.000000069 -0.000000018 -0.000000168 29 6 -0.000000189 0.000000735 -0.000000118 30 6 -0.000000112 0.000000526 -0.000000095 31 6 0.000000297 0.000000895 -0.000000256 32 1 0.000000128 -0.000000507 -0.000000667 33 1 -0.000000011 -0.000000421 0.000000456 34 1 0.000000032 -0.000000849 0.000000303 35 1 0.000000023 0.000000657 -0.000000766 36 1 0.000000048 0.000000445 -0.000000932 37 1 0.000000135 0.000000212 -0.000001314 38 1 -0.000000086 0.000000515 0.000000532 39 1 -0.000000093 0.000000825 0.000000176 40 1 0.000000133 -0.000000652 -0.000000212 41 1 -0.000000124 0.000000959 0.000000145 42 1 -0.000000020 -0.000001010 0.000001133 43 1 0.000000206 -0.000001065 -0.000000645 44 1 -0.000000279 0.000000310 0.000001910 45 1 0.000000143 -0.000000626 -0.000000572 46 1 -0.000000048 0.000000645 -0.000000134 47 1 0.000000108 -0.000000120 -0.000000373 48 1 -0.000000121 0.000001176 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000103 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -2.27D-12 DEPred=-1.57D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 4.88D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 -1 0 Eigenvalues --- 0.00070 0.00328 0.00348 0.00433 0.00601 Eigenvalues --- 0.00810 0.00977 0.01174 0.01505 0.01547 Eigenvalues --- 0.01841 0.01870 0.01985 0.02112 0.02127 Eigenvalues --- 0.02173 0.02178 0.02193 0.02213 0.02224 Eigenvalues --- 0.02230 0.02236 0.02241 0.02255 0.02267 Eigenvalues --- 0.02284 0.02303 0.02312 0.02335 0.02400 Eigenvalues --- 0.02508 0.02538 0.02847 0.02982 0.03902 Eigenvalues --- 0.04790 0.04918 0.05408 0.05482 0.05602 Eigenvalues --- 0.05682 0.05890 0.05988 0.06417 0.06575 Eigenvalues --- 0.07085 0.08325 0.08431 0.09415 0.12255 Eigenvalues --- 0.14483 0.15071 0.15817 0.15910 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16030 0.16083 0.16105 0.16671 0.17043 Eigenvalues --- 0.18068 0.18999 0.20167 0.21981 0.22280 Eigenvalues --- 0.22745 0.23006 0.23464 0.24097 0.24135 Eigenvalues --- 0.24309 0.24656 0.24921 0.24957 0.25039 Eigenvalues --- 0.25144 0.25751 0.25880 0.26662 0.27255 Eigenvalues --- 0.27603 0.28684 0.28763 0.29690 0.31481 Eigenvalues --- 0.31937 0.32654 0.33560 0.34548 0.34586 Eigenvalues --- 0.34678 0.34747 0.34922 0.35029 0.35215 Eigenvalues --- 0.35501 0.35516 0.35548 0.35598 0.35625 Eigenvalues --- 0.35692 0.35729 0.35746 0.35927 0.36179 Eigenvalues --- 0.36274 0.40671 0.42229 0.42420 0.42837 Eigenvalues --- 0.43220 0.44140 0.44964 0.46019 0.46152 Eigenvalues --- 0.47070 0.47181 0.47669 0.47824 0.48083 Eigenvalues --- 0.48445 0.49343 0.49591 0.50532 0.52160 Eigenvalues --- 0.52939 0.53437 0.55059 0.56180 0.61368 Eigenvalues --- 0.64474 0.65989 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.29728939D-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: 0.01864 0.98136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 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1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 -0.00000 0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 0.00000 0.00000 -0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 -0.00000 0.00000 0.00000 3.13124 D5 -2.79978 0.00000 -0.00000 0.00001 0.00001 -2.79977 D6 -0.71853 -0.00000 -0.00000 0.00001 0.00001 -0.71852 D7 1.40387 -0.00000 -0.00000 0.00001 0.00001 1.40388 D8 3.11044 0.00000 0.00000 -0.00000 0.00000 3.11045 D9 0.00171 -0.00000 -0.00000 0.00000 -0.00000 0.00171 D10 -0.99011 0.00000 0.00001 -0.00001 -0.00000 -0.99011 D11 1.09650 0.00000 0.00001 -0.00001 -0.00000 1.09650 D12 -3.12426 0.00000 0.00001 -0.00001 -0.00000 -3.12426 D13 2.11074 0.00000 0.00002 -0.00001 0.00000 2.11074 D14 -2.08583 0.00000 0.00002 -0.00001 0.00000 -2.08583 D15 -0.02341 0.00000 0.00002 -0.00001 0.00000 -0.02340 D16 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 -0.00000 -0.00001 0.00000 -0.00000 -3.11066 D19 0.03583 0.00000 -0.00001 0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 -0.00001 0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 -0.00001 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 0.00000 0.00339 D25 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D43 1.14113 -0.00000 -0.00000 -0.00000 -0.00000 1.14112 D44 -0.96059 -0.00000 -0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 0.00000 -0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 0.00000 -0.00000 -0.00000 -0.00000 -3.03278 D47 1.14869 0.00000 -0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 0.00000 -0.00000 -0.00000 -0.00001 0.06541 D50 1.14233 0.00000 0.00000 -0.00000 -0.00000 1.14232 D51 -1.99211 -0.00000 -0.00000 -0.00001 -0.00001 -1.99211 D52 -0.97506 0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 0.00000 -0.00000 -0.00000 -0.00001 2.17368 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 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D79 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D83 3.13223 0.00000 0.00000 -0.00000 0.00000 3.13223 D84 -0.00856 0.00000 -0.00000 0.00000 0.00000 -0.00856 D85 0.00260 -0.00000 -0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 0.00001 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02257 -0.00000 -0.00001 -0.00001 -0.00002 -3.02259 D90 0.11998 -0.00000 -0.00001 -0.00001 -0.00002 0.11996 D91 0.12573 -0.00000 -0.00001 -0.00002 -0.00002 0.12570 D92 -3.01491 0.00000 -0.00001 -0.00002 -0.00002 -3.01494 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 0.00000 0.00000 -0.00000 -0.00000 0.01527 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 -0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 -0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 -0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.357048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759733 2.566669 2 9 0 -3.543450 -1.055030 1.754642 3 9 0 -7.013400 -1.082263 -1.381427 4 8 0 -0.862328 0.244494 -1.287200 5 7 0 -2.099037 2.037833 0.691496 6 7 0 1.536902 -1.035404 0.247053 7 7 0 -1.809548 2.731382 -0.433498 8 7 0 -3.459871 3.749810 0.707989 9 7 0 8.612178 1.017402 -1.643678 10 6 0 -1.548992 -0.227369 -0.153778 11 6 0 -0.892896 -1.582418 0.254272 12 6 0 -1.400896 0.801088 0.990630 13 6 0 -3.031318 -0.457725 -0.478490 14 6 0 -0.803447 -2.536934 -0.940208 15 6 0 0.470513 -1.411098 0.874471 16 6 0 -3.957857 -0.859292 0.478590 17 6 0 -3.517288 -0.278514 -1.772414 18 6 0 2.641101 -0.991994 1.073312 19 6 0 -5.295855 -1.076216 0.211059 20 6 0 -4.853210 -0.484072 -2.093827 21 6 0 -3.086844 2.660099 1.352027 22 6 0 2.395871 -1.350538 2.367409 23 6 0 -5.720535 -0.879305 -1.091561 24 6 0 3.935185 -0.570501 0.506052 25 6 0 -2.652986 3.745248 -0.378268 26 6 0 5.119439 -0.637620 1.247371 27 6 0 3.985962 -0.089393 -0.805815 28 6 0 6.322555 -0.229851 0.699570 29 6 0 5.185196 0.320006 -1.363239 30 6 0 6.361204 0.252929 -0.611915 31 6 0 7.606805 0.675998 -1.183762 32 1 0 -1.543579 -2.021494 1.015026 33 1 0 -0.341161 1.025309 1.121064 34 1 0 -1.805805 0.414219 1.924130 35 1 0 -0.140026 -2.123272 -1.698985 36 1 0 -1.788610 -2.697624 -1.382190 37 1 0 -0.408841 -3.503368 -0.619116 38 1 0 -1.035532 1.201931 -1.363718 39 1 0 -2.814118 0.022713 -2.538472 40 1 0 -5.978577 -1.386739 0.991335 41 1 0 -5.223737 -0.343231 -3.101758 42 1 0 -3.491624 2.291168 2.283620 43 1 0 3.081608 -1.391250 3.199719 44 1 0 -2.680970 4.504542 -1.146535 45 1 0 5.108598 -1.019329 2.261956 46 1 0 3.068367 -0.041346 -1.378744 47 1 0 7.236039 -0.286052 1.280168 48 1 0 5.216749 0.693625 -2.380249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726764 4.677202 0.000000 4 O 4.629860 4.257932 6.293238 0.000000 5 N 5.098627 3.575250 6.179237 2.942915 0.000000 6 N 2.557510 5.299358 8.704126 3.122240 4.781461 7 N 5.972402 4.704390 6.520931 2.794753 1.352932 8 N 7.172576 4.918227 6.351548 4.797421 2.187009 9 N 9.349651 12.790733 15.768198 9.512662 11.010197 10 C 3.871293 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091065 6.355016 2.390540 3.840854 12 C 3.691029 2.935886 6.377607 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118966 6.393298 2.803608 5.026878 15 C 1.748576 4.124729 7.823437 3.031547 4.304787 16 C 5.218961 1.355860 3.584093 3.730771 3.448749 17 C 6.256459 3.611619 3.608557 2.749142 3.667118 18 C 2.536731 6.222287 9.962092 4.401697 5.638664 19 C 6.514873 2.335384 2.342224 4.862634 4.488626 20 C 7.391060 4.105140 2.351971 4.136254 4.658701 21 C 5.970965 3.764674 6.074117 4.212972 1.341372 22 C 1.717605 5.978156 10.132133 5.149385 5.873154 23 C 7.476092 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597614 11.121870 5.186146 6.576445 25 C 7.105458 5.327748 6.582128 4.035826 2.089622 26 C 4.709789 8.687762 12.422321 6.556197 7.718383 27 C 4.970125 8.011270 11.059073 4.883558 6.617722 28 C 6.082374 9.956513 13.524232 7.469592 8.721563 29 C 6.287467 9.370228 12.278942 6.048473 7.760986 30 C 6.764312 10.267109 13.463095 7.255033 8.744166 31 C 8.194885 11.660140 14.726878 8.480749 9.978705 32 H 2.772960 2.341062 6.045170 3.301371 4.109907 33 H 3.318796 3.870903 7.431225 2.584768 2.073611 34 H 3.408567 2.281848 6.347063 3.351358 2.059489 35 H 4.370562 4.965076 6.959010 2.509503 5.183330 36 H 4.781766 3.951873 5.468805 3.085948 5.178908 37 H 3.809009 4.631940 7.075526 3.833857 5.939644 38 H 5.231702 4.594311 6.399435 0.975981 2.460422 39 H 6.470621 4.486010 4.493740 2.329024 3.873595 40 H 6.910539 2.573424 2.606447 5.833408 5.183476 41 H 8.348633 5.187932 2.590097 4.760244 5.460951 42 H 5.864614 3.388147 6.100452 4.883935 2.130337 43 H 2.453821 6.789160 11.090156 6.193766 6.699916 44 H 8.045480 6.330050 7.073720 4.634139 3.130760 45 H 4.441693 8.666983 12.657845 7.060150 7.985148 46 H 4.893056 7.386596 10.135361 3.942138 5.942301 47 H 6.784520 10.817293 14.517732 8.512133 9.637977 48 H 7.108816 9.843588 12.398709 6.192871 8.047561 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933865 2.250279 0.000000 9 N 7.605814 10.630834 12.598839 0.000000 10 C 3.215017 2.983344 4.495782 10.344982 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543483 2.433345 3.607524 10.356062 1.545744 13 C 4.661412 3.415429 4.392579 11.794264 1.534859 14 C 3.023478 5.387407 7.021132 10.088715 2.551157 15 C 1.293053 4.906078 6.489268 8.861455 2.556738 16 C 5.502454 4.282531 4.641598 12.885331 2.569405 17 C 5.495086 3.710600 4.731077 12.199177 2.548880 18 C 1.379797 5.995187 7.735633 6.861011 4.432525 19 C 6.832974 5.202652 5.187322 14.186496 3.859096 20 C 6.827681 4.728607 5.264725 13.556317 3.840253 21 C 6.021357 2.196512 1.319623 12.187691 3.601375 22 C 2.309339 6.495591 7.940840 7.767782 4.814544 23 C 7.381508 5.363388 5.456894 14.468206 4.325069 24 C 2.456619 6.692320 8.566955 5.386746 5.534376 25 C 6.387552 1.319986 1.353158 11.659602 4.129272 26 C 3.740780 7.885832 9.651168 4.826644 6.826383 27 C 2.828668 6.456263 8.513021 4.829998 5.574936 28 C 4.874028 8.728335 10.560948 3.505542 7.917668 29 C 4.211914 7.456915 9.528416 3.508449 6.863797 30 C 5.066706 8.540243 10.508275 2.591493 7.937996 31 C 6.466826 9.667223 11.640376 1.157089 9.257730 32 H 3.324382 4.975820 6.088875 10.928997 2.141264 33 H 2.921909 2.735600 4.161718 9.370493 2.157146 34 H 4.010946 3.305702 3.916772 11.028484 2.189815 35 H 2.789733 5.287384 7.162960 9.298815 2.822641 36 H 4.059118 5.511312 6.980786 11.047451 2.769219 37 H 3.259910 6.392851 7.979886 10.142282 3.499808 38 H 3.770632 1.950290 4.081798 9.653535 1.941777 39 H 5.273532 3.574488 4.984752 11.504360 2.711061 40 H 7.560412 6.030744 5.727853 15.020430 4.719814 41 H 7.576271 5.313148 5.863308 13.978908 4.712511 42 H 6.363942 3.225817 2.147385 12.788595 4.007213 43 H 3.351265 7.356614 8.685054 7.736104 5.834640 44 H 7.100953 2.100451 2.148386 11.829729 4.965674 45 H 4.100866 8.318296 9.928654 5.628261 7.126464 46 H 2.444740 5.689953 7.832318 5.650219 4.780707 47 H 5.840292 9.688353 11.446312 3.484483 8.901484 48 H 4.840820 7.570412 9.703670 3.489457 7.181968 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902240 3.082159 0.000000 15 C 1.507608 2.899902 3.873273 2.486674 0.000000 16 C 3.157089 3.091455 1.391306 3.844187 4.480142 17 C 3.563012 3.644046 1.393744 3.627390 4.918466 18 C 3.675400 4.422637 5.905071 4.278553 2.219603 19 C 4.432172 4.393484 2.446658 4.862185 5.814057 20 C 4.733288 4.804580 2.435015 4.684619 6.165404 21 C 4.900757 2.535537 3.615896 6.121879 5.427475 22 C 3.916006 4.576074 6.192789 4.752211 2.437116 23 C 5.060803 5.081193 2.790246 5.191184 6.517451 24 C 4.939407 5.530808 7.036634 5.330400 3.584172 25 C 5.646419 3.479898 4.221157 6.572852 6.157394 26 C 6.166609 6.682108 8.333415 6.593442 4.727561 27 C 5.211158 5.747905 7.034560 5.380238 4.114444 28 C 7.354622 7.797387 9.430519 7.667556 5.972631 29 C 6.571055 7.010616 8.300527 6.648677 5.498391 30 C 7.532646 7.944735 9.420313 7.695670 6.299093 31 C 8.911414 9.267270 10.721586 9.006364 7.714853 32 H 1.093124 2.826291 2.624753 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141513 2.579864 34 H 2.758331 1.088596 2.834564 4.233021 3.100837 35 H 2.162071 4.168417 3.552917 1.089489 2.739092 36 H 2.173475 4.245183 2.716274 1.091656 3.442573 37 H 2.164986 4.701468 4.021579 1.092157 2.716922 38 H 3.223482 2.416013 2.742490 3.769925 3.755739 39 H 3.750595 3.880416 2.126387 3.626161 4.949020 40 H 5.142538 5.073633 3.421957 5.642320 6.450195 41 H 5.617357 5.715874 3.420722 5.387355 7.026750 42 H 5.086876 2.874596 3.923971 6.397651 5.602767 43 H 4.950645 5.457038 7.195037 5.791826 3.496425 44 H 6.496965 4.463365 5.019275 7.290408 7.000793 45 H 6.353409 6.877769 8.607188 6.892697 4.856998 46 H 4.553378 5.128152 6.179805 4.627226 3.701627 47 H 8.295337 8.709899 10.418299 8.638858 6.870419 48 H 7.031987 7.427489 8.542418 6.982335 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627031 6.821507 0.000000 19 C 1.381618 2.780970 7.984099 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729298 4.310784 6.798883 4.487938 4.987963 22 C 6.646714 7.297453 1.365057 7.992981 8.555850 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898371 7.798463 1.474481 9.249588 9.165301 25 C 4.861963 4.345265 7.250924 5.529790 5.066684 26 C 9.112489 9.156479 2.509589 10.475908 10.518599 27 C 8.083730 7.567618 2.480818 9.389355 8.941237 28 C 10.302033 10.145717 3.778048 11.659434 11.522388 29 C 9.400983 8.732633 3.759061 10.690195 10.097024 30 C 10.435959 9.960612 4.269542 11.761417 11.335886 31 C 11.783969 11.180476 5.703928 13.095587 12.546950 32 H 2.732621 3.834492 4.309850 3.952150 4.793985 33 H 4.128557 4.489984 3.600788 5.458343 5.742155 34 H 2.888380 4.132008 4.740918 4.163707 5.122264 35 H 4.573326 3.848951 4.086574 5.597067 5.005695 36 H 3.398176 2.998782 5.344249 4.179495 3.846819 37 H 4.559781 4.625173 4.298076 5.519344 5.571655 38 H 4.022775 2.918538 4.926464 5.081361 4.236784 39 H 3.344956 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660724 4.801598 7.060758 4.346267 5.358910 43 H 7.565817 8.337009 2.207954 8.900181 9.581542 44 H 5.748233 4.895792 7.966433 6.310748 5.522885 45 H 9.241570 9.551485 2.739008 10.604813 10.885632 46 H 7.313449 6.601672 2.664370 8.576633 7.966099 47 H 11.237189 11.178209 4.653450 12.602210 12.552808 48 H 9.734367 8.808968 4.626268 10.970964 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868506 0.000000 23 C 5.043296 8.835303 0.000000 24 C 7.775689 2.538228 9.791867 0.000000 25 C 2.087989 7.680933 5.595100 7.925384 0.000000 26 C 8.844715 3.029944 11.092071 1.398755 9.069885 27 C 7.889270 3.766727 9.742777 1.398227 7.678731 28 C 9.864800 4.410950 12.192865 2.419302 9.875397 29 C 9.015284 4.948615 10.974840 2.418631 8.610432 30 C 9.945709 5.212614 12.144152 2.795255 9.669876 31 C 11.167856 6.623557 13.418102 4.229659 10.739293 32 H 4.940906 4.218813 4.815523 5.690456 6.035509 33 H 3.203850 3.832671 6.120534 4.605647 3.871770 34 H 2.648082 4.578749 5.108102 5.994964 4.136968 35 H 6.393203 4.854220 5.749652 4.886781 6.519110 36 H 6.153580 5.777890 4.341749 6.391552 6.577660 37 H 7.003244 4.628220 5.943316 5.360810 7.591879 38 H 3.702621 5.675467 5.133700 5.598712 3.171078 39 H 4.708096 7.286802 3.369637 7.427929 4.306938 40 H 4.986894 8.486829 2.159289 9.959138 6.266790 41 H 5.781219 9.433180 2.138943 9.846512 5.544531 42 H 1.080659 6.923267 5.139240 8.155145 3.146953 43 H 7.607706 1.079181 9.805860 2.942460 8.489474 44 H 3.132014 8.509059 6.182862 8.500624 1.080530 45 H 9.029476 2.734906 11.337364 2.159061 9.482308 46 H 7.255448 4.024910 8.833428 2.140989 6.933479 47 H 10.735309 5.073702 13.185213 3.402323 10.807155 48 H 9.313783 5.888652 11.124703 3.401640 8.674852 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133865 8.073757 7.511003 8.384839 33 H 5.709591 4.866150 6.793982 6.099986 6.965736 34 H 7.037285 6.422679 8.245278 7.725915 8.553220 35 H 6.208876 4.685957 7.148640 5.868587 7.006714 36 H 7.673288 6.362449 8.730098 7.598711 8.701640 37 H 6.500628 5.568157 7.600430 6.816535 7.742308 38 H 6.934363 5.214804 7.774869 6.282932 7.495166 39 H 8.815326 7.018245 9.696777 8.090647 9.378228 40 H 11.126216 10.208080 12.358857 11.536326 12.551060 41 H 11.224209 9.494964 12.156471 10.573940 11.864467 42 H 9.154344 8.433622 10.255869 9.616250 10.469802 43 H 2.921023 4.307783 4.254801 5.307925 5.290334 44 H 9.644636 8.103599 10.338570 8.912568 10.006145 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282777 3.277203 0.000000 34 H 9.915884 2.613031 1.778631 0.000000 35 H 8.253166 3.057151 4.231630 4.726589 0.000000 36 H 9.984714 2.502766 4.713981 4.540442 1.774279 37 H 9.057401 2.480726 4.851981 4.875151 1.772862 38 H 8.660195 4.038193 2.586017 3.467528 3.459958 39 H 10.528896 4.291899 4.529119 4.591818 3.529981 40 H 13.912172 4.480255 6.133128 4.639567 6.470624 41 H 13.013083 5.771312 6.598839 6.124993 5.566007 42 H 11.739107 4.899312 3.588782 2.548363 6.825074 43 H 6.630673 5.153877 4.677169 5.364108 5.908644 44 H 10.977133 6.968152 4.766736 5.188992 7.119657 45 H 4.581282 6.841829 5.931446 7.069524 6.667518 46 H 4.598915 5.560680 4.360238 5.905427 3.838067 47 H 2.670947 8.953420 7.691484 9.091755 8.164377 48 H 2.672875 8.037524 6.577201 8.241482 6.090490 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971649 4.804894 0.000000 39 H 3.128720 4.680014 2.435974 0.000000 40 H 4.990778 6.172166 6.056499 4.945695 0.000000 41 H 4.505572 6.271618 4.790550 2.501493 4.290932 42 H 6.420784 7.176773 4.530110 5.371915 4.624060 43 H 6.813188 5.588182 6.670861 8.347797 9.325445 44 H 7.261062 8.340705 3.696197 4.694891 7.081800 45 H 7.979220 6.701729 7.471937 9.321985 11.165793 46 H 5.535887 4.965240 4.288117 5.996057 9.448521 47 H 9.713295 8.508971 8.810397 10.755603 13.263521 48 H 7.846766 7.236270 6.354740 8.060396 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240398 0.000000 43 H 10.477868 7.589915 0.000000 44 H 5.812870 4.161989 9.319742 0.000000 45 H 11.661204 9.215404 2.264159 10.139445 0.000000 46 H 8.474603 7.866830 4.773337 7.333068 4.286455 47 H 13.207973 11.078435 4.708018 11.277665 2.455118 48 H 10.516625 10.006976 6.327842 8.855456 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987125300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2426 777. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 -0.000000969 -0.000000665 2 9 0.000000084 -0.000000832 -0.000000239 3 9 0.000000023 0.000000212 -0.000000049 4 8 0.000000022 0.000000398 0.000000206 5 7 0.000000038 -0.000000371 0.000000909 6 7 0.000000178 -0.000000104 -0.000000533 7 7 -0.000000039 0.000000120 0.000001243 8 7 -0.000000024 -0.000000286 0.000001733 9 7 -0.000000027 0.000001083 0.000000003 10 6 -0.000000086 -0.000000061 -0.000000020 11 6 -0.000000012 -0.000000163 -0.000000574 12 6 -0.000000049 -0.000000446 0.000000511 13 6 -0.000000021 0.000000094 -0.000000082 14 6 0.000000086 0.000000373 -0.000000929 15 6 0.000000042 -0.000000316 -0.000000447 16 6 -0.000000049 -0.000000421 -0.000000090 17 6 -0.000000020 0.000000489 0.000000161 18 6 -0.000000018 -0.000000286 -0.000000507 19 6 0.000000240 -0.000000318 -0.000000012 20 6 -0.000000073 0.000000583 0.000000088 21 6 -0.000000131 -0.000000800 0.000001216 22 6 0.000000215 -0.000000831 -0.000000559 23 6 -0.000000106 0.000000170 -0.000000195 24 6 0.000000025 -0.000000027 -0.000000385 25 6 -0.000000450 -0.000000040 0.000001492 26 6 0.000000113 -0.000000280 -0.000000355 27 6 -0.000000021 0.000000490 -0.000000241 28 6 0.000000126 -0.000000010 -0.000000268 29 6 -0.000000114 0.000000778 -0.000000092 30 6 -0.000000028 0.000000556 -0.000000200 31 6 -0.000000248 0.000000737 0.000000051 32 1 0.000000142 -0.000000482 -0.000000751 33 1 -0.000000012 -0.000000443 0.000000462 34 1 0.000000092 -0.000000816 0.000000265 35 1 0.000000036 0.000000646 -0.000000793 36 1 0.000000095 0.000000461 -0.000000895 37 1 0.000000134 0.000000253 -0.000001300 38 1 -0.000000172 0.000000461 0.000000522 39 1 -0.000000128 0.000000824 0.000000166 40 1 0.000000068 -0.000000667 -0.000000244 41 1 -0.000000135 0.000000958 0.000000123 42 1 0.000000027 -0.000001036 0.000001066 43 1 0.000000178 -0.000001081 -0.000000645 44 1 -0.000000231 0.000000306 0.000001887 45 1 0.000000140 -0.000000618 -0.000000634 46 1 -0.000000039 0.000000696 -0.000000079 47 1 0.000000062 -0.000000161 -0.000000407 48 1 -0.000000150 0.000001179 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000037 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 9.55D-12 DEPred=-1.36D-12 R=-7.04D+00 Trust test=-7.04D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 -1 0 Eigenvalues --- 0.00112 0.00291 0.00322 0.00479 0.00507 Eigenvalues --- 0.00778 0.00987 0.01186 0.01513 0.01541 Eigenvalues --- 0.01824 0.01867 0.01943 0.02099 0.02122 Eigenvalues --- 0.02173 0.02183 0.02190 0.02211 0.02224 Eigenvalues --- 0.02227 0.02232 0.02237 0.02255 0.02268 Eigenvalues --- 0.02278 0.02303 0.02312 0.02326 0.02407 Eigenvalues --- 0.02507 0.02538 0.02611 0.02919 0.03905 Eigenvalues --- 0.04795 0.04891 0.05384 0.05489 0.05604 Eigenvalues --- 0.05683 0.05881 0.05954 0.06396 0.06540 Eigenvalues --- 0.07151 0.08255 0.08436 0.09433 0.12422 Eigenvalues --- 0.14621 0.15123 0.15840 0.15937 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16004 0.16013 Eigenvalues --- 0.16042 0.16088 0.16106 0.16622 0.17050 Eigenvalues --- 0.17867 0.18981 0.20490 0.21996 0.22302 Eigenvalues --- 0.22821 0.23037 0.23440 0.24094 0.24111 Eigenvalues --- 0.24243 0.24667 0.24854 0.25001 0.25046 Eigenvalues --- 0.25158 0.25761 0.26010 0.26652 0.27313 Eigenvalues --- 0.27544 0.28722 0.28779 0.29658 0.31525 Eigenvalues --- 0.31956 0.32778 0.33546 0.34561 0.34625 Eigenvalues --- 0.34705 0.34743 0.34940 0.35068 0.35215 Eigenvalues --- 0.35500 0.35516 0.35563 0.35611 0.35626 Eigenvalues --- 0.35696 0.35727 0.35752 0.35933 0.36178 Eigenvalues --- 0.36288 0.40533 0.42174 0.42523 0.42853 Eigenvalues --- 0.43234 0.44184 0.45063 0.46059 0.46219 Eigenvalues --- 0.47084 0.47201 0.47706 0.47942 0.48088 Eigenvalues --- 0.48452 0.49308 0.49668 0.50578 0.52262 Eigenvalues --- 0.53015 0.53404 0.55096 0.56219 0.61362 Eigenvalues --- 0.64639 0.66122 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.87331281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75610 0.24390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 -0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 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0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 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 0.000030 0.000004 NO Predicted change in Energy=-6.666457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759759 2.566658 2 9 0 -3.543440 -1.055007 1.754653 3 9 0 -7.013417 -1.082241 -1.381386 4 8 0 -0.862334 0.244469 -1.287223 5 7 0 -2.099011 2.037829 0.691475 6 7 0 1.536898 -1.035422 0.247046 7 7 0 -1.809542 2.731362 -0.433534 8 7 0 -3.459821 3.749825 0.707985 9 7 0 8.612164 1.017466 -1.643638 10 6 0 -1.548991 -0.227383 -0.153792 11 6 0 -0.892901 -1.582434 0.254259 12 6 0 -1.400875 0.801081 0.990608 13 6 0 -3.031322 -0.457730 -0.478490 14 6 0 -0.803453 -2.536949 -0.940223 15 6 0 0.470508 -1.411119 0.874461 16 6 0 -3.957855 -0.859279 0.478602 17 6 0 -3.517300 -0.278530 -1.772412 18 6 0 2.641094 -0.992010 1.073308 19 6 0 -5.295858 -1.076193 0.211085 20 6 0 -4.853227 -0.484079 -2.093811 21 6 0 -3.086792 2.660115 1.352025 22 6 0 2.395861 -1.350558 2.367404 23 6 0 -5.720547 -0.879293 -1.091533 24 6 0 3.935178 -0.570506 0.506055 25 6 0 -2.652968 3.745238 -0.378294 26 6 0 5.119431 -0.637637 1.247373 27 6 0 3.985953 -0.089371 -0.805802 28 6 0 6.322546 -0.229851 0.699581 29 6 0 5.185185 0.320045 -1.363217 30 6 0 6.361193 0.252957 -0.611893 31 6 0 7.606792 0.676045 -1.183730 32 1 0 -1.543587 -2.021509 1.015010 33 1 0 -0.341137 1.025294 1.121028 34 1 0 -1.805776 0.414221 1.924116 35 1 0 -0.140027 -2.123290 -1.698996 36 1 0 -1.788614 -2.697633 -1.382208 37 1 0 -0.408853 -3.503385 -0.619130 38 1 0 -1.035540 1.201904 -1.363751 39 1 0 -2.814134 0.022683 -2.538479 40 1 0 -5.978577 -1.386701 0.991370 41 1 0 -5.223761 -0.343245 -3.101740 42 1 0 -3.491551 2.291201 2.283634 43 1 0 3.081596 -1.391266 3.199717 44 1 0 -2.680962 4.504523 -1.146570 45 1 0 5.108592 -1.019368 2.261950 46 1 0 3.068357 -0.041314 -1.378730 47 1 0 7.236030 -0.286061 1.280178 48 1 0 5.216737 0.693687 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415986 0.000000 3 F 8.726752 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098628 3.575243 6.179238 2.942917 0.000000 6 N 2.557510 5.299349 8.704130 3.122246 4.781446 7 N 5.972413 4.704377 6.520913 2.794750 1.352932 8 N 7.172571 4.918223 6.351565 4.797428 2.187009 9 N 9.349650 12.790709 15.768206 9.512658 11.010139 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355017 2.390539 3.840855 12 C 3.691030 2.935884 6.377608 2.405901 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909611 14 C 3.909401 4.118985 6.393313 2.803598 5.026878 15 C 1.748576 4.124722 7.823435 3.031553 4.304782 16 C 5.218950 1.355860 3.584093 3.730771 3.448746 17 C 6.256455 3.611618 3.608557 2.749142 3.667124 18 C 2.536731 6.222271 9.962090 4.401703 5.638644 19 C 6.514860 2.335384 2.342224 4.862634 4.488623 20 C 7.391053 4.105140 2.351971 4.136254 4.658707 21 C 5.970956 3.764674 6.074138 4.212979 1.341372 22 C 1.717605 5.978137 10.132124 5.149393 5.873141 23 C 7.476081 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597596 11.121872 5.186149 6.576414 25 C 7.105464 5.327735 6.582117 4.035828 2.089622 26 C 4.709789 8.687743 12.422321 6.556203 7.718358 27 C 4.970124 8.011251 11.059079 4.883554 6.617673 28 C 6.082373 9.956492 13.524233 7.469596 8.721528 29 C 6.287467 9.370207 12.278950 6.048468 7.760931 30 C 6.764311 10.267087 13.463100 7.255032 8.744117 31 C 8.194884 11.660117 14.726885 8.480747 9.978650 32 H 2.772961 2.341070 6.045162 3.301369 4.109914 33 H 3.318807 3.870902 7.431225 2.584765 2.073611 34 H 3.408558 2.281847 6.347067 3.351358 2.059488 35 H 4.370560 4.965092 6.959033 2.509494 5.183327 36 H 4.781766 3.951902 5.468825 3.085933 5.178910 37 H 3.809008 4.631958 7.075538 3.833850 5.939644 38 H 5.231718 4.594307 6.399425 0.975981 2.460425 39 H 6.470621 4.486010 4.493740 2.329024 3.873605 40 H 6.910524 2.573424 2.606446 5.833408 5.183471 41 H 8.348627 5.187932 2.590097 4.760245 5.460958 42 H 5.864596 3.388159 6.100493 4.883945 2.130337 43 H 2.453821 6.789137 11.090143 6.193774 6.699900 44 H 8.045490 6.330035 7.073700 4.634140 3.130760 45 H 4.441693 8.666964 12.657841 7.060160 7.985135 46 H 4.893055 7.386578 10.135369 3.942129 5.942245 47 H 6.784520 10.817272 14.517732 8.512138 9.637947 48 H 7.108815 9.843567 12.398720 6.192862 8.047496 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933849 2.250279 0.000000 9 N 7.605815 10.630792 12.598760 0.000000 10 C 3.215014 2.983339 4.495788 10.344968 0.000000 11 C 2.490622 4.463421 5.935313 10.035325 1.559848 12 C 3.543465 2.433346 3.607524 10.356014 1.545745 13 C 4.661412 3.415418 4.392591 11.794258 1.534859 14 C 3.023480 5.387398 7.021140 10.088731 2.551156 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502451 4.282516 4.641604 12.885319 2.569405 17 C 5.495091 3.710591 4.731100 12.199184 2.548880 18 C 1.379797 5.995184 7.735608 6.861010 4.432521 19 C 6.832972 5.202635 5.187330 14.186489 3.859096 20 C 6.827686 4.728594 5.264749 13.556329 3.840253 21 C 6.021336 2.196512 1.319623 12.187611 3.601383 22 C 2.309339 6.495594 7.940819 7.767780 4.814542 23 C 7.381510 5.363372 5.456911 14.468211 4.325069 24 C 2.456619 6.692306 8.566916 5.386746 5.534369 25 C 6.387546 1.319986 1.353158 11.659546 4.129271 26 C 3.740779 7.885827 9.651131 4.826644 6.826378 27 C 2.828670 6.456228 8.512963 4.829998 5.574924 28 C 4.874029 8.728320 10.560900 3.505542 7.917660 29 C 4.211916 7.456873 9.528347 3.508449 6.863783 30 C 5.066707 8.540211 10.508211 2.591493 7.937985 31 C 6.466827 9.667185 11.640303 1.157089 9.257717 32 H 3.324383 4.975821 6.088884 10.929000 2.141265 33 H 2.921885 2.735606 4.161714 9.370434 2.157146 34 H 4.010923 3.305702 3.916771 11.028429 2.189816 35 H 2.789734 5.287373 7.162965 9.298831 2.822641 36 H 4.059119 5.511298 6.980799 11.047465 2.769217 37 H 3.259916 6.392844 7.979893 10.142310 3.499807 38 H 3.770641 1.950288 4.081805 9.653525 1.941776 39 H 5.273540 3.574485 4.984779 11.504374 2.711061 40 H 7.560409 6.030725 5.727856 15.020419 4.719814 41 H 7.576278 5.313138 5.863336 13.978928 4.712511 42 H 6.363915 3.225817 2.147385 12.788502 4.007224 43 H 3.351265 7.356616 8.685027 7.736101 5.834636 44 H 7.100951 2.100451 2.148387 11.829680 4.965672 45 H 4.100864 8.318303 9.928631 5.628261 7.126462 46 H 2.444743 5.689906 7.832256 5.650220 4.780691 47 H 5.840291 9.688344 11.446266 3.484483 8.901478 48 H 4.840822 7.570356 9.703589 3.489457 7.181952 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082166 0.000000 15 C 1.507609 2.899895 3.873272 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844203 4.480138 17 C 3.563009 3.644049 1.393744 3.627391 4.918466 18 C 3.675400 4.422616 5.905068 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862203 5.814053 20 C 4.733286 4.804582 2.435015 4.684625 6.165403 21 C 4.900763 2.535537 3.615912 6.121888 5.427467 22 C 3.916007 4.576060 6.192784 4.752213 2.437116 23 C 5.060804 5.081194 2.790246 5.191198 6.517449 24 C 4.939408 5.530778 7.036630 5.330407 3.584172 25 C 5.646419 3.479898 4.221153 6.572849 6.157395 26 C 6.166609 6.682083 8.333411 6.593445 4.727561 27 C 5.211160 5.747862 7.034555 5.380253 4.114445 28 C 7.354622 7.797355 9.430515 7.667562 5.972631 29 C 6.571057 7.010569 8.300521 6.648693 5.498392 30 C 7.532647 7.944694 9.420308 7.695683 6.299093 31 C 8.911416 9.267225 10.721580 9.006378 7.714853 32 H 1.093124 2.826300 2.624748 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141506 2.579859 34 H 2.758332 1.088596 2.834568 4.233024 3.100824 35 H 2.162070 4.168411 3.552929 1.089489 2.739091 36 H 2.173475 4.245185 2.716283 1.091656 3.442573 37 H 2.164986 4.701467 4.021584 1.092157 2.716923 38 H 3.223483 2.416016 2.742484 3.769916 3.755750 39 H 3.750589 3.880420 2.126387 3.626152 4.949022 40 H 5.142542 5.073632 3.421957 5.642342 6.450190 41 H 5.617354 5.715877 3.420722 5.387358 7.026751 42 H 5.086885 2.874596 3.923998 6.397668 5.602754 43 H 4.950646 5.457022 7.195030 5.791829 3.496425 44 H 6.496963 4.463366 5.019267 7.290401 7.000796 45 H 6.353407 6.877754 8.607185 6.892694 4.856997 46 H 4.553381 5.128102 6.179799 4.627245 3.701629 47 H 8.295337 8.709871 10.418296 8.638863 6.870419 48 H 7.031990 7.427436 8.542412 6.982356 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627022 6.821510 0.000000 19 C 1.381618 2.780970 7.984091 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729310 4.310809 6.798851 4.487952 4.987989 22 C 6.646702 7.297452 1.365057 7.992968 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898362 7.798467 1.474481 9.249581 9.165306 25 C 4.861952 4.345266 7.250914 5.529777 5.066682 26 C 9.112479 9.156484 2.509589 10.475900 10.518603 27 C 8.083721 7.567624 2.480818 9.389350 8.941246 28 C 10.302022 10.145723 3.778048 11.659426 11.522394 29 C 9.400973 8.732639 3.759061 10.690190 10.097034 30 C 10.435948 9.960618 4.269542 11.761410 11.335896 31 C 11.783957 11.180483 5.703928 13.095580 12.546961 32 H 2.732619 3.834481 4.309851 3.952146 4.793974 33 H 4.128557 4.489985 3.600763 5.458343 5.742156 34 H 2.888383 4.132013 4.740887 4.163709 5.122269 35 H 4.573344 3.848962 4.086575 5.597090 5.005712 36 H 3.398201 2.998779 5.344251 4.179522 3.846824 37 H 4.559796 4.625170 4.298084 5.519360 5.571657 38 H 4.022769 2.918531 4.926474 5.081353 4.236775 39 H 3.344957 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832448 2.164096 8.927926 3.393704 1.083075 42 H 3.660751 4.801633 7.060715 4.346300 5.358952 43 H 7.565801 8.337006 2.207954 8.900164 9.581537 44 H 5.748218 4.895787 7.966430 6.310729 5.522875 45 H 9.241559 9.551488 2.739008 10.604803 10.885634 46 H 7.313441 6.601678 2.664370 8.576630 7.966109 47 H 11.237178 11.178214 4.653450 12.602201 12.552814 48 H 9.734357 8.808975 4.626269 10.970961 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868478 0.000000 23 C 5.043318 8.835295 0.000000 24 C 7.775644 2.538227 9.791867 0.000000 25 C 2.087990 7.680929 5.595091 7.925363 0.000000 26 C 8.844672 3.029944 11.092070 1.398755 9.069872 27 C 7.889209 3.766726 9.742780 1.398227 7.678689 28 C 9.864747 4.410949 12.192865 2.419302 9.875373 29 C 9.015213 4.948614 10.974845 2.418631 8.610381 30 C 9.945643 5.212613 12.144155 2.795255 9.669834 31 C 11.167781 6.623555 13.418106 4.229659 10.739243 32 H 4.940917 4.218814 4.815515 5.690457 6.035511 33 H 3.203845 3.832661 6.120534 4.605609 3.871773 34 H 2.648081 4.578724 5.108106 5.994926 4.136968 35 H 6.393208 4.854220 5.749674 4.886786 6.519106 36 H 6.153597 5.777892 4.341768 6.391557 6.577654 37 H 7.003253 4.628226 5.943326 5.360823 7.591877 38 H 3.702628 5.675482 5.133690 5.598718 3.171079 39 H 4.708122 7.286805 3.369636 7.427938 4.306947 40 H 4.986904 8.486813 2.159289 9.959128 6.266774 41 H 5.781249 9.433179 2.138943 9.846522 5.544532 42 H 1.080659 6.923226 5.139281 8.155088 3.146953 43 H 7.607672 1.079181 9.805849 2.942459 8.489468 44 H 3.132015 8.509062 6.182845 8.500611 1.080530 45 H 9.029445 2.734906 11.337360 2.159061 9.482308 46 H 7.255385 4.024909 8.833433 2.140989 6.933427 47 H 10.735258 5.073702 13.185213 3.402323 10.807135 48 H 9.313704 5.888651 11.124710 3.401640 8.674786 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133867 8.073758 7.511006 8.384841 33 H 5.709563 4.866093 6.793944 6.099925 6.965684 34 H 7.037250 6.422631 8.245237 7.725863 8.553171 35 H 6.208877 4.685972 7.148645 5.868604 7.006726 36 H 7.673290 6.362461 8.730104 7.598725 8.701651 37 H 6.500637 5.568183 7.600444 6.816564 7.742331 38 H 6.934374 5.214795 7.774875 6.282921 7.495162 39 H 8.815337 7.018256 9.696789 8.090659 9.378240 40 H 11.126204 10.208073 12.358845 11.536318 12.551050 41 H 11.224219 9.494979 12.156484 10.573957 11.864483 42 H 9.154286 8.433553 10.255800 9.616170 10.469723 43 H 2.921023 4.307781 4.254800 5.307922 5.290331 44 H 9.644631 8.103564 10.338555 8.912523 10.006111 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282721 3.277215 0.000000 34 H 9.915831 2.613043 1.778631 0.000000 35 H 8.253180 3.057150 4.231615 4.726586 0.000000 36 H 9.984727 2.502766 4.713976 4.540452 1.774279 37 H 9.057427 2.480725 4.851977 4.875155 1.772862 38 H 8.660187 4.038193 2.586022 3.467531 3.459949 39 H 10.528909 4.291887 4.529121 4.591823 3.529983 40 H 13.912161 4.480254 6.133128 4.639569 6.470649 41 H 13.013102 5.771299 6.598840 6.124998 5.566022 42 H 11.739019 4.899330 3.588772 2.548361 6.825085 43 H 6.630670 5.153878 4.677158 5.364079 5.908646 44 H 10.977091 6.968152 4.766741 5.188991 7.119650 45 H 4.581282 6.841829 5.931432 7.069497 6.667513 46 H 4.598915 5.560683 4.360172 5.905377 3.838088 47 H 2.670947 8.953422 7.691452 9.091716 8.164380 48 H 2.672875 8.037527 6.577131 8.241425 6.090513 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971631 4.804888 0.000000 39 H 3.128701 4.680004 2.435969 0.000000 40 H 4.990811 6.172187 6.056491 4.945695 0.000000 41 H 4.505570 6.271617 4.790542 2.501493 4.290932 42 H 6.420814 7.176789 4.530118 5.371949 4.624089 43 H 6.813191 5.588190 6.670875 8.347800 9.325424 44 H 7.261051 8.340699 3.696197 4.694894 7.081777 45 H 7.979217 6.701728 7.471954 9.321994 11.165778 46 H 5.535903 4.965271 4.288099 5.996067 9.448516 47 H 9.713299 8.508982 8.810406 10.755615 13.263508 48 H 7.846785 7.236305 6.354719 8.060408 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240442 0.000000 43 H 10.477865 7.589864 0.000000 44 H 5.812862 4.161989 9.319743 0.000000 45 H 11.661210 9.215356 2.264162 10.139454 0.000000 46 H 8.474618 7.866762 4.773334 7.333022 4.286455 47 H 13.207985 11.078366 4.708018 11.277656 2.455119 48 H 10.516645 10.006891 6.327839 8.855394 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995722424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000000788 -0.000000598 2 9 0.000000141 -0.000000847 -0.000000269 3 9 0.000000008 0.000000206 -0.000000092 4 8 -0.000000034 0.000000460 0.000000150 5 7 -0.000000036 -0.000000329 0.000000904 6 7 -0.000000142 0.000000185 -0.000000553 7 7 -0.000000396 -0.000000145 0.000001161 8 7 -0.000000706 -0.000000621 0.000001436 9 7 -0.000000157 0.000000969 0.000000046 10 6 -0.000000001 0.000000102 0.000000134 11 6 0.000000125 -0.000000232 -0.000000480 12 6 0.000000012 -0.000000441 0.000000378 13 6 0.000000084 -0.000000035 0.000000199 14 6 0.000000070 0.000000303 -0.000000898 15 6 0.000000157 -0.000000449 -0.000000591 16 6 -0.000000051 -0.000000354 -0.000000158 17 6 -0.000000098 0.000000562 0.000000007 18 6 0.000000098 -0.000000341 -0.000000357 19 6 0.000000060 -0.000000331 -0.000000265 20 6 -0.000000163 0.000000577 0.000000023 21 6 0.000000165 -0.000000691 0.000001236 22 6 0.000000077 -0.000000951 -0.000000525 23 6 0.000000022 0.000000091 0.000000216 24 6 0.000000099 0.000000031 -0.000000277 25 6 0.000000336 0.000000300 0.000001843 26 6 0.000000210 -0.000000232 -0.000000398 27 6 -0.000000049 0.000000510 -0.000000266 28 6 0.000000037 0.000000071 -0.000000441 29 6 0.000000070 0.000000789 -0.000000100 30 6 -0.000000010 0.000000487 -0.000000063 31 6 -0.000000169 0.000000833 -0.000000002 32 1 0.000000178 -0.000000428 -0.000000680 33 1 -0.000000009 -0.000000504 0.000000450 34 1 0.000000094 -0.000000824 0.000000206 35 1 0.000000014 0.000000630 -0.000000801 36 1 0.000000041 0.000000443 -0.000000953 37 1 0.000000121 0.000000197 -0.000001300 38 1 -0.000000135 0.000000503 0.000000592 39 1 -0.000000094 0.000000890 0.000000115 40 1 0.000000149 -0.000000665 -0.000000269 41 1 -0.000000122 0.000000966 0.000000093 42 1 -0.000000018 -0.000001057 0.000001041 43 1 0.000000190 -0.000001156 -0.000000680 44 1 -0.000000288 0.000000350 0.000001887 45 1 0.000000140 -0.000000638 -0.000000597 46 1 -0.000000119 0.000000655 -0.000000158 47 1 0.000000018 -0.000000176 -0.000000406 48 1 -0.000000162 0.000001126 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000074 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= -5.00D-12 DEPred=-6.67D-12 R= 7.50D-01 Trust test= 7.50D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00102 0.00276 0.00326 0.00436 0.00583 Eigenvalues --- 0.00769 0.00983 0.01201 0.01506 0.01534 Eigenvalues --- 0.01819 0.01866 0.01949 0.02102 0.02122 Eigenvalues --- 0.02173 0.02179 0.02192 0.02209 0.02223 Eigenvalues --- 0.02225 0.02233 0.02237 0.02258 0.02268 Eigenvalues --- 0.02281 0.02304 0.02312 0.02326 0.02423 Eigenvalues --- 0.02514 0.02536 0.02645 0.02923 0.03904 Eigenvalues --- 0.04807 0.04899 0.05438 0.05486 0.05605 Eigenvalues --- 0.05682 0.05866 0.06000 0.06399 0.06549 Eigenvalues --- 0.07214 0.08258 0.08472 0.09416 0.12397 Eigenvalues --- 0.14419 0.15026 0.15763 0.15945 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16013 Eigenvalues --- 0.16035 0.16088 0.16101 0.16585 0.17063 Eigenvalues --- 0.17796 0.19005 0.20258 0.21980 0.22273 Eigenvalues --- 0.22795 0.22939 0.23398 0.24044 0.24099 Eigenvalues --- 0.24221 0.24661 0.24800 0.24994 0.25028 Eigenvalues --- 0.25141 0.25772 0.25934 0.26672 0.27345 Eigenvalues --- 0.27540 0.28684 0.28782 0.29675 0.31529 Eigenvalues --- 0.32031 0.32692 0.33495 0.34564 0.34628 Eigenvalues --- 0.34689 0.34743 0.34934 0.35059 0.35223 Eigenvalues --- 0.35499 0.35518 0.35562 0.35601 0.35636 Eigenvalues --- 0.35694 0.35734 0.35758 0.35934 0.36171 Eigenvalues --- 0.36289 0.40539 0.42202 0.42413 0.42853 Eigenvalues --- 0.43309 0.44092 0.45062 0.46043 0.46215 Eigenvalues --- 0.47105 0.47203 0.47710 0.47904 0.48090 Eigenvalues --- 0.48470 0.49274 0.49696 0.50550 0.52251 Eigenvalues --- 0.52991 0.53388 0.55026 0.56168 0.61361 Eigenvalues --- 0.64453 0.66120 1.30151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.33228092D-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: 0.27148 0.72852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.626045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759736 2.566667 2 9 0 -3.543449 -1.055018 1.754646 3 9 0 -7.013403 -1.082258 -1.381417 4 8 0 -0.862329 0.244489 -1.287205 5 7 0 -2.099031 2.037832 0.691491 6 7 0 1.536902 -1.035409 0.247052 7 7 0 -1.809549 2.731378 -0.433506 8 7 0 -3.459865 3.749810 0.707987 9 7 0 8.612176 1.017415 -1.643668 10 6 0 -1.548992 -0.227371 -0.153780 11 6 0 -0.892897 -1.582421 0.254269 12 6 0 -1.400890 0.801088 0.990625 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803447 -2.536936 -0.940212 15 6 0 0.470512 -1.411102 0.874469 16 6 0 -3.957857 -0.859285 0.478594 17 6 0 -3.517290 -0.278520 -1.772414 18 6 0 2.641100 -0.991998 1.073311 19 6 0 -5.295856 -1.076207 0.211066 20 6 0 -4.853213 -0.484076 -2.093824 21 6 0 -3.086834 2.660100 1.352026 22 6 0 2.395869 -1.350542 2.367409 23 6 0 -5.720537 -0.879302 -1.091554 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652987 3.745244 -0.378274 26 6 0 5.119438 -0.637628 1.247371 27 6 0 3.985961 -0.089386 -0.805811 28 6 0 6.322554 -0.229856 0.699571 29 6 0 5.185193 0.320017 -1.363233 30 6 0 6.361202 0.252934 -0.611909 31 6 0 7.606803 0.676007 -1.183754 32 1 0 -1.543581 -2.021497 1.015021 33 1 0 -0.341154 1.025307 1.121054 34 1 0 -1.805795 0.414221 1.924128 35 1 0 -0.140025 -2.123274 -1.698987 36 1 0 -1.788609 -2.697624 -1.382196 37 1 0 -0.408842 -3.503370 -0.619121 38 1 0 -1.035536 1.201925 -1.363727 39 1 0 -2.814120 0.022702 -2.538475 40 1 0 -5.978578 -1.386724 0.991344 41 1 0 -5.223741 -0.343239 -3.101755 42 1 0 -3.491608 2.291172 2.283624 43 1 0 3.081605 -1.391252 3.199719 44 1 0 -2.680976 4.504535 -1.146544 45 1 0 5.108598 -1.019345 2.261952 46 1 0 3.068365 -0.041334 -1.378739 47 1 0 7.236038 -0.286061 1.280168 48 1 0 5.216746 0.693645 -2.380240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629862 4.257932 6.293238 0.000000 5 N 5.098626 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299358 8.704127 3.122241 4.781458 7 N 5.972404 4.704382 6.520925 2.794753 1.352932 8 N 7.172573 4.918216 6.351545 4.797422 2.187009 9 N 9.349651 12.790728 15.768200 9.512661 11.010185 10 C 3.871293 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691028 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118975 6.393302 2.803604 5.026878 15 C 1.748576 4.124729 7.823436 3.031548 4.304786 16 C 5.218959 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749142 3.667121 18 C 2.536731 6.222285 9.962091 4.401698 5.638660 19 C 6.514870 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105140 2.351971 4.136254 4.658704 21 C 5.970961 3.764665 6.074118 4.212973 1.341372 22 C 1.717605 5.978152 10.132131 5.149386 5.873151 23 C 7.476089 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597611 11.121871 5.186147 6.576439 25 C 7.105459 5.327737 6.582120 4.035827 2.089622 26 C 4.709789 8.687759 12.422321 6.556199 7.718380 27 C 4.970125 8.011267 11.059074 4.883556 6.617711 28 C 6.082374 9.956510 13.524232 7.469593 8.721557 29 C 6.287467 9.370224 12.278944 6.048472 7.760973 30 C 6.764312 10.267105 13.463096 7.255033 8.744156 31 C 8.194885 11.660135 14.726880 8.480749 9.978693 32 H 2.772961 2.341068 6.045168 3.301370 4.109909 33 H 3.318799 3.870903 7.431225 2.584766 2.073611 34 H 3.408562 2.281847 6.347067 3.351357 2.059488 35 H 4.370562 4.965083 6.959016 2.509500 5.183329 36 H 4.781767 3.951885 5.468810 3.085944 5.178908 37 H 3.809010 4.631950 7.075529 3.833854 5.939644 38 H 5.231706 4.594308 6.399430 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329024 3.873601 40 H 6.910536 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760245 5.460955 42 H 5.864607 3.388140 6.100459 4.883937 2.130337 43 H 2.453821 6.789155 11.090153 6.193767 6.699912 44 H 8.045482 6.330039 7.073708 4.634140 3.130760 45 H 4.441693 8.666980 12.657844 7.060153 7.985148 46 H 4.893056 7.386592 10.135363 3.942135 5.942286 47 H 6.784520 10.817290 14.517732 8.512135 9.637974 48 H 7.108816 9.843583 12.398711 6.192869 8.047544 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933863 2.250279 0.000000 9 N 7.605814 10.630828 12.598827 0.000000 10 C 3.215016 2.983343 4.495781 10.344979 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543479 2.433346 3.607523 10.356050 1.545744 13 C 4.661413 3.415425 4.392577 11.794263 1.534859 14 C 3.023477 5.387404 7.021132 10.088717 2.551157 15 C 1.293053 4.906079 6.489267 8.861456 2.556738 16 C 5.502454 4.282524 4.641592 12.885329 2.569405 17 C 5.495087 3.710598 4.731081 12.199179 2.548880 18 C 1.379797 5.995189 7.735630 6.861010 4.432524 19 C 6.832974 5.202645 5.187314 14.186494 3.859096 20 C 6.827682 4.728604 5.264727 13.556320 3.840253 21 C 6.021353 2.196512 1.319623 12.187675 3.601375 22 C 2.309339 6.495593 7.940837 7.767781 4.814544 23 C 7.381508 5.363382 5.456891 14.468208 4.325069 24 C 2.456619 6.692320 8.566950 5.386746 5.534375 25 C 6.387554 1.319986 1.353158 11.659595 4.129271 26 C 3.740780 7.885836 9.651165 4.826643 6.826382 27 C 2.828669 6.456256 8.513009 4.829998 5.574933 28 C 4.874029 8.728337 10.560944 3.505542 7.917667 29 C 4.211915 7.456908 9.528403 3.508449 6.863793 30 C 5.066707 8.540239 10.508265 2.591493 7.937994 31 C 6.466827 9.667218 11.640365 1.157089 9.257727 32 H 3.324383 4.975821 6.088875 10.928998 2.141264 33 H 2.921904 2.735602 4.161718 9.370478 2.157146 34 H 4.010940 3.305702 3.916771 11.028469 2.189815 35 H 2.789731 5.287381 7.162959 9.298817 2.822640 36 H 4.059117 5.511308 6.980785 11.047453 2.769218 37 H 3.259909 6.392849 7.979886 10.142286 3.499807 38 H 3.770637 1.950291 4.081800 9.653536 1.941776 39 H 5.273533 3.574491 4.984760 11.504363 2.711061 40 H 7.560412 6.030735 5.727843 15.020428 4.719814 41 H 7.576272 5.313147 5.863313 13.978912 4.712511 42 H 6.363936 3.225817 2.147385 12.788575 4.007213 43 H 3.351265 7.356615 8.685049 7.736103 5.834638 44 H 7.100956 2.100451 2.148387 11.829726 4.965673 45 H 4.100865 8.318303 9.928656 5.628261 7.126464 46 H 2.444741 5.689941 7.832303 5.650219 4.780702 47 H 5.840292 9.688357 11.446309 3.484483 8.901483 48 H 4.840820 7.570400 9.703653 3.489456 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844193 4.480142 17 C 3.563010 3.644048 1.393744 3.627388 4.918465 18 C 3.675400 4.422632 5.905071 4.278553 2.219603 19 C 4.432173 4.393484 2.446658 4.862191 5.814057 20 C 4.733287 4.804582 2.435015 4.684619 6.165403 21 C 4.900757 2.535537 3.615897 6.121879 5.427473 22 C 3.916007 4.576070 6.192788 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191188 6.517450 24 C 4.939407 5.530801 7.036633 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166609 6.682103 8.333414 6.593441 4.727561 27 C 5.211159 5.747894 7.034559 5.380241 4.114445 28 C 7.354622 7.797380 9.430519 7.667555 5.972631 29 C 6.571056 7.010604 8.300525 6.648680 5.498391 30 C 7.532646 7.944725 9.420312 7.695672 6.299093 31 C 8.911415 9.267259 10.721584 9.006366 7.714853 32 H 1.093124 2.826295 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100832 35 H 2.162070 4.168415 3.552921 1.089489 2.739092 36 H 2.173475 4.245184 2.716276 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716921 38 H 3.223482 2.416014 2.742486 3.769922 3.755744 39 H 3.750591 3.880419 2.126387 3.626154 4.949019 40 H 5.142541 5.073633 3.421957 5.642329 6.450195 41 H 5.617355 5.715877 3.420722 5.387353 7.026749 42 H 5.086876 2.874596 3.923975 6.397652 5.602762 43 H 4.950645 5.457033 7.195035 5.791827 3.496425 44 H 6.496964 4.463366 5.019269 7.290405 7.000795 45 H 6.353408 6.877767 8.607188 6.892693 4.856997 46 H 4.553379 5.128137 6.179803 4.627231 3.701628 47 H 8.295337 8.709894 10.418299 8.638857 6.870419 48 H 7.031988 7.427475 8.542417 6.982339 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729295 4.310790 6.798877 4.487935 4.987968 22 C 6.646712 7.297452 1.365057 7.992978 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798464 1.474481 9.249586 9.165302 25 C 4.861954 4.345264 7.250925 5.529780 5.066681 26 C 9.112488 9.156480 2.509589 10.475907 10.518600 27 C 8.083729 7.567619 2.480818 9.389354 8.941239 28 C 10.302031 10.145719 3.778048 11.659433 11.522389 29 C 9.400981 8.732634 3.759061 10.690194 10.097026 30 C 10.435957 9.960613 4.269542 11.761416 11.335888 31 C 11.783967 11.180478 5.703928 13.095586 12.546953 32 H 2.732622 3.834487 4.309851 3.952149 4.793980 33 H 4.128557 4.489985 3.600782 5.458343 5.742156 34 H 2.888383 4.132012 4.740909 4.163710 5.122268 35 H 4.573332 3.848952 4.086572 5.597075 5.005698 36 H 3.398185 2.998779 5.344248 4.179504 3.846818 37 H 4.559788 4.625169 4.298076 5.519350 5.571653 38 H 4.022771 2.918535 4.926469 5.081356 4.236780 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660724 4.801606 7.060748 4.346268 5.358920 43 H 7.565813 8.337008 2.207954 8.900177 9.581540 44 H 5.748222 4.895789 7.966437 6.310735 5.522879 45 H 9.241568 9.551486 2.739008 10.604811 10.885632 46 H 7.313447 6.601673 2.664370 8.576632 7.966101 47 H 11.237188 11.178210 4.653450 12.602209 12.552810 48 H 9.734365 8.808970 4.626269 10.970964 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868499 0.000000 23 C 5.043297 8.835301 0.000000 24 C 7.775680 2.538228 9.791867 0.000000 25 C 2.087990 7.680935 5.595092 7.925384 0.000000 26 C 8.844709 3.029944 11.092071 1.398755 9.069889 27 C 7.889256 3.766727 9.742778 1.398227 7.678724 28 C 9.864792 4.410950 12.192865 2.419302 9.875399 29 C 9.015268 4.948615 10.974841 2.418631 8.610424 30 C 9.945697 5.212614 12.144153 2.795255 9.669872 31 C 11.167841 6.623556 13.418103 4.229659 10.739288 32 H 4.940907 4.218814 4.815521 5.690457 6.035508 33 H 3.203850 3.832669 6.120534 4.605638 3.871771 34 H 2.648081 4.578741 5.108106 5.994953 4.136968 35 H 6.393203 4.854219 5.749658 4.886781 6.519108 36 H 6.153582 5.777890 4.341754 6.391552 6.577656 37 H 7.003244 4.628221 5.943318 5.360811 7.591877 38 H 3.702623 5.675473 5.133695 5.598717 3.171078 39 H 4.708104 7.286801 3.369637 7.427930 4.306942 40 H 4.986889 8.486826 2.159289 9.959137 6.266778 41 H 5.781227 9.433179 2.138943 9.846514 5.544530 42 H 1.080659 6.923257 5.139247 8.155132 3.146953 43 H 7.607698 1.079181 9.805857 2.942459 8.489475 44 H 3.132014 8.509062 6.182852 8.500627 1.080530 45 H 9.029473 2.734906 11.337363 2.159061 9.482316 46 H 7.255432 4.024910 8.833429 2.140989 6.933467 47 H 10.735302 5.073702 13.185213 3.402323 10.807159 48 H 9.313764 5.888652 11.124704 3.401640 8.674839 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073757 7.511004 8.384839 33 H 5.709586 4.866135 6.793974 6.099970 6.965723 34 H 7.037276 6.422665 8.245267 7.725900 8.553207 35 H 6.208874 4.685960 7.148639 5.868590 7.006715 36 H 7.673286 6.362451 8.730097 7.598713 8.701641 37 H 6.500627 5.568163 7.600430 6.816541 7.742311 38 H 6.934370 5.214804 7.774875 6.282932 7.495168 39 H 8.815328 7.018247 9.696780 8.090650 9.378230 40 H 11.126215 10.208079 12.358856 11.536325 12.551059 41 H 11.224211 9.494967 12.156474 10.573944 11.864470 42 H 9.154333 8.433605 10.255856 9.616231 10.469785 43 H 2.921023 4.307782 4.254801 5.307924 5.290333 44 H 9.644643 8.103595 10.338576 8.912562 10.006145 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282763 3.277208 0.000000 34 H 9.915869 2.613035 1.778631 0.000000 35 H 8.253168 3.057151 4.231625 4.726588 0.000000 36 H 9.984715 2.502766 4.713980 4.540446 1.774279 37 H 9.057404 2.480725 4.851980 4.875152 1.772862 38 H 8.660196 4.038193 2.586019 3.467530 3.459955 39 H 10.528899 4.291894 4.529120 4.591822 3.529977 40 H 13.912170 4.480256 6.133129 4.639569 6.470633 41 H 13.013087 5.771306 6.598840 6.124997 5.566009 42 H 11.739088 4.899314 3.588780 2.548362 6.825074 43 H 6.630672 5.153878 4.677167 5.364098 5.908644 44 H 10.977131 6.968151 4.766738 5.188992 7.119654 45 H 4.581281 6.841829 5.931446 7.069517 6.667514 46 H 4.598915 5.560681 4.360218 5.905412 3.838072 47 H 2.670947 8.953421 7.691479 9.091745 8.164375 48 H 2.672875 8.037525 6.577181 8.241465 6.090495 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804892 0.000000 39 H 3.128710 4.680007 2.435973 0.000000 40 H 4.990790 6.172175 6.056495 4.945695 0.000000 41 H 4.505568 6.271615 4.790546 2.501493 4.290932 42 H 6.420789 7.176774 4.530112 5.371925 4.624060 43 H 6.813188 5.588184 6.670866 8.347797 9.325441 44 H 7.261057 8.340702 3.696197 4.694894 7.081785 45 H 7.979217 6.701725 7.471945 9.321986 11.165791 46 H 5.535891 4.965248 4.288113 5.996058 9.448520 47 H 9.713294 8.508970 8.810404 10.755606 13.263520 48 H 7.846770 7.236278 6.354737 8.060398 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240409 0.000000 43 H 10.477866 7.589902 0.000000 44 H 5.812866 4.161989 9.319745 0.000000 45 H 11.661205 9.215397 2.264160 10.139456 0.000000 46 H 8.474606 7.866811 4.773336 7.333059 4.286455 47 H 13.207975 11.078422 4.708018 11.277673 2.455118 48 H 10.516629 10.006955 6.327841 8.855445 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990466491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3244 2905. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 818 238. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000001041 -0.000000594 2 9 0.000000146 -0.000000843 -0.000000185 3 9 -0.000000021 0.000000229 -0.000000049 4 8 -0.000000053 0.000000460 0.000000150 5 7 -0.000000046 -0.000000443 0.000000925 6 7 0.000000148 -0.000000040 -0.000000300 7 7 -0.000000225 0.000000082 0.000000863 8 7 0.000000147 -0.000000399 0.000001706 9 7 -0.000000112 0.000001104 0.000000070 10 6 0.000000043 -0.000000041 -0.000000020 11 6 0.000000080 -0.000000155 -0.000000543 12 6 0.000000017 -0.000000570 0.000000388 13 6 0.000000016 0.000000073 -0.000000076 14 6 0.000000080 0.000000327 -0.000000951 15 6 0.000000178 -0.000000282 -0.000000611 16 6 0.000000133 -0.000000384 -0.000000009 17 6 -0.000000149 0.000000493 0.000000001 18 6 0.000000078 -0.000000293 -0.000000629 19 6 -0.000000057 -0.000000318 -0.000000141 20 6 0.000000015 0.000000590 0.000000088 21 6 -0.000000219 -0.000000408 0.000001264 22 6 0.000000224 -0.000000744 -0.000000685 23 6 -0.000000028 0.000000182 -0.000000163 24 6 0.000000018 -0.000000043 -0.000000380 25 6 -0.000000367 -0.000000069 0.000001728 26 6 -0.000000078 -0.000000310 -0.000000484 27 6 -0.000000055 0.000000456 -0.000000051 28 6 0.000000044 -0.000000035 -0.000000199 29 6 -0.000000244 0.000000789 -0.000000097 30 6 -0.000000061 0.000000568 -0.000000186 31 6 0.000000028 0.000000799 -0.000000108 32 1 0.000000113 -0.000000490 -0.000000658 33 1 0.000000032 -0.000000440 0.000000453 34 1 0.000000036 -0.000000850 0.000000323 35 1 0.000000008 0.000000639 -0.000000756 36 1 0.000000056 0.000000450 -0.000000928 37 1 0.000000126 0.000000218 -0.000001298 38 1 -0.000000136 0.000000479 0.000000560 39 1 -0.000000123 0.000000809 0.000000198 40 1 0.000000088 -0.000000654 -0.000000201 41 1 -0.000000120 0.000000943 0.000000164 42 1 0.000000036 -0.000001043 0.000001133 43 1 0.000000210 -0.000001097 -0.000000611 44 1 -0.000000261 0.000000254 0.000001917 45 1 0.000000168 -0.000000670 -0.000000604 46 1 -0.000000015 0.000000684 -0.000000096 47 1 0.000000118 -0.000000172 -0.000000385 48 1 -0.000000128 0.000001206 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000105 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= -4.00D-11 DEPred=-2.63D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00111 0.00315 0.00341 0.00387 0.00632 Eigenvalues --- 0.00876 0.00993 0.01170 0.01506 0.01540 Eigenvalues --- 0.01830 0.01901 0.01991 0.02107 0.02128 Eigenvalues --- 0.02173 0.02178 0.02199 0.02214 0.02224 Eigenvalues --- 0.02232 0.02236 0.02241 0.02257 0.02270 Eigenvalues --- 0.02292 0.02304 0.02312 0.02336 0.02422 Eigenvalues --- 0.02522 0.02542 0.02834 0.02920 0.03900 Eigenvalues --- 0.04763 0.04923 0.05332 0.05488 0.05602 Eigenvalues --- 0.05680 0.05866 0.05931 0.06431 0.06561 Eigenvalues --- 0.07080 0.08333 0.08394 0.09405 0.12231 Eigenvalues --- 0.14423 0.15055 0.15801 0.15915 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16020 0.16082 0.16100 0.16657 0.17020 Eigenvalues --- 0.18017 0.18918 0.20384 0.21986 0.22273 Eigenvalues --- 0.22768 0.22955 0.23419 0.24087 0.24153 Eigenvalues --- 0.24272 0.24662 0.24928 0.25011 0.25092 Eigenvalues --- 0.25113 0.25750 0.25961 0.26679 0.27319 Eigenvalues --- 0.27546 0.28697 0.28755 0.29691 0.31537 Eigenvalues --- 0.31998 0.32676 0.33522 0.34560 0.34624 Eigenvalues --- 0.34697 0.34741 0.34931 0.35067 0.35219 Eigenvalues --- 0.35504 0.35519 0.35565 0.35602 0.35627 Eigenvalues --- 0.35700 0.35729 0.35756 0.35936 0.36179 Eigenvalues --- 0.36276 0.40495 0.42221 0.42371 0.42835 Eigenvalues --- 0.43224 0.44074 0.45116 0.46009 0.46169 Eigenvalues --- 0.47019 0.47133 0.47711 0.47879 0.48092 Eigenvalues --- 0.48481 0.49341 0.49702 0.50533 0.52252 Eigenvalues --- 0.52986 0.53396 0.55034 0.56195 0.61372 Eigenvalues --- 0.64524 0.66018 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.62482477D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11219741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 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0.00000 0.00000 0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13583 D106 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.387842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739650 -1.759768 2.566655 2 9 0 -3.543436 -1.054968 1.754663 3 9 0 -7.013421 -1.082235 -1.381366 4 8 0 -0.862332 0.244456 -1.287237 5 7 0 -2.098995 2.037830 0.691462 6 7 0 1.536895 -1.035430 0.247044 7 7 0 -1.809557 2.731348 -0.433564 8 7 0 -3.459806 3.749826 0.707986 9 7 0 8.612157 1.017502 -1.643611 10 6 0 -1.548988 -0.227387 -0.153800 11 6 0 -0.892904 -1.582440 0.254254 12 6 0 -1.400856 0.801083 0.990592 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803457 -2.536959 -0.940225 15 6 0 0.470505 -1.411129 0.874458 16 6 0 -3.957854 -0.859257 0.478611 17 6 0 -3.517302 -0.278548 -1.772414 18 6 0 2.641090 -0.992020 1.073307 19 6 0 -5.295858 -1.076169 0.211100 20 6 0 -4.853230 -0.484097 -2.093807 21 6 0 -3.086759 2.660124 1.352030 22 6 0 2.395857 -1.350570 2.367402 23 6 0 -5.720550 -0.879288 -1.091521 24 6 0 3.935174 -0.570510 0.506058 25 6 0 -2.652979 3.745227 -0.378313 26 6 0 5.119432 -0.637672 1.247367 27 6 0 3.985945 -0.089336 -0.805785 28 6 0 6.322545 -0.229876 0.699580 29 6 0 5.185175 0.320091 -1.363195 30 6 0 6.361188 0.252973 -0.611879 31 6 0 7.606786 0.676072 -1.183710 32 1 0 -1.543593 -2.021510 1.015005 33 1 0 -0.341115 1.025295 1.120994 34 1 0 -1.805743 0.414230 1.924109 35 1 0 -0.140027 -2.123305 -1.698998 36 1 0 -1.788618 -2.697639 -1.382213 37 1 0 -0.408863 -3.503396 -0.619129 38 1 0 -1.035556 1.201887 -1.363779 39 1 0 -2.814136 0.022647 -2.538489 40 1 0 -5.978578 -1.386660 0.991391 41 1 0 -5.223765 -0.343278 -3.101738 42 1 0 -3.491493 2.291219 2.283654 43 1 0 3.081590 -1.391277 3.199716 44 1 0 -2.680994 4.504502 -1.146598 45 1 0 5.108595 -1.019437 2.261930 46 1 0 3.068346 -0.041257 -1.378706 47 1 0 7.236033 -0.286110 1.280169 48 1 0 5.216724 0.693764 -2.380185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415982 0.000000 3 F 8.726742 4.677202 0.000000 4 O 4.629875 4.257931 6.293239 0.000000 5 N 5.098627 3.575221 6.179240 2.942919 0.000000 6 N 2.557510 5.299346 8.704127 3.122246 4.781436 7 N 5.972427 4.704345 6.520885 2.794750 1.352931 8 N 7.172566 4.918188 6.351566 4.797437 2.187009 9 N 9.349649 12.790694 15.768207 9.512652 11.010105 10 C 3.871296 2.881831 5.665484 1.406702 2.479553 11 C 2.836173 3.091080 6.355013 2.390539 3.840855 12 C 3.691029 2.935878 6.377614 2.405899 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.119005 6.393315 2.803596 5.026879 15 C 1.748576 4.124722 7.823430 3.031557 4.304780 16 C 5.218946 1.355860 3.584093 3.730772 3.448736 17 C 6.256450 3.611618 3.608557 2.749144 3.667136 18 C 2.536730 6.222265 9.962086 4.401705 5.638635 19 C 6.514852 2.335384 2.342223 4.862634 4.488615 20 C 7.391045 4.105140 2.351971 4.136255 4.658717 21 C 5.970943 3.764648 6.074157 4.212987 1.341372 22 C 1.717605 5.978130 10.132117 5.149397 5.873136 23 C 7.476074 3.587681 1.340415 4.990329 4.980388 24 C 3.983939 7.597587 11.121869 5.186149 6.576398 25 C 7.105472 5.327699 6.582094 4.035834 2.089622 26 C 4.709788 8.687736 12.422318 6.556208 7.718356 27 C 4.970123 8.011237 11.059077 4.883544 6.617633 28 C 6.082373 9.956484 13.524232 7.469599 8.721519 29 C 6.287465 9.370191 12.278950 6.048458 7.760888 30 C 6.764310 10.267074 13.463099 7.255027 8.744089 31 C 8.194883 11.660102 14.726886 8.480741 9.978619 32 H 2.772963 2.341083 6.045151 3.301368 4.109913 33 H 3.318819 3.870903 7.431228 2.584754 2.073612 34 H 3.408542 2.281848 6.347084 3.351356 2.059488 35 H 4.370558 4.965109 6.959042 2.509494 5.183328 36 H 4.781767 3.951929 5.468829 3.085927 5.178911 37 H 3.809007 4.631980 7.075536 3.833848 5.939644 38 H 5.231736 4.594294 6.399405 0.975981 2.460431 39 H 6.470618 4.486010 4.493739 2.329028 3.873625 40 H 6.910518 2.573426 2.606444 5.833408 5.183460 41 H 8.348619 5.187932 2.590098 4.760246 5.460973 42 H 5.864568 3.388141 6.100537 4.883952 2.130337 43 H 2.453821 6.789128 11.090134 6.193778 6.699894 44 H 8.045503 6.329994 7.073660 4.634145 3.130760 45 H 4.441692 8.666962 12.657837 7.060169 7.985149 46 H 4.893054 7.386560 10.135367 3.942110 5.942188 47 H 6.784520 10.817266 14.517731 8.512144 9.637947 48 H 7.108814 9.843548 12.398720 6.192846 8.047439 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933842 2.250279 0.000000 9 N 7.605815 10.630786 12.598726 0.000000 10 C 3.215010 2.983333 4.495789 10.344958 0.000000 11 C 2.490622 4.463420 5.935312 10.035326 1.559848 12 C 3.543449 2.433347 3.607523 10.355979 1.545745 13 C 4.661409 3.415397 4.392590 11.794252 1.534859 14 C 3.023483 5.387393 7.021143 10.088743 2.551157 15 C 1.293053 4.906090 6.489261 8.861457 2.556738 16 C 5.502448 4.282486 4.641585 12.885311 2.569405 17 C 5.495088 3.710578 4.731120 12.199184 2.548879 18 C 1.379797 5.995197 7.735599 6.861010 4.432517 19 C 6.832969 5.202602 5.187313 14.186483 3.859096 20 C 6.827683 4.728577 5.264768 13.556332 3.840253 21 C 6.021320 2.196512 1.319623 12.187564 3.601387 22 C 2.309339 6.495612 7.940812 7.767778 4.814541 23 C 7.381508 5.363345 5.456913 14.468210 4.325070 24 C 2.456620 6.692316 8.566902 5.386745 5.534363 25 C 6.387551 1.319986 1.353158 11.659535 4.129269 26 C 3.740778 7.885855 9.651134 4.826643 6.826377 27 C 2.828672 6.456210 8.512924 4.829998 5.574910 28 C 4.874028 8.728342 10.560895 3.505541 7.917658 29 C 4.211918 7.456853 9.528304 3.508450 6.863769 30 C 5.066707 8.540211 10.508184 2.591493 7.937976 31 C 6.466828 9.667181 11.640272 1.157089 9.257707 32 H 3.324384 4.975816 6.088879 10.929002 2.141264 33 H 2.921866 2.735615 4.161716 9.370389 2.157144 34 H 4.010897 3.305702 3.916768 11.028382 2.189818 35 H 2.789734 5.287373 7.162972 9.298841 2.822642 36 H 4.059120 5.511286 6.980802 11.047476 2.769217 37 H 3.259921 6.392840 7.979894 10.142331 3.499807 38 H 3.770656 1.950290 4.081813 9.653532 1.941773 39 H 5.273538 3.574486 4.984812 11.504378 2.711062 40 H 7.560407 6.030690 5.727829 15.020412 4.719814 41 H 7.576275 5.313125 5.863366 13.978934 4.712510 42 H 6.363888 3.225817 2.147386 12.788437 4.007229 43 H 3.351265 7.356635 8.685017 7.736097 5.834635 44 H 7.100962 2.100451 2.148387 11.829685 4.965667 45 H 4.100861 8.318348 9.928651 5.628261 7.126466 46 H 2.444746 5.689865 7.832200 5.650220 4.780670 47 H 5.840291 9.688376 11.446272 3.484481 8.901478 48 H 4.840825 7.570318 9.703530 3.489457 7.181933 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524820 2.530064 0.000000 14 C 1.531628 3.902238 3.082170 0.000000 15 C 1.507609 2.899890 3.873270 2.486674 0.000000 16 C 3.157095 3.091455 1.391306 3.844216 4.480136 17 C 3.563001 3.644057 1.393744 3.627383 4.918462 18 C 3.675399 4.422600 5.905064 4.278557 2.219602 19 C 4.432175 4.393486 2.446658 4.862214 5.814050 20 C 4.733279 4.804591 2.435015 4.684619 6.165399 21 C 4.900762 2.535536 3.615921 6.121893 5.427458 22 C 3.916007 4.576052 6.192780 4.752213 2.437116 23 C 5.060801 5.081201 2.790247 5.191201 6.517445 24 C 4.939408 5.530756 7.036626 5.330411 3.584173 25 C 5.646419 3.479899 4.221139 6.572848 6.157401 26 C 6.166607 6.682073 8.333410 6.593441 4.727560 27 C 5.211162 5.747821 7.034547 5.380270 4.114447 28 C 7.354621 7.797339 9.430513 7.667562 5.972631 29 C 6.571059 7.010526 8.300512 6.648711 5.498393 30 C 7.532647 7.944663 9.420302 7.695691 6.299093 31 C 8.911416 9.267191 10.721574 9.006389 7.714854 32 H 1.093124 2.826305 2.624742 2.153233 2.109244 33 H 2.802854 1.091021 3.463367 4.141501 2.579858 34 H 2.758330 1.088596 2.834578 4.233025 3.100808 35 H 2.162070 4.168408 3.552937 1.089488 2.739090 36 H 2.173475 4.245187 2.716288 1.091656 3.442572 37 H 2.164985 4.701467 4.021585 1.092157 2.716922 38 H 3.223485 2.416020 2.742469 3.769911 3.755765 39 H 3.750580 3.880430 2.126388 3.626136 4.949019 40 H 5.142546 5.073634 3.421957 5.642358 6.450189 41 H 5.617345 5.715887 3.420722 5.387346 7.026745 42 H 5.086882 2.874592 3.924018 6.397674 5.602735 43 H 4.950646 5.457013 7.195025 5.791829 3.496425 44 H 6.496962 4.463367 5.019246 7.290398 7.000806 45 H 6.353403 6.877758 8.607186 6.892680 4.856994 46 H 4.553384 5.128048 6.179787 4.627272 3.701631 47 H 8.295336 8.709862 10.418296 8.638858 6.870418 48 H 7.031993 7.427384 8.542401 6.982381 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627017 6.821507 0.000000 19 C 1.381617 2.780969 7.984086 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729305 4.310837 6.798831 4.487953 4.988020 22 C 6.646696 7.297449 1.365057 7.992960 8.555842 23 C 2.360680 2.383025 8.638068 1.384178 1.383112 24 C 7.898356 7.798466 1.474481 9.249575 9.165305 25 C 4.861923 4.345266 7.250923 5.529744 5.066676 26 C 9.112476 9.156484 2.509589 10.475896 10.518603 27 C 8.083712 7.567620 2.480818 9.389343 8.941244 28 C 10.302018 10.145724 3.778048 11.659422 11.522396 29 C 9.400963 8.732636 3.759061 10.690183 10.097034 30 C 10.435940 9.960618 4.269541 11.761404 11.335896 31 C 11.783949 11.180483 5.703927 13.095574 12.546963 32 H 2.732619 3.834468 4.309852 3.952142 4.793960 33 H 4.128558 4.489986 3.600747 5.458345 5.742159 34 H 2.888393 4.132028 4.740858 4.163723 5.122286 35 H 4.573358 3.848961 4.086574 5.597103 5.005713 36 H 3.398219 2.998767 5.344252 4.179538 3.846814 37 H 4.559807 4.625159 4.298088 5.519369 5.571647 38 H 4.022753 2.918515 4.926494 5.081334 4.236758 39 H 3.344957 1.082604 6.620734 3.863493 2.147658 40 H 2.150447 3.863213 8.629087 1.082296 3.405800 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660762 4.801673 7.060678 4.346322 5.359000 43 H 7.565794 8.337002 2.207954 8.900155 9.581531 44 H 5.748181 4.895776 7.966448 6.310685 5.522855 45 H 9.241558 9.551489 2.739007 10.604799 10.885633 46 H 7.313429 6.601671 2.664369 8.576621 7.966106 47 H 11.237175 11.178216 4.653450 12.602198 12.552816 48 H 9.734346 8.808972 4.626269 10.970953 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868459 0.000000 23 C 5.043336 8.835289 0.000000 24 C 7.775617 2.538227 9.791865 0.000000 25 C 2.087990 7.680941 5.595069 7.925368 0.000000 26 C 8.844659 3.029944 11.092069 1.398755 9.069896 27 C 7.889160 3.766724 9.742778 1.398227 7.678666 28 C 9.864726 4.410948 12.192864 2.419302 9.875391 29 C 9.015160 4.948611 10.974843 2.418631 8.610355 30 C 9.945603 5.212611 12.144153 2.795255 9.669829 31 C 11.167737 6.623553 13.418105 4.229659 10.739235 32 H 4.940915 4.218816 4.815505 5.690459 6.035505 33 H 3.203843 3.832660 6.120538 4.605582 3.871779 34 H 2.648078 4.578698 5.108124 5.994891 4.136967 35 H 6.393215 4.854218 5.749682 4.886789 6.519110 36 H 6.153607 5.777892 4.341773 6.391560 6.577648 37 H 7.003254 4.628226 5.943326 5.360832 7.591876 38 H 3.702636 5.675504 5.133672 5.598735 3.171085 39 H 4.708158 7.286805 3.369636 7.427940 4.306963 40 H 4.986897 8.486806 2.159288 9.959123 6.266734 41 H 5.781286 9.433174 2.138943 9.846522 5.544534 42 H 1.080659 6.923188 5.139322 8.155043 3.146953 43 H 7.607649 1.079181 9.805841 2.942458 8.489479 44 H 3.132015 8.509082 6.182810 8.500629 1.080530 45 H 9.029447 2.734908 11.337357 2.159060 9.482349 46 H 7.255322 4.024906 8.833429 2.140989 6.933383 47 H 10.735246 5.073702 13.185212 3.402323 10.807165 48 H 9.313637 5.888648 11.124708 3.401640 8.674742 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452915 2.454208 1.434405 32 H 6.809178 6.133870 8.073759 7.511009 8.384842 33 H 5.709553 4.866038 6.793925 6.099868 6.965644 34 H 7.037224 6.422581 8.245206 7.725812 8.553128 35 H 6.208870 4.685990 7.148642 5.868622 7.006733 36 H 7.673285 6.362475 8.730102 7.598740 8.701658 37 H 6.500632 5.568211 7.600446 6.816593 7.742347 38 H 6.934402 5.214795 7.774899 6.282918 7.495172 39 H 8.815341 7.018255 9.696794 8.090660 9.378243 40 H 11.126200 10.208066 12.358841 11.536311 12.551043 41 H 11.224219 9.494980 12.156487 10.573960 11.864486 42 H 9.154251 8.433490 10.255758 9.616102 10.469665 43 H 2.921024 4.307777 4.254800 5.307918 5.290328 44 H 9.644670 8.103552 10.338589 8.912509 10.006121 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153093 48 H 3.865400 2.146345 3.400133 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789828 0.000000 33 H 8.282678 3.277225 0.000000 34 H 9.915785 2.613048 1.778631 0.000000 35 H 8.253190 3.057151 4.231604 4.726584 0.000000 36 H 9.984736 2.502766 4.713973 4.540460 1.774279 37 H 9.057446 2.480724 4.851974 4.875154 1.772862 38 H 8.660195 4.038193 2.586027 3.467535 3.459948 39 H 10.528913 4.291873 4.529123 4.591837 3.529974 40 H 13.912154 4.480255 6.133132 4.639582 6.470666 41 H 13.013107 5.771282 6.598843 6.125016 5.566019 42 H 11.738957 4.899328 3.588763 2.548355 6.825091 43 H 6.630667 5.153880 4.677159 5.364053 5.908644 44 H 10.977097 6.968144 4.766748 5.188991 7.119654 45 H 4.581281 6.841826 5.931442 7.069484 6.667497 46 H 4.598915 5.560686 4.360098 5.905319 3.838120 47 H 2.670945 8.953422 7.691443 9.091692 8.164373 48 H 2.672875 8.037532 6.577062 8.241367 6.090540 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971617 4.804886 0.000000 39 H 3.128677 4.679985 2.435959 0.000000 40 H 4.990834 6.172201 6.056473 4.945694 0.000000 41 H 4.505554 6.271601 4.790525 2.501492 4.290932 42 H 6.420831 7.176790 4.530126 5.371992 4.624104 43 H 6.813191 5.588191 6.670898 8.347800 9.325415 44 H 7.261038 8.340697 3.696201 4.694902 7.081726 45 H 7.979204 6.701708 7.471991 9.321998 11.165775 46 H 5.535926 4.965314 4.288081 5.996063 9.448508 47 H 9.713294 8.508977 8.810436 10.755621 13.263504 48 H 7.846807 7.236346 6.354705 8.060408 11.875626 41 42 43 44 45 41 H 0.000000 42 H 6.240496 0.000000 43 H 10.477860 7.589820 0.000000 44 H 5.812850 4.161990 9.319765 0.000000 45 H 11.661209 9.215337 2.264168 10.139510 0.000000 46 H 8.474618 7.866690 4.773329 7.332987 4.286454 47 H 13.207988 11.078331 4.708019 11.277702 2.455120 48 H 10.516649 10.006813 6.327834 8.855360 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629335 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3005379221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000004 0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2856 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000001215 -0.000000792 2 9 0.000000120 -0.000000868 -0.000000250 3 9 -0.000000434 0.000000140 -0.000000252 4 8 -0.000000238 0.000000497 -0.000000276 5 7 -0.000000814 -0.000000431 0.000001046 6 7 -0.000000265 -0.000000245 -0.000000150 7 7 0.000000173 0.000000200 0.000001233 8 7 -0.000000322 -0.000000530 0.000001570 9 7 -0.000000449 0.000000889 0.000000187 10 6 0.000000103 -0.000000067 0.000000548 11 6 0.000000184 -0.000000065 -0.000000319 12 6 0.000000165 -0.000000503 0.000000000 13 6 -0.000000200 -0.000000103 0.000000058 14 6 0.000000045 0.000000212 -0.000000916 15 6 0.000000349 0.000000137 -0.000000804 16 6 0.000000552 -0.000000218 -0.000000082 17 6 -0.000000225 0.000000604 -0.000000122 18 6 0.000000219 -0.000000276 -0.000000329 19 6 -0.000000600 -0.000000380 -0.000000598 20 6 -0.000000117 0.000000607 -0.000000036 21 6 0.000000452 -0.000000709 0.000001019 22 6 0.000000098 -0.000000716 -0.000000529 23 6 0.000000736 0.000000181 0.000000628 24 6 0.000000074 -0.000000020 -0.000000310 25 6 -0.000000101 -0.000000176 0.000001753 26 6 0.000000231 -0.000000124 -0.000000561 27 6 -0.000000086 0.000000515 -0.000000308 28 6 -0.000000286 -0.000000033 -0.000000345 29 6 -0.000000008 0.000000711 0.000000037 30 6 -0.000000092 0.000000479 -0.000000074 31 6 0.000000382 0.000001016 -0.000000324 32 1 0.000000219 -0.000000488 -0.000000566 33 1 -0.000000019 -0.000000406 0.000000489 34 1 -0.000000064 -0.000000911 0.000000301 35 1 0.000000004 0.000000669 -0.000000789 36 1 0.000000029 0.000000443 -0.000000966 37 1 0.000000102 0.000000170 -0.000001324 38 1 0.000000121 0.000000626 0.000000577 39 1 -0.000000050 0.000000877 0.000000217 40 1 0.000000265 -0.000000680 -0.000000151 41 1 -0.000000124 0.000000958 0.000000136 42 1 -0.000000189 -0.000000929 0.000001070 43 1 0.000000274 -0.000001129 -0.000000664 44 1 -0.000000337 0.000000363 0.000001959 45 1 0.000000172 -0.000000688 -0.000000472 46 1 -0.000000058 0.000000664 -0.000000190 47 1 0.000000094 -0.000000194 -0.000000319 48 1 -0.000000174 0.000001149 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000119 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= 7.37D-11 DEPred=-6.39D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00103 0.00283 0.00326 0.00477 0.00567 Eigenvalues --- 0.00841 0.00990 0.01185 0.01505 0.01539 Eigenvalues --- 0.01841 0.01879 0.01969 0.02102 0.02124 Eigenvalues --- 0.02173 0.02178 0.02194 0.02213 0.02224 Eigenvalues --- 0.02230 0.02233 0.02239 0.02257 0.02269 Eigenvalues --- 0.02286 0.02304 0.02312 0.02333 0.02433 Eigenvalues --- 0.02523 0.02540 0.02748 0.02919 0.03910 Eigenvalues --- 0.04850 0.04908 0.05421 0.05494 0.05607 Eigenvalues --- 0.05679 0.05893 0.05960 0.06430 0.06547 Eigenvalues --- 0.07154 0.08277 0.08457 0.09417 0.12302 Eigenvalues --- 0.14420 0.15010 0.15742 0.15952 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16025 0.16095 0.16103 0.16615 0.17042 Eigenvalues --- 0.17863 0.18965 0.20246 0.21988 0.22258 Eigenvalues --- 0.22844 0.22928 0.23400 0.24079 0.24120 Eigenvalues --- 0.24262 0.24669 0.24902 0.25018 0.25085 Eigenvalues --- 0.25189 0.25767 0.26064 0.26712 0.27376 Eigenvalues --- 0.27661 0.28693 0.28769 0.29702 0.31548 Eigenvalues --- 0.32037 0.32778 0.33464 0.34560 0.34624 Eigenvalues --- 0.34706 0.34738 0.34930 0.35053 0.35204 Eigenvalues --- 0.35503 0.35518 0.35571 0.35618 0.35646 Eigenvalues --- 0.35695 0.35734 0.35755 0.35939 0.36175 Eigenvalues --- 0.36276 0.40510 0.42190 0.42262 0.42848 Eigenvalues --- 0.43258 0.44144 0.45048 0.46003 0.46208 Eigenvalues --- 0.47077 0.47161 0.47734 0.47965 0.48092 Eigenvalues --- 0.48488 0.49297 0.49750 0.50600 0.52303 Eigenvalues --- 0.53006 0.53370 0.55050 0.56248 0.61339 Eigenvalues --- 0.64541 0.66089 1.30194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.09807023D-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: 0.61811 0.38189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27581 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90347 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09094 0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 0.00000 0.00000 -0.00000 0.00000 3.13124 D5 -2.79981 0.00000 0.00001 0.00001 0.00003 -2.79978 D6 -0.71857 0.00000 0.00001 0.00001 0.00003 -0.71854 D7 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0.00225 D79 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 0.00000 -0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00259 0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D87 3.13772 0.00000 0.00000 0.00000 0.00000 3.13772 D88 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D89 -3.02255 -0.00000 -0.00001 0.00000 -0.00001 -3.02256 D90 0.12000 -0.00000 -0.00001 0.00000 -0.00001 0.11999 D91 0.12575 -0.00000 -0.00002 0.00000 -0.00002 0.12574 D92 -3.01488 -0.00000 -0.00002 0.00000 -0.00002 -3.01490 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 -0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 -0.00000 -0.00000 0.00000 -0.00000 -3.13488 D102 0.01528 -0.00000 -0.00000 0.00000 -0.00000 0.01527 D103 0.00576 -0.00000 -0.00000 0.00000 -0.00000 0.00576 D104 -3.12727 0.00000 -0.00000 0.00000 -0.00000 -3.12727 D105 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D106 -0.00429 0.00000 0.00000 -0.00000 0.00000 -0.00429 D107 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 -0.00000 0.00000 3.13823 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 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 0.000017 0.000004 NO Predicted change in Energy=-3.831442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759766 2.566657 2 9 0 -3.543437 -1.055000 1.754656 3 9 0 -7.013420 -1.082239 -1.381376 4 8 0 -0.862334 0.244462 -1.287229 5 7 0 -2.099006 2.037829 0.691465 6 7 0 1.536897 -1.035421 0.247048 7 7 0 -1.809542 2.731357 -0.433547 8 7 0 -3.459814 3.749827 0.707975 9 7 0 8.612160 1.017482 -1.643629 10 6 0 -1.548990 -0.227385 -0.153795 11 6 0 -0.892902 -1.582437 0.254260 12 6 0 -1.400871 0.801082 0.990601 13 6 0 -3.031321 -0.457732 -0.478490 14 6 0 -0.803455 -2.536956 -0.940219 15 6 0 0.470507 -1.411121 0.874462 16 6 0 -3.957854 -0.859275 0.478606 17 6 0 -3.517303 -0.278535 -1.772411 18 6 0 2.641093 -0.992013 1.073309 19 6 0 -5.295858 -1.076188 0.211092 20 6 0 -4.853230 -0.484083 -2.093807 21 6 0 -3.086783 2.660120 1.352018 22 6 0 2.395862 -1.350566 2.367404 23 6 0 -5.720549 -0.879292 -1.091527 24 6 0 3.935177 -0.570506 0.506057 25 6 0 -2.652964 3.745236 -0.378307 26 6 0 5.119433 -0.637657 1.247368 27 6 0 3.985948 -0.089348 -0.805792 28 6 0 6.322547 -0.229867 0.699577 29 6 0 5.185179 0.320072 -1.363205 30 6 0 6.361191 0.252966 -0.611888 31 6 0 7.606789 0.676058 -1.183723 32 1 0 -1.543588 -2.021508 1.015013 33 1 0 -0.341132 1.025294 1.121018 34 1 0 -1.805771 0.414225 1.924111 35 1 0 -0.140027 -2.123300 -1.698993 36 1 0 -1.788617 -2.697638 -1.382205 37 1 0 -0.408858 -3.503392 -0.619123 38 1 0 -1.035540 1.201897 -1.363759 39 1 0 -2.814137 0.022673 -2.538481 40 1 0 -5.978576 -1.386692 0.991379 41 1 0 -5.223766 -0.343253 -3.101737 42 1 0 -3.491540 2.291210 2.283630 43 1 0 3.081597 -1.391277 3.199715 44 1 0 -2.680961 4.504518 -1.146586 45 1 0 5.108597 -1.019408 2.261937 46 1 0 3.068350 -0.041277 -1.378715 47 1 0 7.236034 -0.286092 1.280169 48 1 0 5.216729 0.693733 -2.380201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415984 0.000000 3 F 8.726750 4.677202 0.000000 4 O 4.629874 4.257931 6.293239 0.000000 5 N 5.098634 3.575240 6.179236 2.942917 0.000000 6 N 2.557510 5.299345 8.704129 3.122245 4.781440 7 N 5.972421 4.704373 6.520908 2.794750 1.352932 8 N 7.172577 4.918221 6.351564 4.797430 2.187009 9 N 9.349650 12.790702 15.768207 9.512655 11.010125 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390540 3.840854 12 C 3.691036 2.935883 6.377607 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118986 6.393315 2.803598 5.026878 15 C 1.748576 4.124720 7.823434 3.031555 4.304782 16 C 5.218950 1.355860 3.584093 3.730771 3.448744 17 C 6.256457 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222267 9.962090 4.401705 5.638643 19 C 6.514858 2.335384 2.342224 4.862635 4.488621 20 C 7.391053 4.105140 2.351971 4.136255 4.658706 21 C 5.970961 3.764673 6.074139 4.212981 1.341372 22 C 1.717605 5.978134 10.132123 5.149397 5.873145 23 C 7.476081 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597591 11.121872 5.186150 6.576409 25 C 7.105472 5.327733 6.582115 4.035829 2.089622 26 C 4.709789 8.687741 12.422321 6.556207 7.718363 27 C 4.970124 8.011243 11.059079 4.883548 6.617653 28 C 6.082373 9.956489 13.524234 7.469598 8.721529 29 C 6.287466 9.370199 12.278950 6.048463 7.760910 30 C 6.764311 10.267081 13.463101 7.255030 8.744107 31 C 8.194884 11.660110 14.726886 8.480745 9.978638 32 H 2.772960 2.341070 6.045161 3.301370 4.109914 33 H 3.318815 3.870901 7.431224 2.584764 2.073612 34 H 3.408562 2.281846 6.347067 3.351357 2.059488 35 H 4.370557 4.965094 6.959038 2.509496 5.183328 36 H 4.781764 3.951904 5.468828 3.085931 5.178909 37 H 3.809004 4.631958 7.075538 3.833850 5.939644 38 H 5.231724 4.594305 6.399424 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329025 3.873605 40 H 6.910521 2.573424 2.606446 5.833408 5.183469 41 H 8.348628 5.187932 2.590097 4.760245 5.460957 42 H 5.864599 3.388160 6.100497 4.883947 2.130337 43 H 2.453821 6.789134 11.090142 6.193779 6.699906 44 H 8.045498 6.330032 7.073696 4.634141 3.130760 45 H 4.441693 8.666965 12.657842 7.060166 7.985150 46 H 4.893055 7.386567 10.135368 3.942117 5.942214 47 H 6.784520 10.817271 14.517734 8.512143 9.637954 48 H 7.108815 9.843556 12.398720 6.192853 8.047466 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933843 2.250279 0.000000 9 N 7.605815 10.630782 12.598743 0.000000 10 C 3.215011 2.983338 4.495789 10.344964 0.000000 11 C 2.490622 4.463421 5.935313 10.035326 1.559848 12 C 3.543458 2.433346 3.607524 10.356003 1.545744 13 C 4.661411 3.415414 4.392591 11.794256 1.534859 14 C 3.023484 5.387397 7.021142 10.088738 2.551157 15 C 1.293053 4.906082 6.489263 8.861456 2.556738 16 C 5.502448 4.282512 4.641603 12.885316 2.569405 17 C 5.495091 3.710587 4.731102 12.199185 2.548880 18 C 1.379797 5.995185 7.735605 6.861010 4.432520 19 C 6.832971 5.202630 5.187328 14.186487 3.859096 20 C 6.827686 4.728590 5.264750 13.556331 3.840253 21 C 6.021329 2.196512 1.319623 12.187594 3.601384 22 C 2.309339 6.495602 7.940822 7.767780 4.814544 23 C 7.381509 5.363367 5.456910 14.468211 4.325069 24 C 2.456619 6.692305 8.566910 5.386746 5.534367 25 C 6.387542 1.319986 1.353158 11.659533 4.129272 26 C 3.740779 7.885837 9.651137 4.826644 6.826379 27 C 2.828671 6.456210 8.512940 4.829998 5.574917 28 C 4.874028 8.728327 10.560901 3.505542 7.917661 29 C 4.211916 7.456854 9.528322 3.508449 6.863776 30 C 5.066707 8.540205 10.508198 2.591493 7.937982 31 C 6.466827 9.667177 11.640288 1.157089 9.257714 32 H 3.324383 4.975820 6.088884 10.929000 2.141265 33 H 2.921877 2.735608 4.161714 9.370420 2.157146 34 H 4.010915 3.305702 3.916771 11.028416 2.189815 35 H 2.789736 5.287374 7.162968 9.298837 2.822642 36 H 4.059122 5.511295 6.980799 11.047471 2.769216 37 H 3.259922 6.392843 7.979894 10.142322 3.499807 38 H 3.770639 1.950288 4.081806 9.653520 1.941776 39 H 5.273541 3.574483 4.984782 11.504376 2.711062 40 H 7.560407 6.030720 5.727853 15.020416 4.719813 41 H 7.576280 5.313134 5.863338 13.978931 4.712511 42 H 6.363907 3.225817 2.147385 12.788483 4.007226 43 H 3.351265 7.356626 8.685032 7.736099 5.834639 44 H 7.100948 2.100451 2.148387 11.829668 4.965672 45 H 4.100863 8.318324 9.928649 5.628261 7.126466 46 H 2.444744 5.689875 7.832221 5.650220 4.780680 47 H 5.840291 9.688357 11.446275 3.484483 8.901480 48 H 4.840823 7.570327 9.703553 3.489457 7.181942 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902238 3.082167 0.000000 15 C 1.507609 2.899894 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844205 4.480136 17 C 3.563009 3.644049 1.393744 3.627393 4.918467 18 C 3.675400 4.422613 5.905067 4.278557 2.219602 19 C 4.432174 4.393483 2.446658 4.862205 5.814052 20 C 4.733287 4.804582 2.435015 4.684627 6.165404 21 C 4.900763 2.535537 3.615914 6.121890 5.427466 22 C 3.916007 4.576063 6.192784 4.752212 2.437116 23 C 5.060804 5.081194 2.790246 5.191200 6.517448 24 C 4.939408 5.530772 7.036629 5.330410 3.584172 25 C 5.646420 3.479898 4.221153 6.572850 6.157396 26 C 6.166608 6.682085 8.333412 6.593442 4.727560 27 C 5.211161 5.747844 7.034551 5.380264 4.114446 28 C 7.354621 7.797355 9.430515 7.667561 5.972631 29 C 6.571058 7.010551 8.300517 6.648704 5.498392 30 C 7.532647 7.944684 9.420306 7.695688 6.299093 31 C 8.911416 9.267214 10.721578 9.006384 7.714853 32 H 1.093124 2.826301 2.624747 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141505 2.579858 34 H 2.758331 1.088596 2.834567 4.233023 3.100821 35 H 2.162070 4.168411 3.552932 1.089488 2.739091 36 H 2.173475 4.245184 2.716283 1.091656 3.442573 37 H 2.164986 4.701467 4.021584 1.092157 2.716924 38 H 3.223483 2.416015 2.742483 3.769916 3.755752 39 H 3.750590 3.880420 2.126387 3.626153 4.949023 40 H 5.142542 5.073631 3.421957 5.642344 6.450189 41 H 5.617354 5.715877 3.420722 5.387359 7.026752 42 H 5.086885 2.874596 3.924001 6.397670 5.602751 43 H 4.950645 5.457027 7.195031 5.791827 3.496425 44 H 6.496964 4.463366 5.019265 7.290402 7.000798 45 H 6.353405 6.877764 8.607188 6.892685 4.856995 46 H 4.553383 5.128076 6.179792 4.627263 3.701630 47 H 8.295336 8.709875 10.418298 8.638859 6.870418 48 H 7.031992 7.427412 8.542406 6.982371 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627020 6.821511 0.000000 19 C 1.381618 2.780970 7.984090 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729310 4.310812 6.798847 4.487953 4.987992 22 C 6.646701 7.297454 1.365057 7.992966 8.555848 23 C 2.360680 2.383025 8.638071 1.384177 1.383112 24 C 7.898359 7.798468 1.474481 9.249579 9.165307 25 C 4.861950 4.345266 7.250914 5.529774 5.066681 26 C 9.112478 9.156486 2.509589 10.475899 10.518605 27 C 8.083716 7.567623 2.480818 9.389346 8.941246 28 C 10.302021 10.145725 3.778048 11.659426 11.522397 29 C 9.400967 8.732638 3.759061 10.690186 10.097035 30 C 10.435945 9.960619 4.269541 11.761408 11.335897 31 C 11.783954 11.180484 5.703928 13.095578 12.546962 32 H 2.732618 3.834480 4.309850 3.952145 4.793972 33 H 4.128556 4.489985 3.600760 5.458342 5.742156 34 H 2.888382 4.132013 4.740882 4.163709 5.122269 35 H 4.573346 3.848966 4.086575 5.597093 5.005716 36 H 3.398203 2.998779 5.344252 4.179525 3.846824 37 H 4.559796 4.625170 4.298087 5.519360 5.571657 38 H 4.022767 2.918530 4.926476 5.081351 4.236775 39 H 3.344957 1.082604 6.620736 3.863494 2.147659 40 H 2.150446 3.863213 8.629089 1.082296 3.405801 41 H 3.832449 2.164096 8.927928 3.393704 1.083075 42 H 3.660753 4.801638 7.060709 4.346302 5.358956 43 H 7.565800 8.337009 2.207954 8.900162 9.581538 44 H 5.748215 4.895786 7.966432 6.310725 5.522873 45 H 9.241561 9.551492 2.739007 10.604803 10.885636 46 H 7.313433 6.601675 2.664370 8.576625 7.966108 47 H 11.237178 11.178218 4.653450 12.602201 12.552817 48 H 9.734350 8.808973 4.626269 10.970956 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868479 0.000000 23 C 5.043319 8.835294 0.000000 24 C 7.775636 2.538227 9.791867 0.000000 25 C 2.087989 7.680935 5.595088 7.925360 0.000000 26 C 8.844675 3.029944 11.092071 1.398755 9.069880 27 C 7.889186 3.766725 9.742779 1.398227 7.678668 28 C 9.864746 4.410949 12.192866 2.419302 9.875378 29 C 9.015189 4.948613 10.974844 2.418631 8.610358 30 C 9.945629 5.212612 12.144155 2.795255 9.669824 31 C 11.167765 6.623554 13.418106 4.229659 10.739231 32 H 4.940918 4.218813 4.815514 5.690457 6.035511 33 H 3.203844 3.832665 6.120534 4.605602 3.871773 34 H 2.648080 4.578723 5.108106 5.994918 4.136968 35 H 6.393211 4.854218 5.749678 4.886789 6.519109 36 H 6.153599 5.777891 4.341770 6.391559 6.577654 37 H 7.003253 4.628224 5.943326 5.360829 7.591878 38 H 3.702629 5.675488 5.133689 5.598718 3.171080 39 H 4.708125 7.286809 3.369637 7.427941 4.306948 40 H 4.986904 8.486810 2.159289 9.959125 6.266771 41 H 5.781252 9.433181 2.138943 9.846524 5.544531 42 H 1.080659 6.923225 5.139284 8.155078 3.146952 43 H 7.607675 1.079181 9.805848 2.942458 8.489476 44 H 3.132014 8.509069 6.182842 8.500610 1.080530 45 H 9.029459 2.734908 11.337361 2.159061 9.482328 46 H 7.255351 4.024908 8.833431 2.140989 6.933393 47 H 10.735264 5.073702 13.185214 3.402323 10.807147 48 H 9.313670 5.888650 11.124708 3.401640 8.674752 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809176 6.133868 8.073757 7.511007 8.384841 33 H 5.709566 4.866071 6.793943 6.099903 6.965672 34 H 7.037250 6.422613 8.245234 7.725845 8.553160 35 H 6.208873 4.685984 7.148643 5.868616 7.006731 36 H 7.673287 6.362470 8.730103 7.598734 8.701656 37 H 6.500633 5.568201 7.600444 6.816582 7.742340 38 H 6.934381 5.214785 7.774879 6.282910 7.495159 39 H 8.815341 7.018256 9.696793 8.090660 9.378243 40 H 11.126203 10.208068 12.358843 11.536314 12.551047 41 H 11.224222 9.494981 12.156487 10.573960 11.864486 42 H 9.154286 8.433529 10.255796 9.616145 10.469707 43 H 2.921024 4.307779 4.254800 5.307920 5.290330 44 H 9.644642 8.103544 10.338562 8.912501 10.006103 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282708 3.277215 0.000000 34 H 9.915819 2.613043 1.778631 0.000000 35 H 8.253186 3.057150 4.231614 4.726586 0.000000 36 H 9.984732 2.502767 4.713975 4.540452 1.774279 37 H 9.057438 2.480724 4.851977 4.875154 1.772862 38 H 8.660183 4.038193 2.586022 3.467531 3.459951 39 H 10.528912 4.291887 4.529121 4.591823 3.529987 40 H 13.912158 4.480253 6.133127 4.639568 6.470652 41 H 13.013105 5.771298 6.598840 6.124998 5.566027 42 H 11.739001 4.899331 3.588771 2.548361 6.825087 43 H 6.630669 5.153877 4.677165 5.364081 5.908643 44 H 10.977080 6.968152 4.766741 5.188991 7.119654 45 H 4.581282 6.841826 5.931445 7.069505 6.667503 46 H 4.598915 5.560685 4.360139 5.905353 3.838109 47 H 2.670947 8.953420 7.691457 9.091718 8.164375 48 H 2.672875 8.037529 6.577103 8.241402 6.090530 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971629 4.804888 0.000000 39 H 3.128699 4.680004 2.435969 0.000000 40 H 4.990815 6.172187 6.056490 4.945695 0.000000 41 H 4.505571 6.271617 4.790542 2.501493 4.290932 42 H 6.420817 7.176789 4.530119 5.371954 4.624091 43 H 6.813189 5.588187 6.670882 8.347804 9.325422 44 H 7.261049 8.340700 3.696198 4.694895 7.081773 45 H 7.979209 6.701716 7.471966 9.321998 11.165778 46 H 5.535918 4.965299 4.288079 5.996065 9.448510 47 H 9.713295 8.508978 8.810414 10.755620 13.263507 48 H 7.846799 7.236330 6.354703 8.060408 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240447 0.000000 43 H 10.477867 7.589864 0.000000 44 H 5.812861 4.161989 9.319753 0.000000 45 H 11.661213 9.215368 2.264165 10.139477 0.000000 46 H 8.474620 7.866729 4.773332 7.332988 4.286455 47 H 13.207989 11.078369 4.708019 11.277671 2.455119 48 H 10.516647 10.006857 6.327836 8.855359 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2997575956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000943 -0.000000688 2 9 0.000000111 -0.000000868 -0.000000168 3 9 -0.000000014 0.000000191 -0.000000071 4 8 -0.000000100 0.000000469 0.000000207 5 7 -0.000000034 -0.000000304 0.000000919 6 7 0.000000078 0.000000018 -0.000000429 7 7 -0.000000241 0.000000058 0.000001157 8 7 -0.000000245 -0.000000512 0.000001650 9 7 -0.000000069 0.000001039 0.000000019 10 6 -0.000000021 -0.000000019 -0.000000087 11 6 0.000000080 -0.000000146 -0.000000516 12 6 0.000000036 -0.000000449 0.000000451 13 6 -0.000000003 0.000000045 -0.000000071 14 6 0.000000052 0.000000318 -0.000000882 15 6 0.000000049 -0.000000384 -0.000000540 16 6 0.000000132 -0.000000344 -0.000000182 17 6 -0.000000047 0.000000504 0.000000130 18 6 0.000000182 -0.000000265 -0.000000419 19 6 0.000000039 -0.000000355 -0.000000082 20 6 0.000000008 0.000000603 0.000000057 21 6 -0.000000110 -0.000000652 0.000001241 22 6 0.000000142 -0.000000839 -0.000000658 23 6 -0.000000067 0.000000171 -0.000000132 24 6 0.000000017 -0.000000012 -0.000000376 25 6 -0.000000005 0.000000056 0.000001596 26 6 0.000000037 -0.000000246 -0.000000444 27 6 0.000000007 0.000000487 -0.000000147 28 6 0.000000071 0.000000024 -0.000000362 29 6 -0.000000094 0.000000767 -0.000000084 30 6 -0.000000066 0.000000512 -0.000000157 31 6 -0.000000172 0.000000791 0.000000006 32 1 0.000000132 -0.000000441 -0.000000677 33 1 -0.000000011 -0.000000458 0.000000444 34 1 0.000000061 -0.000000834 0.000000308 35 1 0.000000019 0.000000651 -0.000000796 36 1 0.000000072 0.000000453 -0.000000928 37 1 0.000000133 0.000000211 -0.000001302 38 1 -0.000000128 0.000000444 0.000000545 39 1 -0.000000155 0.000000835 0.000000195 40 1 0.000000082 -0.000000670 -0.000000214 41 1 -0.000000126 0.000000944 0.000000153 42 1 0.000000011 -0.000001068 0.000001077 43 1 0.000000208 -0.000001119 -0.000000636 44 1 -0.000000276 0.000000321 0.000001897 45 1 0.000000156 -0.000000647 -0.000000582 46 1 -0.000000050 0.000000681 -0.000000118 47 1 0.000000065 -0.000000173 -0.000000396 48 1 -0.000000140 0.000001155 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000524 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 0.000000025 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 31 DE= -2.96D-11 DEPred=-3.83D-11 R= 7.71D-01 Trust test= 7.71D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00130 0.00290 0.00329 0.00457 0.00540 Eigenvalues --- 0.00828 0.00989 0.01191 0.01511 0.01538 Eigenvalues --- 0.01840 0.01908 0.01959 0.02102 0.02124 Eigenvalues --- 0.02173 0.02180 0.02196 0.02212 0.02226 Eigenvalues --- 0.02229 0.02233 0.02238 0.02256 0.02269 Eigenvalues --- 0.02286 0.02304 0.02312 0.02333 0.02433 Eigenvalues --- 0.02518 0.02542 0.02709 0.02919 0.03908 Eigenvalues --- 0.04854 0.04900 0.05400 0.05496 0.05604 Eigenvalues --- 0.05680 0.05879 0.05943 0.06432 0.06547 Eigenvalues --- 0.07200 0.08273 0.08435 0.09420 0.12295 Eigenvalues --- 0.14447 0.15044 0.15796 0.15924 0.15995 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16016 0.16085 0.16103 0.16642 0.17039 Eigenvalues --- 0.17848 0.19074 0.20467 0.21989 0.22264 Eigenvalues --- 0.22796 0.22966 0.23411 0.24096 0.24125 Eigenvalues --- 0.24296 0.24681 0.24874 0.24993 0.25036 Eigenvalues --- 0.25191 0.25760 0.26006 0.26732 0.27374 Eigenvalues --- 0.27720 0.28722 0.28870 0.29710 0.31544 Eigenvalues --- 0.32041 0.32712 0.33498 0.34560 0.34620 Eigenvalues --- 0.34702 0.34748 0.34953 0.35077 0.35203 Eigenvalues --- 0.35506 0.35519 0.35567 0.35618 0.35632 Eigenvalues --- 0.35697 0.35730 0.35759 0.35938 0.36180 Eigenvalues --- 0.36260 0.40441 0.42204 0.42367 0.42842 Eigenvalues --- 0.43199 0.44099 0.45089 0.46147 0.46202 Eigenvalues --- 0.47069 0.47137 0.47725 0.47929 0.48104 Eigenvalues --- 0.48500 0.49322 0.49788 0.50563 0.52252 Eigenvalues --- 0.52994 0.53375 0.55072 0.56248 0.61404 Eigenvalues --- 0.64688 0.66009 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.63483691D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29808079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 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0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 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-0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.861019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759760 2.566662 2 9 0 -3.543443 -1.054996 1.754656 3 9 0 -7.013413 -1.082248 -1.381391 4 8 0 -0.862331 0.244467 -1.287222 5 7 0 -2.099013 2.037832 0.691470 6 7 0 1.536898 -1.035416 0.247051 7 7 0 -1.809544 2.731363 -0.433540 8 7 0 -3.459830 3.749823 0.707972 9 7 0 8.612162 1.017469 -1.643640 10 6 0 -1.548990 -0.227381 -0.153789 11 6 0 -0.892901 -1.582432 0.254267 12 6 0 -1.400876 0.801086 0.990607 13 6 0 -3.031320 -0.457730 -0.478489 14 6 0 -0.803455 -2.536952 -0.940210 15 6 0 0.470508 -1.411115 0.874467 16 6 0 -3.957856 -0.859273 0.478603 17 6 0 -3.517296 -0.278536 -1.772413 18 6 0 2.641095 -0.992009 1.073310 19 6 0 -5.295858 -1.076190 0.211084 20 6 0 -4.853222 -0.484088 -2.093814 21 6 0 -3.086798 2.660117 1.352017 22 6 0 2.395866 -1.350563 2.367406 23 6 0 -5.720544 -0.879297 -1.091537 24 6 0 3.935178 -0.570505 0.506056 25 6 0 -2.652971 3.745238 -0.378303 26 6 0 5.119438 -0.637666 1.247362 27 6 0 3.985947 -0.089341 -0.805791 28 6 0 6.322552 -0.229880 0.699569 29 6 0 5.185178 0.320077 -1.363206 30 6 0 6.361192 0.252959 -0.611894 31 6 0 7.606791 0.676048 -1.183732 32 1 0 -1.543586 -2.021501 1.015021 33 1 0 -0.341138 1.025301 1.121027 34 1 0 -1.805776 0.414228 1.924116 35 1 0 -0.140029 -2.123298 -1.698986 36 1 0 -1.788617 -2.697636 -1.382195 37 1 0 -0.408857 -3.503388 -0.619114 38 1 0 -1.035538 1.201902 -1.363752 39 1 0 -2.814128 0.022672 -2.538481 40 1 0 -5.978578 -1.386694 0.991369 41 1 0 -5.223754 -0.343260 -3.101745 42 1 0 -3.491558 2.291203 2.283625 43 1 0 3.081602 -1.391275 3.199716 44 1 0 -2.680966 4.504521 -1.146581 45 1 0 5.108603 -1.019424 2.261929 46 1 0 3.068347 -0.041262 -1.378710 47 1 0 7.236040 -0.286113 1.280156 48 1 0 5.216725 0.693742 -2.380200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629872 4.257932 6.293238 0.000000 5 N 5.098638 3.575238 6.179238 2.942917 0.000000 6 N 2.557510 5.299351 8.704127 3.122242 4.781444 7 N 5.972422 4.704372 6.520912 2.794751 1.352932 8 N 7.172582 4.918214 6.351559 4.797428 2.187009 9 N 9.349650 12.790710 15.768201 9.512654 11.010138 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091073 6.355016 2.390540 3.840854 12 C 3.691039 2.935882 6.377609 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118985 6.393308 2.803601 5.026878 15 C 1.748576 4.124726 7.823435 3.031553 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448743 17 C 6.256458 3.611618 3.608557 2.749142 3.667126 18 C 2.536731 6.222276 9.962090 4.401702 5.638649 19 C 6.514865 2.335384 2.342224 4.862634 4.488621 20 C 7.391055 4.105140 2.351971 4.136254 4.658708 21 C 5.970967 3.764666 6.074136 4.212979 1.341372 22 C 1.717605 5.978145 10.132127 5.149395 5.873152 23 C 7.476085 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597599 11.121870 5.186147 6.576417 25 C 7.105474 5.327730 6.582117 4.035830 2.089622 26 C 4.709789 8.687751 12.422321 6.556206 7.718377 27 C 4.970124 8.011248 11.059073 4.883545 6.617658 28 C 6.082373 9.956499 13.524233 7.469597 8.721544 29 C 6.287466 9.370204 12.278944 6.048459 7.760916 30 C 6.764311 10.267089 13.463097 7.255028 8.744118 31 C 8.194884 11.660118 14.726881 8.480743 9.978650 32 H 2.772960 2.341072 6.045163 3.301370 4.109911 33 H 3.318817 3.870902 7.431226 2.584764 2.073611 34 H 3.408567 2.281846 6.347070 3.351357 2.059488 35 H 4.370556 4.965092 6.959027 2.509498 5.183329 36 H 4.781763 3.951900 5.468818 3.085936 5.178908 37 H 3.809001 4.631958 7.075532 3.833852 5.939644 38 H 5.231722 4.594305 6.399425 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873608 40 H 6.910530 2.573424 2.606446 5.833408 5.183468 41 H 8.348628 5.187932 2.590097 4.760244 5.460960 42 H 5.864606 3.388149 6.100490 4.883944 2.130337 43 H 2.453821 6.789147 11.090148 6.193777 6.699914 44 H 8.045499 6.330029 7.073699 4.634142 3.130760 45 H 4.441693 8.666977 12.657843 7.060166 7.985166 46 H 4.893055 7.386569 10.135361 3.942112 5.942212 47 H 6.784520 10.817282 14.517733 8.512142 9.637972 48 H 7.108814 9.843560 12.398711 6.192849 8.047469 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933848 2.250279 0.000000 9 N 7.605815 10.630791 12.598762 0.000000 10 C 3.215011 2.983339 4.495786 10.344966 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543462 2.433346 3.607524 10.356013 1.545744 13 C 4.661410 3.415416 4.392587 11.794255 1.534859 14 C 3.023483 5.387399 7.021138 10.088735 2.551157 15 C 1.293053 4.906082 6.489265 8.861456 2.556739 16 C 5.502450 4.282513 4.641596 12.885318 2.569405 17 C 5.495087 3.710592 4.731099 12.199179 2.548880 18 C 1.379797 5.995189 7.735615 6.861010 4.432522 19 C 6.832971 5.202632 5.187321 14.186487 3.859096 20 C 6.827682 4.728595 5.264747 13.556323 3.840253 21 C 6.021335 2.196512 1.319623 12.187613 3.601382 22 C 2.309339 6.495605 7.940833 7.767780 4.814546 23 C 7.381508 5.363370 5.456905 14.468207 4.325069 24 C 2.456619 6.692310 8.566922 5.386746 5.534369 25 C 6.387544 1.319986 1.353158 11.659546 4.129272 26 C 3.740778 7.885847 9.651157 4.826643 6.826382 27 C 2.828671 6.456211 8.512946 4.829998 5.574917 28 C 4.874028 8.728337 10.560923 3.505542 7.917664 29 C 4.211916 7.456857 9.528331 3.508449 6.863776 30 C 5.066707 8.540212 10.508215 2.591493 7.937983 31 C 6.466827 9.667185 11.640306 1.157089 9.257715 32 H 3.324383 4.975819 6.088880 10.929000 2.141265 33 H 2.921883 2.735606 4.161716 9.370433 2.157146 34 H 4.010920 3.305702 3.916771 11.028428 2.189815 35 H 2.789736 5.287378 7.162966 9.298834 2.822642 36 H 4.059121 5.511299 6.980794 11.047469 2.769217 37 H 3.259921 6.392845 7.979891 10.142316 3.499807 38 H 3.770637 1.950289 4.081805 9.653521 1.941776 39 H 5.273534 3.574489 4.984781 11.504367 2.711061 40 H 7.560409 6.030721 5.727846 15.020418 4.719814 41 H 7.576274 5.313140 5.863336 13.978920 4.712511 42 H 6.363914 3.225817 2.147385 12.788505 4.007222 43 H 3.351265 7.356630 8.685045 7.736100 5.834641 44 H 7.100949 2.100451 2.148387 11.829680 4.965672 45 H 4.100862 8.318336 9.928673 5.628261 7.126470 46 H 2.444745 5.689870 7.832220 5.650219 4.780677 47 H 5.840290 9.688370 11.446301 3.484483 8.901484 48 H 4.840823 7.570327 9.703558 3.489457 7.181941 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844201 4.480139 17 C 3.563008 3.644050 1.393744 3.627387 4.918465 18 C 3.675400 4.422619 5.905068 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862200 5.814054 20 C 4.733285 4.804584 2.435015 4.684620 6.165402 21 C 4.900761 2.535537 3.615909 6.121886 5.427468 22 C 3.916007 4.576070 6.192787 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191193 6.517448 24 C 4.939407 5.530780 7.036629 5.330408 3.584172 25 C 5.646420 3.479898 4.221152 6.572851 6.157397 26 C 6.166607 6.682097 8.333414 6.593438 4.727559 27 C 5.211161 5.747849 7.034549 5.380264 4.114446 28 C 7.354621 7.797366 9.430517 7.667557 5.972630 29 C 6.571058 7.010557 8.300515 6.648704 5.498392 30 C 7.532647 7.944693 9.420306 7.695685 6.299093 31 C 8.911416 9.267224 10.721577 9.006381 7.714853 32 H 1.093124 2.826298 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141507 2.579861 34 H 2.758331 1.088596 2.834569 4.233022 3.100824 35 H 2.162070 4.168413 3.552927 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755750 39 H 3.750588 3.880421 2.126387 3.626148 4.949019 40 H 5.142543 5.073632 3.421957 5.642339 6.450192 41 H 5.617352 5.715879 3.420722 5.387352 7.026749 42 H 5.086881 2.874596 3.923994 6.397664 5.602755 43 H 4.950645 5.457034 7.195034 5.791825 3.496425 44 H 6.496964 4.463366 5.019266 7.290403 7.000798 45 H 6.353404 6.877778 8.607191 6.892679 4.856994 46 H 4.553384 5.128076 6.179788 4.627267 3.701630 47 H 8.295335 8.709889 10.418300 8.638853 6.870417 48 H 7.031992 7.427416 8.542403 6.982373 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821508 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729304 4.310809 6.798857 4.487947 4.987989 22 C 6.646707 7.297453 1.365057 7.992973 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798464 1.474481 9.249581 9.165303 25 C 4.861948 4.345269 7.250919 5.529774 5.066684 26 C 9.112484 9.156484 2.509589 10.475903 10.518602 27 C 8.083716 7.567616 2.480818 9.389345 8.941239 28 C 10.302026 10.145722 3.778048 11.659429 11.522393 29 C 9.400968 8.732631 3.759061 10.690185 10.097027 30 C 10.435948 9.960614 4.269541 11.761409 11.335891 31 C 11.783956 11.180478 5.703927 13.095579 12.546955 32 H 2.732621 3.834481 4.309851 3.952147 4.793974 33 H 4.128557 4.489986 3.600768 5.458343 5.742157 34 H 2.888384 4.132015 4.740890 4.163711 5.122271 35 H 4.573342 3.848957 4.086574 5.597086 5.005706 36 H 3.398197 2.998774 5.344251 4.179517 3.846817 37 H 4.559793 4.625166 4.298084 5.519356 5.571651 38 H 4.022767 2.918531 4.926475 5.081351 4.236775 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150447 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660744 4.801632 7.060721 4.346293 5.358951 43 H 7.565808 8.337009 2.207954 8.900170 9.581539 44 H 5.748214 4.895789 7.966436 6.310725 5.522877 45 H 9.241568 9.551490 2.739007 10.604810 10.885635 46 H 7.313432 6.601667 2.664370 8.576622 7.966099 47 H 11.237184 11.178215 4.653450 12.602206 12.552814 48 H 9.734349 8.808965 4.626268 10.970953 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043315 8.835298 0.000000 24 C 7.775649 2.538227 9.791866 0.000000 25 C 2.087990 7.680941 5.595090 7.925367 0.000000 26 C 8.844695 3.029945 11.092071 1.398755 9.069894 27 C 7.889193 3.766725 9.742775 1.398227 7.678670 28 C 9.864767 4.410949 12.192865 2.419302 9.875392 29 C 9.015199 4.948613 10.974839 2.418631 8.610362 30 C 9.945646 5.212612 12.144152 2.795255 9.669835 31 C 11.167783 6.623554 13.418102 4.229659 10.739243 32 H 4.940913 4.218813 4.815516 5.690457 6.035509 33 H 3.203846 3.832672 6.120535 4.605612 3.871773 34 H 2.648081 4.578732 5.108109 5.994927 4.136968 35 H 6.393209 4.854217 5.749669 4.886787 6.519110 36 H 6.153593 5.777889 4.341761 6.391558 6.577654 37 H 7.003250 4.628220 5.943321 5.360825 7.591878 38 H 3.702628 5.675487 5.133690 5.598717 3.171081 39 H 4.708124 7.286805 3.369636 7.427934 4.306952 40 H 4.986897 8.486819 2.159289 9.959130 6.266769 41 H 5.781250 9.433179 2.138943 9.846517 5.544536 42 H 1.080659 6.923239 5.139277 8.155093 3.146953 43 H 7.607689 1.079181 9.805853 2.942458 8.489483 44 H 3.132014 8.509073 6.182844 8.500615 1.080530 45 H 9.029483 2.734908 11.337363 2.159061 9.482345 46 H 7.255351 4.024908 8.833424 2.140989 6.933389 47 H 10.735289 5.073702 13.185214 3.402323 10.807166 48 H 9.313676 5.888649 11.124701 3.401640 8.674753 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073756 7.511007 8.384840 33 H 5.709580 4.866078 6.793958 6.099911 6.965684 34 H 7.037263 6.422619 8.245247 7.725852 8.553171 35 H 6.208869 4.685985 7.148639 5.868616 7.006728 36 H 7.673283 6.362471 8.730098 7.598735 8.701653 37 H 6.500625 5.568201 7.600436 6.816581 7.742335 38 H 6.934383 5.214782 7.774881 6.282908 7.495159 39 H 8.815334 7.018247 9.696786 8.090650 9.378234 40 H 11.126209 10.208069 12.358849 11.536314 12.551050 41 H 11.224216 9.494971 12.156480 10.573949 11.864477 42 H 9.154309 8.433538 10.255820 9.616157 10.469726 43 H 2.921025 4.307779 4.254801 5.307920 5.290330 44 H 9.644654 8.103544 10.338576 8.912504 10.006113 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282720 3.277213 0.000000 34 H 9.915830 2.613039 1.778631 0.000000 35 H 8.253183 3.057151 4.231618 4.726586 0.000000 36 H 9.984729 2.502766 4.713976 4.540450 1.774279 37 H 9.057432 2.480724 4.851978 4.875153 1.772862 38 H 8.660184 4.038193 2.586021 3.467531 3.459953 39 H 10.528903 4.291887 4.529121 4.591825 3.529978 40 H 13.912161 4.480256 6.133129 4.639570 6.470646 41 H 13.013095 5.771299 6.598841 6.125001 5.566015 42 H 11.739022 4.899324 3.588773 2.548361 6.825083 43 H 6.630669 5.153877 4.677172 5.364091 5.908641 44 H 10.977091 6.968151 4.766741 5.188991 7.119655 45 H 4.581282 6.841825 5.931461 7.069520 6.667497 46 H 4.598915 5.560686 4.360141 5.905354 3.838115 47 H 2.670947 8.953419 7.691473 9.091733 8.164369 48 H 2.672875 8.037530 6.577109 8.241407 6.090532 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971633 4.804890 0.000000 39 H 3.128697 4.680000 2.435971 0.000000 40 H 4.990806 6.172183 6.056490 4.945695 0.000000 41 H 4.505564 6.271610 4.790542 2.501493 4.290932 42 H 6.420807 7.176784 4.530118 5.371950 4.624081 43 H 6.813187 5.588182 6.670881 8.347801 9.325432 44 H 7.261051 8.340701 3.696199 4.694900 7.081772 45 H 7.979203 6.701705 7.471969 9.321994 11.165787 46 H 5.535922 4.965304 4.288072 5.996055 9.448509 47 H 9.713290 8.508968 8.810417 10.755614 13.263515 48 H 7.846801 7.236332 6.354699 8.060397 11.875627 41 42 43 44 45 41 H 0.000000 42 H 6.240442 0.000000 43 H 10.477867 7.589882 0.000000 44 H 5.812867 4.161989 9.319759 0.000000 45 H 11.661209 9.215395 2.264167 10.139492 0.000000 46 H 8.474609 7.866731 4.773331 7.332982 4.286454 47 H 13.207982 11.078397 4.708020 11.277688 2.455119 48 H 10.516635 10.006865 6.327836 8.855359 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995254413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3396 3179. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 -0.000001029 -0.000000713 2 9 0.000000144 -0.000000837 -0.000000264 3 9 -0.000000018 0.000000227 -0.000000069 4 8 -0.000000040 0.000000454 0.000000158 5 7 -0.000000113 -0.000000418 0.000000860 6 7 -0.000000012 -0.000000050 -0.000000440 7 7 -0.000000029 0.000000134 0.000001327 8 7 0.000000016 -0.000000239 0.000001779 9 7 -0.000000111 0.000001045 0.000000049 10 6 0.000000012 -0.000000039 0.000000051 11 6 0.000000049 -0.000000065 -0.000000523 12 6 -0.000000008 -0.000000456 0.000000402 13 6 -0.000000008 0.000000006 0.000000114 14 6 0.000000090 0.000000299 -0.000000887 15 6 0.000000149 -0.000000305 -0.000000568 16 6 0.000000005 -0.000000403 -0.000000111 17 6 -0.000000086 0.000000527 0.000000047 18 6 0.000000059 -0.000000349 -0.000000451 19 6 0.000000065 -0.000000322 -0.000000212 20 6 -0.000000148 0.000000580 0.000000064 21 6 -0.000000051 -0.000000738 0.000001134 22 6 0.000000152 -0.000000778 -0.000000531 23 6 0.000000036 0.000000127 0.000000046 24 6 0.000000056 -0.000000038 -0.000000356 25 6 -0.000000429 -0.000000164 0.000001454 26 6 0.000000161 -0.000000224 -0.000000425 27 6 -0.000000029 0.000000493 -0.000000239 28 6 0.000000041 0.000000083 -0.000000438 29 6 0.000000050 0.000000745 -0.000000035 30 6 0.000000010 0.000000541 -0.000000145 31 6 -0.000000242 0.000000749 0.000000020 32 1 0.000000118 -0.000000462 -0.000000678 33 1 -0.000000008 -0.000000465 0.000000448 34 1 0.000000061 -0.000000832 0.000000254 35 1 0.000000027 0.000000652 -0.000000785 36 1 0.000000052 0.000000438 -0.000000937 37 1 0.000000135 0.000000218 -0.000001312 38 1 -0.000000123 0.000000497 0.000000537 39 1 -0.000000100 0.000000873 0.000000144 40 1 0.000000130 -0.000000660 -0.000000256 41 1 -0.000000128 0.000000974 0.000000122 42 1 -0.000000015 -0.000001050 0.000001088 43 1 0.000000201 -0.000001081 -0.000000633 44 1 -0.000000257 0.000000324 0.000001914 45 1 0.000000127 -0.000000617 -0.000000566 46 1 -0.000000082 0.000000644 -0.000000129 47 1 0.000000024 -0.000000140 -0.000000394 48 1 -0.000000154 0.000001131 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000056 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 1.82D-11 DEPred=-1.86D-12 R=-9.77D+00 Trust test=-9.77D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00093 0.00311 0.00328 0.00460 0.00549 Eigenvalues --- 0.00837 0.00995 0.01188 0.01511 0.01547 Eigenvalues --- 0.01840 0.01872 0.01962 0.02104 0.02124 Eigenvalues --- 0.02173 0.02177 0.02194 0.02212 0.02225 Eigenvalues --- 0.02230 0.02233 0.02238 0.02258 0.02270 Eigenvalues --- 0.02286 0.02305 0.02312 0.02333 0.02462 Eigenvalues --- 0.02523 0.02541 0.02796 0.02949 0.03906 Eigenvalues --- 0.04818 0.04908 0.05473 0.05501 0.05607 Eigenvalues --- 0.05682 0.05899 0.05997 0.06414 0.06560 Eigenvalues --- 0.07146 0.08319 0.08457 0.09401 0.12216 Eigenvalues --- 0.14372 0.15023 0.15739 0.15947 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16021 0.16088 0.16103 0.16678 0.17062 Eigenvalues --- 0.17905 0.19058 0.20156 0.21990 0.22276 Eigenvalues --- 0.22812 0.23005 0.23388 0.24097 0.24132 Eigenvalues --- 0.24336 0.24674 0.24892 0.25007 0.25036 Eigenvalues --- 0.25170 0.25764 0.25992 0.26757 0.27447 Eigenvalues --- 0.27701 0.28715 0.28833 0.29719 0.31551 Eigenvalues --- 0.32056 0.32722 0.33575 0.34558 0.34605 Eigenvalues --- 0.34702 0.34752 0.34947 0.35025 0.35200 Eigenvalues --- 0.35509 0.35518 0.35571 0.35621 0.35640 Eigenvalues --- 0.35694 0.35737 0.35764 0.35944 0.36179 Eigenvalues --- 0.36304 0.40425 0.42201 0.42367 0.42847 Eigenvalues --- 0.43252 0.44124 0.45062 0.46080 0.46235 Eigenvalues --- 0.47018 0.47125 0.47730 0.47970 0.48104 Eigenvalues --- 0.48512 0.49366 0.49775 0.50614 0.52311 Eigenvalues --- 0.52991 0.53389 0.55049 0.56198 0.61398 Eigenvalues --- 0.64482 0.66098 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.62456244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05203 0.94797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 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1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05582 0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 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2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 -0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A80 2.09048 0.00000 -0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 -0.00000 0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 -0.00000 0.00000 0.00000 3.13124 D5 -2.79978 0.00000 -0.00000 0.00000 0.00000 -2.79978 D6 -0.71854 -0.00000 -0.00000 0.00000 0.00000 -0.71854 D7 1.40387 -0.00000 -0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 0.00000 -0.00000 0.00000 3.11045 D9 0.00171 -0.00000 -0.00000 0.00000 -0.00000 0.00171 D10 -0.99010 0.00000 0.00000 -0.00000 0.00000 -0.99010 D11 1.09652 0.00000 0.00000 -0.00000 0.00000 1.09652 D12 -3.12424 -0.00000 0.00000 -0.00000 0.00000 -3.12424 D13 2.11076 0.00000 0.00001 -0.00000 0.00000 2.11076 D14 -2.08581 0.00000 0.00001 -0.00000 0.00000 -2.08581 D15 -0.02339 0.00000 0.00001 -0.00000 0.00000 -0.02339 D16 -0.00630 -0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D18 -3.11066 -0.00000 -0.00000 0.00000 -0.00000 -3.11066 D19 0.03582 0.00000 -0.00000 0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 -0.00000 0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 0.00000 -0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 0.00000 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D115 3.14108 -0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000005 0.000004 NO Predicted change in Energy=-6.269049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759763 2.566660 2 9 0 -3.543442 -1.054999 1.754655 3 9 0 -7.013414 -1.082245 -1.381389 4 8 0 -0.862332 0.244466 -1.287223 5 7 0 -2.099012 2.037831 0.691470 6 7 0 1.536897 -1.035417 0.247050 7 7 0 -1.809543 2.731361 -0.433540 8 7 0 -3.459825 3.749825 0.707975 9 7 0 8.612161 1.017472 -1.643638 10 6 0 -1.548990 -0.227382 -0.153791 11 6 0 -0.892901 -1.582433 0.254264 12 6 0 -1.400875 0.801084 0.990606 13 6 0 -3.031320 -0.457730 -0.478490 14 6 0 -0.803455 -2.536953 -0.940213 15 6 0 0.470508 -1.411117 0.874465 16 6 0 -3.957856 -0.859275 0.478603 17 6 0 -3.517298 -0.278535 -1.772413 18 6 0 2.641095 -0.992010 1.073310 19 6 0 -5.295858 -1.076190 0.211085 20 6 0 -4.853224 -0.484086 -2.093813 21 6 0 -3.086794 2.660118 1.352019 22 6 0 2.395865 -1.350565 2.367405 23 6 0 -5.720545 -0.879295 -1.091535 24 6 0 3.935178 -0.570505 0.506056 25 6 0 -2.652968 3.745238 -0.378302 26 6 0 5.119436 -0.637658 1.247365 27 6 0 3.985948 -0.089348 -0.805793 28 6 0 6.322549 -0.229871 0.699572 29 6 0 5.185179 0.320070 -1.363209 30 6 0 6.361192 0.252961 -0.611893 31 6 0 7.606790 0.676050 -1.183731 32 1 0 -1.543587 -2.021503 1.015018 33 1 0 -0.341137 1.025298 1.121026 34 1 0 -1.805776 0.414226 1.924115 35 1 0 -0.140029 -2.123298 -1.698988 36 1 0 -1.788617 -2.697636 -1.382198 37 1 0 -0.408857 -3.503388 -0.619117 38 1 0 -1.035539 1.201902 -1.363752 39 1 0 -2.814130 0.022674 -2.538480 40 1 0 -5.978578 -1.386695 0.991370 41 1 0 -5.223756 -0.343256 -3.101744 42 1 0 -3.491553 2.291205 2.283628 43 1 0 3.081601 -1.391278 3.199715 44 1 0 -2.680963 4.504521 -1.146580 45 1 0 5.108600 -1.019408 2.261934 46 1 0 3.068350 -0.041276 -1.378715 47 1 0 7.236037 -0.286098 1.280162 48 1 0 5.216728 0.693729 -2.380204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629873 4.257932 6.293238 0.000000 5 N 5.098637 3.575239 6.179237 2.942917 0.000000 6 N 2.557510 5.299349 8.704128 3.122242 4.781443 7 N 5.972422 4.704373 6.520912 2.794751 1.352932 8 N 7.172581 4.918217 6.351562 4.797429 2.187009 9 N 9.349650 12.790708 15.768202 9.512654 11.010136 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091072 6.355016 2.390540 3.840854 12 C 3.691038 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118984 6.393309 2.803601 5.026878 15 C 1.748576 4.124724 7.823435 3.031553 4.304783 16 C 5.218955 1.355860 3.584093 3.730771 3.448744 17 C 6.256457 3.611618 3.608557 2.749142 3.667125 18 C 2.536731 6.222274 9.962090 4.401703 5.638648 19 C 6.514864 2.335384 2.342224 4.862634 4.488621 20 C 7.391055 4.105140 2.351971 4.136254 4.658707 21 C 5.970966 3.764669 6.074138 4.212980 1.341372 22 C 1.717605 5.978142 10.132126 5.149395 5.873150 23 C 7.476085 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597598 11.121870 5.186148 6.576415 25 C 7.105473 5.327732 6.582118 4.035830 2.089622 26 C 4.709789 8.687748 12.422321 6.556205 7.718370 27 C 4.970124 8.011248 11.059075 4.883547 6.617660 28 C 6.082373 9.956496 13.524233 7.469596 8.721538 29 C 6.287466 9.370204 12.278946 6.048461 7.760918 30 C 6.764311 10.267087 13.463097 7.255028 8.744116 31 C 8.194884 11.660117 14.726882 8.480743 9.978648 32 H 2.772960 2.341071 6.045163 3.301370 4.109912 33 H 3.318816 3.870902 7.431225 2.584764 2.073611 34 H 3.408566 2.281846 6.347069 3.351357 2.059488 35 H 4.370556 4.965092 6.959029 2.509498 5.183329 36 H 4.781763 3.951900 5.468820 3.085935 5.178908 37 H 3.809001 4.631957 7.075533 3.833852 5.939644 38 H 5.231722 4.594306 6.399425 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873607 40 H 6.910528 2.573424 2.606447 5.833408 5.183469 41 H 8.348628 5.187932 2.590097 4.760244 5.460959 42 H 5.864605 3.388153 6.100493 4.883945 2.130337 43 H 2.453821 6.789144 11.090147 6.193777 6.699912 44 H 8.045499 6.330031 7.073700 4.634142 3.130760 45 H 4.441693 8.666973 12.657843 7.060165 7.985157 46 H 4.893055 7.386571 10.135363 3.942116 5.942219 47 H 6.784520 10.817279 14.517733 8.512141 9.637963 48 H 7.108815 9.843560 12.398713 6.192852 8.047474 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933846 2.250279 0.000000 9 N 7.605815 10.630789 12.598757 0.000000 10 C 3.215011 2.983339 4.495787 10.344966 0.000000 11 C 2.490622 4.463421 5.935312 10.035325 1.559848 12 C 3.543461 2.433346 3.607524 10.356011 1.545744 13 C 4.661410 3.415416 4.392589 11.794255 1.534859 14 C 3.023484 5.387399 7.021140 10.088735 2.551157 15 C 1.293053 4.906082 6.489265 8.861456 2.556739 16 C 5.502450 4.282513 4.641599 12.885318 2.569405 17 C 5.495088 3.710590 4.731101 12.199180 2.548880 18 C 1.379797 5.995187 7.735612 6.861010 4.432521 19 C 6.832971 5.202632 5.187325 14.186487 3.859096 20 C 6.827683 4.728594 5.264749 13.556324 3.840253 21 C 6.021333 2.196512 1.319623 12.187608 3.601383 22 C 2.309339 6.495604 7.940830 7.767780 4.814545 23 C 7.381508 5.363370 5.456908 14.468207 4.325069 24 C 2.456619 6.692308 8.566918 5.386746 5.534368 25 C 6.387543 1.319986 1.353158 11.659542 4.129272 26 C 3.740779 7.885841 9.651148 4.826643 6.826381 27 C 2.828670 6.456214 8.512948 4.829998 5.574918 28 C 4.874028 8.728332 10.560914 3.505542 7.917662 29 C 4.211916 7.456860 9.528332 3.508449 6.863777 30 C 5.066707 8.540210 10.508210 2.591493 7.937983 31 C 6.466827 9.667183 11.640301 1.157089 9.257715 32 H 3.324383 4.975819 6.088881 10.929000 2.141265 33 H 2.921882 2.735607 4.161715 9.370431 2.157146 34 H 4.010920 3.305702 3.916771 11.028426 2.189815 35 H 2.789737 5.287377 7.162967 9.298835 2.822641 36 H 4.059122 5.511298 6.980796 11.047469 2.769216 37 H 3.259922 6.392845 7.979892 10.142317 3.499807 38 H 3.770637 1.950289 4.081805 9.653521 1.941776 39 H 5.273536 3.574487 4.984782 11.504369 2.711061 40 H 7.560408 6.030722 5.727850 15.020418 4.719814 41 H 7.576275 5.313138 5.863338 13.978922 4.712511 42 H 6.363912 3.225817 2.147385 12.788500 4.007223 43 H 3.351265 7.356629 8.685042 7.736100 5.834641 44 H 7.100948 2.100451 2.148387 11.829677 4.965672 45 H 4.100863 8.318327 9.928659 5.628261 7.126468 46 H 2.444744 5.689878 7.832227 5.650219 4.780680 47 H 5.840290 9.688362 11.446289 3.484483 8.901482 48 H 4.840823 7.570332 9.703563 3.489457 7.181943 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082165 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844202 4.480139 17 C 3.563008 3.644050 1.393744 3.627389 4.918465 18 C 3.675400 4.422618 5.905068 4.278557 2.219603 19 C 4.432174 4.393484 2.446658 4.862201 5.814054 20 C 4.733285 4.804583 2.435015 4.684622 6.165402 21 C 4.900762 2.535537 3.615912 6.121888 5.427468 22 C 3.916007 4.576068 6.192787 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191195 6.517449 24 C 4.939408 5.530778 7.036629 5.330409 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157396 26 C 6.166607 6.682092 8.333413 6.593441 4.727560 27 C 5.211161 5.747851 7.034550 5.380263 4.114445 28 C 7.354621 7.797362 9.430516 7.667559 5.972631 29 C 6.571058 7.010558 8.300516 6.648703 5.498392 30 C 7.532647 7.944692 9.420306 7.695686 6.299093 31 C 8.911416 9.267222 10.721577 9.006382 7.714853 32 H 1.093124 2.826298 2.624748 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141507 2.579860 34 H 2.758331 1.088596 2.834568 4.233023 3.100824 35 H 2.162070 4.168413 3.552928 1.089489 2.739091 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755750 39 H 3.750588 3.880421 2.126387 3.626150 4.949020 40 H 5.142542 5.073632 3.421957 5.642340 6.450191 41 H 5.617353 5.715878 3.420722 5.387354 7.026750 42 H 5.086883 2.874596 3.923997 6.397666 5.602754 43 H 4.950645 5.457033 7.195034 5.791825 3.496425 44 H 6.496964 4.463366 5.019266 7.290403 7.000798 45 H 6.353405 6.877771 8.607189 6.892684 4.856995 46 H 4.553383 5.128082 6.179791 4.627263 3.701630 47 H 8.295335 8.709883 10.418298 8.638857 6.870418 48 H 7.031992 7.427419 8.542405 6.982370 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729307 4.310810 6.798855 4.487950 4.987991 22 C 6.646706 7.297453 1.365057 7.992971 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898362 7.798465 1.474481 9.249581 9.165304 25 C 4.861950 4.345269 7.250917 5.529775 5.066684 26 C 9.112482 9.156484 2.509589 10.475902 10.518603 27 C 8.083717 7.567618 2.480818 9.389346 8.941240 28 C 10.302024 10.145722 3.778048 11.659428 11.522393 29 C 9.400968 8.732633 3.759061 10.690186 10.097029 30 C 10.435947 9.960615 4.269541 11.761409 11.335892 31 C 11.783956 11.180479 5.703927 13.095579 12.546957 32 H 2.732620 3.834481 4.309851 3.952147 4.793974 33 H 4.128556 4.489985 3.600766 5.458343 5.742157 34 H 2.888383 4.132014 4.740889 4.163710 5.122270 35 H 4.573342 3.848959 4.086575 5.597087 5.005708 36 H 3.398198 2.998776 5.344252 4.179518 3.846819 37 H 4.559794 4.625168 4.298085 5.519357 5.571653 38 H 4.022767 2.918531 4.926475 5.081352 4.236775 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660748 4.801634 7.060718 4.346297 5.358953 43 H 7.565807 8.337009 2.207954 8.900169 9.581539 44 H 5.748215 4.895789 7.966434 6.310726 5.522877 45 H 9.241565 9.551490 2.739007 10.604808 10.885635 46 H 7.313434 6.601669 2.664370 8.576624 7.966101 47 H 11.237182 11.178215 4.653450 12.602204 12.552814 48 H 9.734350 8.808967 4.626268 10.970955 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043317 8.835297 0.000000 24 C 7.775645 2.538227 9.791866 0.000000 25 C 2.087989 7.680939 5.595091 7.925364 0.000000 26 C 8.844686 3.029944 11.092071 1.398755 9.069886 27 C 7.889195 3.766725 9.742776 1.398227 7.678673 28 C 9.864758 4.410949 12.192865 2.419302 9.875385 29 C 9.015199 4.948613 10.974840 2.418631 8.610364 30 C 9.945642 5.212613 12.144152 2.795255 9.669832 31 C 11.167779 6.623555 13.418103 4.229659 10.739240 32 H 4.940914 4.218813 4.815516 5.690457 6.035510 33 H 3.203845 3.832670 6.120534 4.605610 3.871773 34 H 2.648081 4.578731 5.108108 5.994926 4.136968 35 H 6.393210 4.854217 5.749670 4.886788 6.519110 36 H 6.153595 5.777890 4.341763 6.391559 6.577655 37 H 7.003251 4.628221 5.943322 5.360826 7.591878 38 H 3.702628 5.675486 5.133690 5.598717 3.171081 39 H 4.708125 7.286806 3.369636 7.427935 4.306951 40 H 4.986901 8.486817 2.159289 9.959129 6.266771 41 H 5.781251 9.433180 2.138943 9.846519 5.544536 42 H 1.080659 6.923236 5.139280 8.155089 3.146953 43 H 7.607686 1.079181 9.805852 2.942458 8.489481 44 H 3.132014 8.509072 6.182845 8.500613 1.080530 45 H 9.029470 2.734908 11.337362 2.159061 9.482333 46 H 7.255358 4.024908 8.833426 2.140989 6.933397 47 H 10.735277 5.073702 13.185214 3.402323 10.807155 48 H 9.313680 5.888650 11.124703 3.401640 8.674759 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073757 7.511006 8.384841 33 H 5.709574 4.866080 6.793952 6.099913 6.965682 34 H 7.037258 6.422621 8.245243 7.725854 8.553169 35 H 6.208872 4.685983 7.148642 5.868614 7.006729 36 H 7.673286 6.362470 8.730101 7.598733 8.701654 37 H 6.500630 5.568199 7.600440 6.816579 7.742336 38 H 6.934380 5.214784 7.774879 6.282910 7.495158 39 H 8.815335 7.018249 9.696787 8.090653 9.378236 40 H 11.126207 10.208070 12.358848 11.536315 12.551049 41 H 11.224217 9.494973 12.156481 10.573951 11.864479 42 H 9.154300 8.433539 10.255811 9.616157 10.469722 43 H 2.921024 4.307779 4.254800 5.307921 5.290330 44 H 9.644646 8.103548 10.338568 8.912506 10.006110 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282718 3.277213 0.000000 34 H 9.915829 2.613040 1.778631 0.000000 35 H 8.253184 3.057151 4.231617 4.726586 0.000000 36 H 9.984730 2.502766 4.713976 4.540450 1.774279 37 H 9.057433 2.480724 4.851978 4.875153 1.772862 38 H 8.660183 4.038193 2.586021 3.467531 3.459952 39 H 10.528904 4.291887 4.529121 4.591824 3.529980 40 H 13.912160 4.480255 6.133128 4.639569 6.470646 41 H 13.013097 5.771299 6.598841 6.125000 5.566018 42 H 11.739017 4.899326 3.588772 2.548361 6.825085 43 H 6.630670 5.153877 4.677170 5.364089 5.908642 44 H 10.977087 6.968151 4.766741 5.188991 7.119655 45 H 4.581282 6.841826 5.931452 7.069514 6.667502 46 H 4.598915 5.560685 4.360147 5.905359 3.838109 47 H 2.670947 8.953420 7.691466 9.091727 8.164373 48 H 2.672875 8.037529 6.577112 8.241410 6.090528 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971632 4.804890 0.000000 39 H 3.128699 4.680001 2.435970 0.000000 40 H 4.990807 6.172183 6.056490 4.945695 0.000000 41 H 4.505566 6.271612 4.790542 2.501493 4.290932 42 H 6.420810 7.176786 4.530119 5.371952 4.624085 43 H 6.813188 5.588183 6.670881 8.347802 9.325430 44 H 7.261052 8.340701 3.696199 4.694899 7.081774 45 H 7.979208 6.701712 7.471965 9.321994 11.165784 46 H 5.535918 4.965297 4.288078 5.996058 9.448510 47 H 9.713293 8.508973 8.810414 10.755614 13.263512 48 H 7.846798 7.236327 6.354703 8.060400 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240444 0.000000 43 H 10.477867 7.589878 0.000000 44 H 5.812866 4.161989 9.319757 0.000000 45 H 11.661210 9.215382 2.264165 10.139480 0.000000 46 H 8.474611 7.866737 4.773332 7.332991 4.286455 47 H 13.207983 11.078385 4.708019 11.277677 2.455119 48 H 10.516638 10.006869 6.327837 8.855365 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995298427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2798 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000000997 -0.000000706 2 9 0.000000125 -0.000000821 -0.000000270 3 9 0.000000008 0.000000208 -0.000000074 4 8 -0.000000032 0.000000444 0.000000167 5 7 -0.000000064 -0.000000402 0.000000894 6 7 -0.000000025 -0.000000039 -0.000000465 7 7 0.000000008 0.000000166 0.000001355 8 7 -0.000000114 -0.000000350 0.000001679 9 7 -0.000000020 0.000001054 -0.000000009 10 6 0.000000007 -0.000000017 0.000000043 11 6 0.000000070 -0.000000098 -0.000000524 12 6 -0.000000009 -0.000000435 0.000000423 13 6 0.000000015 0.000000029 0.000000107 14 6 0.000000095 0.000000303 -0.000000887 15 6 0.000000148 -0.000000296 -0.000000547 16 6 -0.000000035 -0.000000409 -0.000000075 17 6 -0.000000088 0.000000529 0.000000032 18 6 0.000000025 -0.000000354 -0.000000470 19 6 0.000000097 -0.000000317 -0.000000201 20 6 -0.000000162 0.000000558 0.000000069 21 6 -0.000000073 -0.000000745 0.000001133 22 6 0.000000147 -0.000000807 -0.000000505 23 6 0.000000020 0.000000129 0.000000030 24 6 0.000000064 -0.000000026 -0.000000346 25 6 -0.000000364 -0.000000082 0.000001503 26 6 0.000000244 -0.000000268 -0.000000420 27 6 -0.000000004 0.000000582 -0.000000284 28 6 0.000000082 0.000000080 -0.000000633 29 6 0.000000201 0.000000807 0.000000065 30 6 0.000000098 0.000000562 -0.000000185 31 6 -0.000000595 0.000000643 0.000000198 32 1 0.000000117 -0.000000458 -0.000000682 33 1 -0.000000007 -0.000000469 0.000000444 34 1 0.000000068 -0.000000830 0.000000251 35 1 0.000000024 0.000000650 -0.000000787 36 1 0.000000049 0.000000439 -0.000000936 37 1 0.000000132 0.000000223 -0.000001309 38 1 -0.000000135 0.000000496 0.000000542 39 1 -0.000000097 0.000000870 0.000000140 40 1 0.000000127 -0.000000659 -0.000000261 41 1 -0.000000122 0.000000960 0.000000121 42 1 -0.000000022 -0.000001066 0.000001071 43 1 0.000000208 -0.000001093 -0.000000631 44 1 -0.000000251 0.000000324 0.000001912 45 1 0.000000125 -0.000000674 -0.000000585 46 1 -0.000000107 0.000000700 -0.000000102 47 1 -0.000000010 -0.000000208 -0.000000421 48 1 -0.000000188 0.000001164 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000074 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 1.86D-11 DEPred=-6.27D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00145 0.00268 0.00330 0.00499 0.00543 Eigenvalues --- 0.00831 0.01000 0.01186 0.01520 0.01584 Eigenvalues --- 0.01840 0.01903 0.01981 0.02104 0.02124 Eigenvalues --- 0.02173 0.02184 0.02192 0.02213 0.02227 Eigenvalues --- 0.02230 0.02234 0.02239 0.02263 0.02273 Eigenvalues --- 0.02296 0.02304 0.02312 0.02333 0.02445 Eigenvalues --- 0.02513 0.02545 0.02731 0.02912 0.03901 Eigenvalues --- 0.04882 0.04900 0.05322 0.05505 0.05602 Eigenvalues --- 0.05681 0.05877 0.05957 0.06410 0.06532 Eigenvalues --- 0.07284 0.08266 0.08419 0.09411 0.12404 Eigenvalues --- 0.14406 0.15160 0.15743 0.15925 0.15989 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16016 Eigenvalues --- 0.16025 0.16088 0.16112 0.16615 0.17102 Eigenvalues --- 0.17812 0.19100 0.20999 0.21983 0.22291 Eigenvalues --- 0.22802 0.23045 0.23369 0.24099 0.24136 Eigenvalues --- 0.24239 0.24707 0.24850 0.25011 0.25054 Eigenvalues --- 0.25214 0.25765 0.26037 0.26775 0.27377 Eigenvalues --- 0.27818 0.28749 0.28935 0.29746 0.31558 Eigenvalues --- 0.32091 0.32718 0.33509 0.34560 0.34641 Eigenvalues --- 0.34715 0.34745 0.34965 0.35138 0.35254 Eigenvalues --- 0.35506 0.35516 0.35568 0.35612 0.35640 Eigenvalues --- 0.35695 0.35740 0.35754 0.35941 0.36182 Eigenvalues --- 0.36267 0.40423 0.42178 0.42447 0.42870 Eigenvalues --- 0.43288 0.44131 0.45215 0.46155 0.46304 Eigenvalues --- 0.47113 0.47125 0.47728 0.47937 0.48108 Eigenvalues --- 0.48506 0.49308 0.49866 0.50562 0.52234 Eigenvalues --- 0.52994 0.53365 0.55085 0.56213 0.61377 Eigenvalues --- 0.64610 0.66104 1.29953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.69721553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44649 0.55351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 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1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 -0.00000 0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 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3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.175940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759763 2.566661 2 9 0 -3.543441 -1.055002 1.754655 3 9 0 -7.013415 -1.082244 -1.381387 4 8 0 -0.862331 0.244466 -1.287223 5 7 0 -2.099011 2.037831 0.691469 6 7 0 1.536897 -1.035417 0.247051 7 7 0 -1.809539 2.731362 -0.433539 8 7 0 -3.459826 3.749824 0.707970 9 7 0 8.612160 1.017472 -1.643639 10 6 0 -1.548990 -0.227383 -0.153790 11 6 0 -0.892901 -1.582433 0.254265 12 6 0 -1.400875 0.801084 0.990606 13 6 0 -3.031320 -0.457730 -0.478489 14 6 0 -0.803455 -2.536954 -0.940212 15 6 0 0.470508 -1.411117 0.874466 16 6 0 -3.957855 -0.859276 0.478603 17 6 0 -3.517298 -0.278533 -1.772412 18 6 0 2.641095 -0.992010 1.073310 19 6 0 -5.295857 -1.076192 0.211086 20 6 0 -4.853225 -0.484083 -2.093812 21 6 0 -3.086796 2.660116 1.352014 22 6 0 2.395865 -1.350563 2.367406 23 6 0 -5.720546 -0.879294 -1.091534 24 6 0 3.935178 -0.570505 0.506056 25 6 0 -2.652967 3.745237 -0.378305 26 6 0 5.119437 -0.637661 1.247364 27 6 0 3.985947 -0.089344 -0.805792 28 6 0 6.322550 -0.229874 0.699571 29 6 0 5.185178 0.320073 -1.363207 30 6 0 6.361191 0.252961 -0.611893 31 6 0 7.606789 0.676050 -1.183731 32 1 0 -1.543587 -2.021503 1.015019 33 1 0 -0.341137 1.025298 1.121027 34 1 0 -1.805777 0.414226 1.924115 35 1 0 -0.140029 -2.123299 -1.698987 36 1 0 -1.788617 -2.697638 -1.382196 37 1 0 -0.408856 -3.503389 -0.619115 38 1 0 -1.035537 1.201901 -1.363752 39 1 0 -2.814131 0.022678 -2.538480 40 1 0 -5.978576 -1.386698 0.991371 41 1 0 -5.223758 -0.343252 -3.101742 42 1 0 -3.491559 2.291202 2.283622 43 1 0 3.081601 -1.391275 3.199716 44 1 0 -2.680960 4.504520 -1.146582 45 1 0 5.108601 -1.019414 2.261932 46 1 0 3.068348 -0.041270 -1.378712 47 1 0 7.236038 -0.286103 1.280160 48 1 0 5.216726 0.693735 -2.380202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629873 4.257932 6.293239 0.000000 5 N 5.098638 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299348 8.704128 3.122242 4.781442 7 N 5.972421 4.704377 6.520915 2.794751 1.352932 8 N 7.172583 4.918220 6.351558 4.797427 2.187009 9 N 9.349650 12.790707 15.768202 9.512653 11.010134 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390540 3.840854 12 C 3.691039 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909396 4.118982 6.393310 2.803601 5.026878 15 C 1.748576 4.124722 7.823435 3.031553 4.304783 16 C 5.218955 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222273 9.962090 4.401702 5.638647 19 C 6.514864 2.335384 2.342224 4.862635 4.488622 20 C 7.391056 4.105140 2.351971 4.136255 4.658705 21 C 5.970968 3.764670 6.074132 4.212978 1.341372 22 C 1.717605 5.978141 10.132126 5.149395 5.873149 23 C 7.476085 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597596 11.121870 5.186147 6.576414 25 C 7.105474 5.327734 6.582116 4.035828 2.089622 26 C 4.709789 8.687747 12.422321 6.556205 7.718371 27 C 4.970124 8.011246 11.059074 4.883545 6.617657 28 C 6.082373 9.956496 13.524233 7.469596 8.721539 29 C 6.287466 9.370202 12.278945 6.048459 7.760915 30 C 6.764311 10.267086 13.463097 7.255027 8.744114 31 C 8.194884 11.660115 14.726881 8.480742 9.978646 32 H 2.772960 2.341068 6.045163 3.301370 4.109911 33 H 3.318816 3.870902 7.431225 2.584765 2.073611 34 H 3.408568 2.281846 6.347067 3.351357 2.059488 35 H 4.370556 4.965089 6.959030 2.509498 5.183328 36 H 4.781763 3.951897 5.468822 3.085936 5.178909 37 H 3.809000 4.631954 7.075535 3.833852 5.939644 38 H 5.231722 4.594306 6.399426 0.975981 2.460425 39 H 6.470624 4.486010 4.493740 2.329025 3.873604 40 H 6.910528 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864608 3.388153 6.100484 4.883943 2.130337 43 H 2.453821 6.789143 11.090147 6.193777 6.699911 44 H 8.045499 6.330034 7.073700 4.634140 3.130760 45 H 4.441693 8.666973 12.657843 7.060165 7.985159 46 H 4.893055 7.386568 10.135363 3.942113 5.942214 47 H 6.784520 10.817278 14.517733 8.512141 9.637965 48 H 7.108814 9.843558 12.398713 6.192849 8.047469 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933846 2.250279 0.000000 9 N 7.605814 10.630784 12.598756 0.000000 10 C 3.215011 2.983340 4.495786 10.344965 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543461 2.433346 3.607524 10.356010 1.545744 13 C 4.661410 3.415419 4.392586 11.794254 1.534859 14 C 3.023484 5.387400 7.021138 10.088734 2.551157 15 C 1.293053 4.906081 6.489264 8.861456 2.556738 16 C 5.502449 4.282517 4.641599 12.885316 2.569405 17 C 5.495089 3.710592 4.731094 12.199179 2.548880 18 C 1.379797 5.995185 7.735612 6.861010 4.432521 19 C 6.832971 5.202636 5.187324 14.186486 3.859096 20 C 6.827684 4.728596 5.264742 13.556324 3.840253 21 C 6.021333 2.196512 1.319623 12.187609 3.601381 22 C 2.309339 6.495601 7.940830 7.767780 4.814545 23 C 7.381508 5.363373 5.456904 14.468207 4.325069 24 C 2.456619 6.692304 8.566918 5.386745 5.534368 25 C 6.387542 1.319986 1.353158 11.659540 4.129271 26 C 3.740779 7.885839 9.651151 4.826643 6.826381 27 C 2.828671 6.456208 8.512945 4.829997 5.574917 28 C 4.874028 8.728329 10.560916 3.505541 7.917662 29 C 4.211916 7.456854 9.528329 3.508449 6.863776 30 C 5.066707 8.540206 10.508210 2.591493 7.937982 31 C 6.466827 9.667178 11.640300 1.157089 9.257714 32 H 3.324383 4.975820 6.088880 10.929000 2.141265 33 H 2.921882 2.735606 4.161716 9.370430 2.157146 34 H 4.010920 3.305702 3.916771 11.028426 2.189815 35 H 2.789737 5.287377 7.162965 9.298834 2.822641 36 H 4.059122 5.511301 6.980795 11.047469 2.769217 37 H 3.259921 6.392846 7.979891 10.142316 3.499807 38 H 3.770636 1.950289 4.081803 9.653518 1.941776 39 H 5.273537 3.574486 4.984774 11.504369 2.711062 40 H 7.560407 6.030726 5.727850 15.020416 4.719814 41 H 7.576276 5.313139 5.863329 13.978922 4.712511 42 H 6.363913 3.225817 2.147385 12.788502 4.007221 43 H 3.351265 7.356625 8.685042 7.736100 5.834640 44 H 7.100947 2.100451 2.148387 11.829672 4.965672 45 H 4.100862 8.318326 9.928664 5.628261 7.126469 46 H 2.444745 5.689870 7.832221 5.650219 4.780678 47 H 5.840290 9.688360 11.446292 3.484483 8.901482 48 H 4.840823 7.570325 9.703558 3.489456 7.181941 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082165 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844200 4.480138 17 C 3.563010 3.644049 1.393744 3.627392 4.918466 18 C 3.675400 4.422618 5.905068 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862200 5.814053 20 C 4.733287 4.804582 2.435015 4.684625 6.165403 21 C 4.900760 2.535537 3.615908 6.121886 5.427468 22 C 3.916007 4.576067 6.192787 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191196 6.517449 24 C 4.939407 5.530778 7.036629 5.330408 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166607 6.682093 8.333414 6.593440 4.727560 27 C 5.211161 5.747849 7.034549 5.380264 4.114446 28 C 7.354621 7.797363 9.430516 7.667558 5.972631 29 C 6.571058 7.010557 8.300515 6.648704 5.498392 30 C 7.532647 7.944691 9.420305 7.695686 6.299093 31 C 8.911415 9.267222 10.721576 9.006381 7.714853 32 H 1.093124 2.826298 2.624748 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579860 34 H 2.758331 1.088596 2.834567 4.233022 3.100825 35 H 2.162070 4.168412 3.552928 1.089489 2.739091 36 H 2.173475 4.245184 2.716281 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742484 3.769919 3.755749 39 H 3.750591 3.880420 2.126387 3.626154 4.949022 40 H 5.142541 5.073632 3.421957 5.642338 6.450190 41 H 5.617355 5.715877 3.420722 5.387357 7.026751 42 H 5.086881 2.874596 3.923992 6.397663 5.602755 43 H 4.950645 5.457031 7.195033 5.791826 3.496425 44 H 6.496963 4.463366 5.019266 7.290403 7.000797 45 H 6.353405 6.877773 8.607190 6.892682 4.856995 46 H 4.553383 5.128078 6.179789 4.627265 3.701630 47 H 8.295335 8.709884 10.418299 8.638856 6.870417 48 H 7.031992 7.427417 8.542403 6.982371 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627023 6.821509 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729305 4.310804 6.798856 4.487946 4.987983 22 C 6.646705 7.297454 1.365057 7.992971 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898361 7.798466 1.474481 9.249580 9.165304 25 C 4.861951 4.345265 7.250916 5.529776 5.066680 26 C 9.112482 9.156485 2.509589 10.475902 10.518603 27 C 8.083716 7.567618 2.480818 9.389345 8.941240 28 C 10.302024 10.145722 3.778048 11.659428 11.522394 29 C 9.400967 8.732633 3.759061 10.690185 10.097029 30 C 10.435946 9.960615 4.269541 11.761408 11.335892 31 C 11.783954 11.180479 5.703927 13.095577 12.546956 32 H 2.732619 3.834483 4.309851 3.952146 4.793975 33 H 4.128556 4.489985 3.600765 5.458343 5.742156 34 H 2.888382 4.132013 4.740890 4.163709 5.122268 35 H 4.573341 3.848961 4.086575 5.597086 5.005710 36 H 3.398197 2.998780 5.344251 4.179518 3.846823 37 H 4.559793 4.625171 4.298084 5.519357 5.571656 38 H 4.022769 2.918532 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629092 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660743 4.801626 7.060721 4.346290 5.358943 43 H 7.565806 8.337009 2.207954 8.900168 9.581539 44 H 5.748217 4.895786 7.966432 6.310728 5.522874 45 H 9.241566 9.551491 2.739007 10.604808 10.885636 46 H 7.313432 6.601669 2.664370 8.576622 7.966101 47 H 11.237182 11.178215 4.653450 12.602204 12.552815 48 H 9.734349 8.808967 4.626268 10.970953 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868489 0.000000 23 C 5.043311 8.835297 0.000000 24 C 7.775646 2.538227 9.791866 0.000000 25 C 2.087989 7.680938 5.595089 7.925363 0.000000 26 C 8.844690 3.029945 11.092071 1.398755 9.069887 27 C 7.889193 3.766725 9.742776 1.398227 7.678668 28 C 9.864762 4.410949 12.192865 2.419302 9.875385 29 C 9.015198 4.948613 10.974840 2.418631 8.610360 30 C 9.945642 5.212613 12.144152 2.795255 9.669830 31 C 11.167779 6.623554 13.418102 4.229659 10.739237 32 H 4.940913 4.218813 4.815516 5.690457 6.035509 33 H 3.203847 3.832669 6.120534 4.605610 3.871773 34 H 2.648081 4.578731 5.108106 5.994927 4.136968 35 H 6.393208 4.854218 5.749671 4.886788 6.519108 36 H 6.153593 5.777890 4.341765 6.391559 6.577654 37 H 7.003250 4.628220 5.943324 5.360826 7.591877 38 H 3.702626 5.675485 5.133691 5.598715 3.171079 39 H 4.708117 7.286807 3.369636 7.427936 4.306945 40 H 4.986899 8.486816 2.159289 9.959128 6.266773 41 H 5.781243 9.433181 2.138943 9.846520 5.544530 42 H 1.080659 6.923238 5.139271 8.155092 3.146952 43 H 7.607686 1.079181 9.805852 2.942459 8.489479 44 H 3.132014 8.509070 6.182845 8.500610 1.080530 45 H 9.029476 2.734908 11.337363 2.159061 9.482336 46 H 7.255354 4.024908 8.833426 2.140990 6.933390 47 H 10.735282 5.073702 13.185214 3.402322 10.807156 48 H 9.313677 5.888649 11.124702 3.401640 8.674752 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717927 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073757 7.511007 8.384840 33 H 5.709575 4.866078 6.793953 6.099911 6.965681 34 H 7.037261 6.422620 8.245245 7.725853 8.553170 35 H 6.208871 4.685984 7.148641 5.868615 7.006729 36 H 7.673285 6.362471 8.730100 7.598734 8.701654 37 H 6.500628 5.568200 7.600438 6.816580 7.742336 38 H 6.934379 5.214781 7.774878 6.282907 7.495156 39 H 8.815337 7.018250 9.696788 8.090653 9.378236 40 H 11.126207 10.208068 12.358847 11.536313 12.551048 41 H 11.224218 9.494974 12.156482 10.573952 11.864479 42 H 9.154305 8.433539 10.255816 9.616157 10.469724 43 H 2.921025 4.307779 4.254801 5.307921 5.290330 44 H 9.644646 8.103542 10.338567 8.912500 10.006106 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282718 3.277212 0.000000 34 H 9.915829 2.613039 1.778631 0.000000 35 H 8.253183 3.057151 4.231617 4.726586 0.000000 36 H 9.984730 2.502766 4.713977 4.540450 1.774279 37 H 9.057432 2.480725 4.851977 4.875153 1.772862 38 H 8.660181 4.038193 2.586021 3.467530 3.459953 39 H 10.528904 4.291889 4.529121 4.591823 3.529984 40 H 13.912159 4.480254 6.133128 4.639569 6.470645 41 H 13.013097 5.771301 6.598840 6.124998 5.566021 42 H 11.739020 4.899324 3.588774 2.548361 6.825082 43 H 6.630669 5.153877 4.677168 5.364089 5.908643 44 H 10.977083 6.968150 4.766741 5.188991 7.119654 45 H 4.581281 6.841826 5.931455 7.069517 6.667501 46 H 4.598915 5.560685 4.360143 5.905357 3.838112 47 H 2.670946 8.953420 7.691467 9.091730 8.164372 48 H 2.672874 8.037529 6.577110 8.241408 6.090530 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971634 4.804890 0.000000 39 H 3.128705 4.680006 2.435970 0.000000 40 H 4.990806 6.172182 6.056491 4.945695 0.000000 41 H 4.505571 6.271617 4.790543 2.501493 4.290932 42 H 6.420807 7.176784 4.530117 5.371943 4.624080 43 H 6.813188 5.588183 6.670879 8.347803 9.325429 44 H 7.261052 8.340701 3.696197 4.694893 7.081777 45 H 7.979206 6.701709 7.471965 9.321996 11.165784 46 H 5.535920 4.965300 4.288073 5.996058 9.448509 47 H 9.713292 8.508970 8.810413 10.755615 13.263512 48 H 7.846800 7.236329 6.354699 8.060400 11.875626 41 42 43 44 45 41 H 0.000000 42 H 6.240433 0.000000 43 H 10.477868 7.589881 0.000000 44 H 5.812862 4.161989 9.319754 0.000000 45 H 11.661211 9.215389 2.264167 10.139482 0.000000 46 H 8.474612 7.866733 4.773332 7.332983 4.286455 47 H 13.207984 11.078392 4.708020 11.277677 2.455119 48 H 10.516638 10.006866 6.327836 8.855357 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2996686630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000000858 -0.000000642 2 9 0.000000102 -0.000000855 -0.000000211 3 9 -0.000000016 0.000000190 -0.000000078 4 8 -0.000000110 0.000000430 0.000000169 5 7 0.000000004 -0.000000301 0.000000954 6 7 0.000000074 0.000000006 -0.000000416 7 7 -0.000000404 -0.000000137 0.000000968 8 7 -0.000000385 -0.000000631 0.000001447 9 7 -0.000000183 0.000001004 0.000000071 10 6 0.000000026 -0.000000030 0.000000019 11 6 0.000000078 -0.000000167 -0.000000545 12 6 -0.000000006 -0.000000426 0.000000435 13 6 0.000000005 0.000000055 -0.000000042 14 6 0.000000066 0.000000326 -0.000000918 15 6 0.000000125 -0.000000398 -0.000000544 16 6 0.000000052 -0.000000367 -0.000000101 17 6 -0.000000052 0.000000518 0.000000101 18 6 0.000000083 -0.000000210 -0.000000451 19 6 0.000000071 -0.000000329 -0.000000136 20 6 -0.000000069 0.000000575 0.000000057 21 6 0.000000033 -0.000000623 0.000001307 22 6 0.000000199 -0.000000929 -0.000000650 23 6 -0.000000019 0.000000170 -0.000000046 24 6 0.000000037 -0.000000011 -0.000000345 25 6 0.000000147 0.000000305 0.000001877 26 6 0.000000033 -0.000000253 -0.000000420 27 6 -0.000000071 0.000000464 -0.000000170 28 6 0.000000012 -0.000000023 -0.000000195 29 6 -0.000000203 0.000000743 -0.000000139 30 6 -0.000000080 0.000000513 -0.000000134 31 6 0.000000167 0.000000902 -0.000000157 32 1 0.000000148 -0.000000470 -0.000000686 33 1 -0.000000007 -0.000000441 0.000000452 34 1 0.000000065 -0.000000838 0.000000278 35 1 0.000000017 0.000000650 -0.000000781 36 1 0.000000049 0.000000451 -0.000000936 37 1 0.000000128 0.000000218 -0.000001303 38 1 -0.000000116 0.000000487 0.000000555 39 1 -0.000000116 0.000000836 0.000000166 40 1 0.000000099 -0.000000669 -0.000000230 41 1 -0.000000122 0.000000950 0.000000134 42 1 -0.000000009 -0.000001047 0.000001089 43 1 0.000000207 -0.000001123 -0.000000651 44 1 -0.000000276 0.000000300 0.000001894 45 1 0.000000143 -0.000000630 -0.000000591 46 1 -0.000000048 0.000000667 -0.000000113 47 1 0.000000099 -0.000000156 -0.000000380 48 1 -0.000000134 0.000001163 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000037 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -4.09D-12 DEPred=-5.18D-12 R= 7.91D-01 Trust test= 7.91D-01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00122 0.00304 0.00325 0.00445 0.00540 Eigenvalues --- 0.00828 0.00992 0.01179 0.01508 0.01553 Eigenvalues --- 0.01840 0.01909 0.01962 0.02107 0.02125 Eigenvalues --- 0.02173 0.02176 0.02193 0.02212 0.02226 Eigenvalues --- 0.02230 0.02234 0.02239 0.02262 0.02269 Eigenvalues --- 0.02286 0.02304 0.02312 0.02333 0.02456 Eigenvalues --- 0.02539 0.02543 0.02703 0.02916 0.03903 Eigenvalues --- 0.04829 0.04905 0.05451 0.05505 0.05606 Eigenvalues --- 0.05677 0.05888 0.05951 0.06415 0.06554 Eigenvalues --- 0.07173 0.08288 0.08442 0.09404 0.12235 Eigenvalues --- 0.14258 0.14930 0.15724 0.15945 0.15992 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16017 0.16086 0.16104 0.16647 0.17080 Eigenvalues --- 0.17845 0.19054 0.20306 0.21971 0.22204 Eigenvalues --- 0.22791 0.22878 0.23341 0.24045 0.24136 Eigenvalues --- 0.24336 0.24681 0.24867 0.25001 0.25034 Eigenvalues --- 0.25157 0.25766 0.25982 0.26771 0.27407 Eigenvalues --- 0.27642 0.28702 0.28873 0.29704 0.31535 Eigenvalues --- 0.32061 0.32723 0.33463 0.34550 0.34604 Eigenvalues --- 0.34697 0.34742 0.34943 0.35031 0.35185 Eigenvalues --- 0.35504 0.35516 0.35571 0.35621 0.35635 Eigenvalues --- 0.35691 0.35734 0.35753 0.35942 0.36175 Eigenvalues --- 0.36256 0.40569 0.42100 0.42333 0.42858 Eigenvalues --- 0.43261 0.44076 0.45043 0.46051 0.46188 Eigenvalues --- 0.47054 0.47128 0.47728 0.47940 0.48105 Eigenvalues --- 0.48519 0.49321 0.49731 0.50572 0.52304 Eigenvalues --- 0.52981 0.53356 0.55073 0.56213 0.61392 Eigenvalues --- 0.64453 0.66026 1.30108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.21540942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72207 0.27793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.387887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759759 2.566663 2 9 0 -3.543445 -1.054996 1.754655 3 9 0 -7.013410 -1.082252 -1.381398 4 8 0 -0.862330 0.244471 -1.287218 5 7 0 -2.099016 2.037833 0.691473 6 7 0 1.536898 -1.035413 0.247052 7 7 0 -1.809544 2.731366 -0.433534 8 7 0 -3.459837 3.749821 0.707973 9 7 0 8.612163 1.017461 -1.643646 10 6 0 -1.548990 -0.227379 -0.153787 11 6 0 -0.892901 -1.582429 0.254269 12 6 0 -1.400878 0.801087 0.990610 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803455 -2.536950 -0.940208 15 6 0 0.470509 -1.411112 0.874468 16 6 0 -3.957856 -0.859274 0.478602 17 6 0 -3.517294 -0.278535 -1.772414 18 6 0 2.641096 -0.992008 1.073311 19 6 0 -5.295857 -1.076192 0.211081 20 6 0 -4.853219 -0.484089 -2.093817 21 6 0 -3.086805 2.660115 1.352017 22 6 0 2.395868 -1.350563 2.367406 23 6 0 -5.720542 -0.879299 -1.091541 24 6 0 3.935179 -0.570504 0.506055 25 6 0 -2.652973 3.745240 -0.378299 26 6 0 5.119439 -0.637663 1.247362 27 6 0 3.985948 -0.089344 -0.805793 28 6 0 6.322553 -0.229879 0.699567 29 6 0 5.185179 0.320071 -1.363209 30 6 0 6.361193 0.252956 -0.611897 31 6 0 7.606792 0.676042 -1.183736 32 1 0 -1.543586 -2.021499 1.015023 33 1 0 -0.341140 1.025303 1.121032 34 1 0 -1.805779 0.414229 1.924118 35 1 0 -0.140029 -2.123295 -1.698985 36 1 0 -1.788617 -2.697635 -1.382192 37 1 0 -0.408856 -3.503385 -0.619112 38 1 0 -1.035537 1.201906 -1.363747 39 1 0 -2.814125 0.022674 -2.538480 40 1 0 -5.978579 -1.386697 0.991364 41 1 0 -5.223749 -0.343262 -3.101749 42 1 0 -3.491568 2.291199 2.283623 43 1 0 3.081605 -1.391278 3.199715 44 1 0 -2.680966 4.504524 -1.146576 45 1 0 5.108604 -1.019417 2.261930 46 1 0 3.068348 -0.041268 -1.378712 47 1 0 7.236041 -0.286110 1.280155 48 1 0 5.216727 0.693733 -2.380204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629872 4.257932 6.293238 0.000000 5 N 5.098639 3.575237 6.179239 2.942917 0.000000 6 N 2.557510 5.299353 8.704126 3.122240 4.781445 7 N 5.972422 4.704372 6.520916 2.794752 1.352932 8 N 7.172585 4.918211 6.351558 4.797427 2.187009 9 N 9.349650 12.790713 15.768199 9.512654 11.010145 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091073 6.355015 2.390540 3.840854 12 C 3.691040 2.935882 6.377610 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419016 2.909610 14 C 3.909396 4.118983 6.393304 2.803602 5.026878 15 C 1.748576 4.124728 7.823434 3.031552 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448743 17 C 6.256458 3.611618 3.608557 2.749142 3.667126 18 C 2.536731 6.222279 9.962090 4.401701 5.638652 19 C 6.514868 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658709 21 C 5.970970 3.764663 6.074134 4.212978 1.341372 22 C 1.717605 5.978149 10.132128 5.149395 5.873156 23 C 7.476087 3.587680 1.340416 4.990328 4.980387 24 C 3.983939 7.597602 11.121869 5.186147 6.576421 25 C 7.105475 5.327729 6.582120 4.035829 2.089622 26 C 4.709789 8.687754 12.422321 6.556205 7.718379 27 C 4.970124 8.011251 11.059072 4.883545 6.617664 28 C 6.082373 9.956503 13.524232 7.469596 8.721548 29 C 6.287466 9.370207 12.278942 6.048460 7.760923 30 C 6.764311 10.267092 13.463095 7.255028 8.744124 31 C 8.194884 11.660121 14.726879 8.480742 9.978657 32 H 2.772960 2.341073 6.045163 3.301370 4.109910 33 H 3.318818 3.870902 7.431226 2.584764 2.073611 34 H 3.408570 2.281846 6.347071 3.351357 2.059488 35 H 4.370556 4.965091 6.959022 2.509499 5.183329 36 H 4.781762 3.951897 5.468813 3.085938 5.178908 37 H 3.809000 4.631957 7.075528 3.833853 5.939644 38 H 5.231722 4.594305 6.399426 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873609 40 H 6.910533 2.573424 2.606446 5.833408 5.183469 41 H 8.348629 5.187932 2.590097 4.760244 5.460962 42 H 5.864611 3.388143 6.100485 4.883942 2.130337 43 H 2.453821 6.789151 11.090150 6.193777 6.699919 44 H 8.045500 6.330029 7.073703 4.634142 3.130760 45 H 4.441693 8.666981 12.657844 7.060164 7.985167 46 H 4.893055 7.386572 10.135359 3.942113 5.942220 47 H 6.784520 10.817286 14.517733 8.512141 9.637974 48 H 7.108814 9.843563 12.398709 6.192850 8.047478 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933850 2.250279 0.000000 9 N 7.605814 10.630796 12.598773 0.000000 10 C 3.215011 2.983340 4.495785 10.344967 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543464 2.433346 3.607524 10.356018 1.545744 13 C 4.661410 3.415418 4.392584 11.794255 1.534859 14 C 3.023483 5.387401 7.021136 10.088733 2.551157 15 C 1.293053 4.906082 6.489266 8.861456 2.556739 16 C 5.502451 4.282514 4.641593 12.885319 2.569405 17 C 5.495085 3.710595 4.731096 12.199177 2.548880 18 C 1.379797 5.995190 7.735619 6.861010 4.432522 19 C 6.832971 5.202634 5.187319 14.186487 3.859096 20 C 6.827681 4.728599 5.264745 13.556321 3.840253 21 C 6.021337 2.196512 1.319623 12.187623 3.601380 22 C 2.309339 6.495606 7.940838 7.767780 4.814547 23 C 7.381507 5.363374 5.456903 14.468205 4.325070 24 C 2.456619 6.692311 8.566928 5.386745 5.534370 25 C 6.387545 1.319986 1.353158 11.659553 4.129272 26 C 3.740779 7.885847 9.651162 4.826643 6.826383 27 C 2.828671 6.456215 8.512954 4.829998 5.574918 28 C 4.874028 8.728338 10.560929 3.505541 7.917664 29 C 4.211916 7.456863 9.528341 3.508449 6.863778 30 C 5.066707 8.540216 10.508223 2.591493 7.937984 31 C 6.466827 9.667189 11.640316 1.157089 9.257716 32 H 3.324383 4.975819 6.088878 10.929000 2.141264 33 H 2.921886 2.735605 4.161716 9.370440 2.157146 34 H 4.010923 3.305702 3.916771 11.028434 2.189815 35 H 2.789737 5.287379 7.162964 9.298832 2.822641 36 H 4.059121 5.511301 6.980791 11.047467 2.769217 37 H 3.259920 6.392846 7.979889 10.142312 3.499807 38 H 3.770636 1.950290 4.081804 9.653522 1.941776 39 H 5.273532 3.574491 4.984779 11.504364 2.711061 40 H 7.560409 6.030724 5.727844 15.020419 4.719814 41 H 7.576272 5.313144 5.863334 13.978916 4.712511 42 H 6.363917 3.225817 2.147385 12.788517 4.007220 43 H 3.351265 7.356632 8.685053 7.736100 5.834642 44 H 7.100949 2.100451 2.148387 11.829686 4.965672 45 H 4.100862 8.318334 9.928675 5.628261 7.126470 46 H 2.444745 5.689877 7.832229 5.650219 4.780680 47 H 5.840290 9.688370 11.446307 3.484483 8.901484 48 H 4.840823 7.570334 9.703570 3.489456 7.181943 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844199 4.480140 17 C 3.563007 3.644051 1.393744 3.627386 4.918464 18 C 3.675400 4.422622 5.905069 4.278555 2.219603 19 C 4.432174 4.393485 2.446658 4.862197 5.814055 20 C 4.733284 4.804584 2.435015 4.684618 6.165401 21 C 4.900760 2.535537 3.615906 6.121884 5.427470 22 C 3.916007 4.576073 6.192789 4.752209 2.437116 23 C 5.060802 5.081196 2.790246 5.191190 6.517448 24 C 4.939407 5.530784 7.036629 5.330407 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157397 26 C 6.166607 6.682100 8.333415 6.593438 4.727560 27 C 5.211161 5.747855 7.034549 5.380263 4.114446 28 C 7.354621 7.797370 9.430517 7.667557 5.972631 29 C 6.571058 7.010563 8.300515 6.648702 5.498392 30 C 7.532647 7.944698 9.420306 7.695684 6.299093 31 C 8.911415 9.267229 10.721577 9.006380 7.714853 32 H 1.093124 2.826297 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579862 34 H 2.758330 1.088596 2.834569 4.233022 3.100826 35 H 2.162070 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769919 3.755749 39 H 3.750587 3.880422 2.126387 3.626147 4.949018 40 H 5.142542 5.073632 3.421957 5.642336 6.450193 41 H 5.617351 5.715880 3.420722 5.387349 7.026748 42 H 5.086879 2.874595 3.923989 6.397661 5.602756 43 H 4.950645 5.457038 7.195036 5.791824 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000798 45 H 6.353404 6.877779 8.607191 6.892680 4.856995 46 H 4.553383 5.128083 6.179789 4.627265 3.701630 47 H 8.295335 8.709891 10.418300 8.638853 6.870417 48 H 7.031992 7.427423 8.542403 6.982370 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821507 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729300 4.310807 6.798862 4.487944 4.987987 22 C 6.646710 7.297454 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798463 1.474481 9.249582 9.165302 25 C 4.861949 4.345270 7.250921 5.529775 5.066687 26 C 9.112485 9.156483 2.509589 10.475905 10.518601 27 C 8.083718 7.567615 2.480818 9.389346 8.941237 28 C 10.302028 10.145720 3.778048 11.659430 11.522391 29 C 9.400969 8.732630 3.759061 10.690186 10.097025 30 C 10.435949 9.960612 4.269541 11.761410 11.335889 31 C 11.783957 11.180476 5.703927 13.095579 12.546953 32 H 2.732621 3.834482 4.309851 3.952147 4.793974 33 H 4.128557 4.489986 3.600772 5.458344 5.742158 34 H 2.888384 4.132016 4.740894 4.163712 5.122272 35 H 4.573339 3.848954 4.086574 5.597083 5.005701 36 H 3.398194 2.998773 5.344251 4.179513 3.846814 37 H 4.559792 4.625165 4.298082 5.519354 5.571649 38 H 4.022768 2.918532 4.926474 5.081352 4.236777 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660738 4.801628 7.060728 4.346287 5.358946 43 H 7.565811 8.337010 2.207954 8.900173 9.581540 44 H 5.748215 4.895791 7.966437 6.310727 5.522881 45 H 9.241570 9.551489 2.739007 10.604811 10.885634 46 H 7.313433 6.601665 2.664370 8.576622 7.966097 47 H 11.237186 11.178213 4.653450 12.602207 12.552812 48 H 9.734350 8.808963 4.626268 10.970953 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868497 0.000000 23 C 5.043312 8.835299 0.000000 24 C 7.775655 2.538227 9.791865 0.000000 25 C 2.087989 7.680944 5.595093 7.925370 0.000000 26 C 8.844700 3.029945 11.092071 1.398755 9.069895 27 C 7.889202 3.766725 9.742774 1.398227 7.678676 28 C 9.864773 4.410949 12.192865 2.419302 9.875395 29 C 9.015208 4.948613 10.974838 2.418631 8.610369 30 C 9.945654 5.212613 12.144151 2.795255 9.669840 31 C 11.167793 6.623554 13.418100 4.229659 10.739249 32 H 4.940911 4.218813 4.815516 5.690457 6.035509 33 H 3.203847 3.832676 6.120535 4.605617 3.871772 34 H 2.648081 4.578737 5.108109 5.994932 4.136968 35 H 6.393208 4.854216 5.749664 4.886787 6.519110 36 H 6.153590 5.777888 4.341757 6.391558 6.577655 37 H 7.003248 4.628218 5.943318 5.360823 7.591878 38 H 3.702627 5.675486 5.133691 5.598717 3.171081 39 H 4.708122 7.286805 3.369636 7.427932 4.306953 40 H 4.986895 8.486822 2.159289 9.959131 6.266771 41 H 5.781248 9.433179 2.138943 9.846515 5.544539 42 H 1.080659 6.923247 5.139271 8.155101 3.146953 43 H 7.607697 1.079181 9.805855 2.942458 8.489487 44 H 3.132014 8.509075 6.182848 8.500617 1.080530 45 H 9.029486 2.734908 11.337363 2.159061 9.482343 46 H 7.255361 4.024908 8.833423 2.140989 6.933396 47 H 10.735295 5.073702 13.185214 3.402323 10.807167 48 H 9.313687 5.888650 11.124699 3.401640 8.674762 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073757 7.511007 8.384840 33 H 5.709583 4.866085 6.793962 6.099919 6.965690 34 H 7.037267 6.422625 8.245252 7.725859 8.553177 35 H 6.208870 4.685983 7.148639 5.868614 7.006727 36 H 7.673283 6.362470 8.730098 7.598733 8.701652 37 H 6.500625 5.568198 7.600435 6.816577 7.742333 38 H 6.934381 5.214783 7.774880 6.282910 7.495159 39 H 8.815332 7.018244 9.696784 8.090648 9.378231 40 H 11.126211 10.208070 12.358851 11.536315 12.551051 41 H 11.224214 9.494968 12.156477 10.573946 11.864474 42 H 9.154317 8.433548 10.255829 9.616168 10.469737 43 H 2.921025 4.307779 4.254801 5.307921 5.290330 44 H 9.644654 8.103549 10.338577 8.912510 10.006116 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282727 3.277212 0.000000 34 H 9.915836 2.613038 1.778631 0.000000 35 H 8.253182 3.057151 4.231620 4.726587 0.000000 36 H 9.984728 2.502766 4.713977 4.540448 1.774279 37 H 9.057429 2.480725 4.851979 4.875152 1.772862 38 H 8.660184 4.038193 2.586020 3.467531 3.459954 39 H 10.528900 4.291887 4.529122 4.591825 3.529975 40 H 13.912162 4.480256 6.133129 4.639571 6.470642 41 H 13.013091 5.771299 6.598842 6.125002 5.566011 42 H 11.739034 4.899320 3.588775 2.548361 6.825081 43 H 6.630669 5.153877 4.677176 5.364096 5.908641 44 H 10.977095 6.968150 4.766740 5.188992 7.119656 45 H 4.581282 6.841825 5.931462 7.069523 6.667499 46 H 4.598915 5.560685 4.360150 5.905361 3.838112 47 H 2.670946 8.953419 7.691476 9.091737 8.164370 48 H 2.672875 8.037529 6.577118 8.241414 6.090529 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804891 0.000000 39 H 3.128698 4.679999 2.435972 0.000000 40 H 4.990802 6.172180 6.056490 4.945695 0.000000 41 H 4.505561 6.271608 4.790544 2.501493 4.290932 42 H 6.420802 7.176781 4.530116 5.371947 4.624075 43 H 6.813186 5.588179 6.670881 8.347801 9.325436 44 H 7.261053 8.340702 3.696199 4.694902 7.081774 45 H 7.979204 6.701706 7.471967 9.321992 11.165789 46 H 5.535920 4.965299 4.288075 5.996053 9.448509 47 H 9.713290 8.508967 8.810416 10.755611 13.263516 48 H 7.846799 7.236327 6.354702 8.060394 11.875627 41 42 43 44 45 41 H 0.000000 42 H 6.240438 0.000000 43 H 10.477867 7.589892 0.000000 44 H 5.812871 4.161989 9.319761 0.000000 45 H 11.661207 9.215400 2.264166 10.139489 0.000000 46 H 8.474606 7.866740 4.773332 7.332989 4.286455 47 H 13.207980 11.078406 4.708019 11.277688 2.455119 48 H 10.516631 10.006877 6.327837 8.855367 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748962 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993891760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 -0.000001116 -0.000000728 2 9 0.000000161 -0.000000860 -0.000000212 3 9 -0.000000035 0.000000237 -0.000000062 4 8 -0.000000042 0.000000470 0.000000149 5 7 -0.000000225 -0.000000420 0.000000858 6 7 0.000000063 -0.000000097 -0.000000426 7 7 0.000000167 0.000000274 0.000001394 8 7 0.000000185 -0.000000176 0.000001919 9 7 -0.000000201 0.000001032 0.000000093 10 6 0.000000008 -0.000000046 0.000000042 11 6 0.000000029 -0.000000074 -0.000000538 12 6 0.000000018 -0.000000483 0.000000372 13 6 -0.000000016 0.000000004 0.000000052 14 6 0.000000076 0.000000308 -0.000000909 15 6 0.000000098 -0.000000225 -0.000000527 16 6 0.000000045 -0.000000388 -0.000000160 17 6 -0.000000084 0.000000529 0.000000069 18 6 0.000000093 -0.000000388 -0.000000478 19 6 0.000000028 -0.000000336 -0.000000195 20 6 -0.000000117 0.000000602 0.000000072 21 6 -0.000000123 -0.000000770 0.000001107 22 6 0.000000139 -0.000000664 -0.000000546 23 6 0.000000034 0.000000134 0.000000004 24 6 0.000000054 -0.000000041 -0.000000368 25 6 -0.000000634 -0.000000324 0.000001304 26 6 0.000000074 -0.000000241 -0.000000447 27 6 -0.000000060 0.000000470 -0.000000166 28 6 0.000000006 0.000000001 -0.000000254 29 6 -0.000000147 0.000000756 -0.000000102 30 6 -0.000000092 0.000000518 -0.000000112 31 6 0.000000132 0.000000860 -0.000000156 32 1 0.000000129 -0.000000477 -0.000000669 33 1 0.000000001 -0.000000468 0.000000452 34 1 0.000000049 -0.000000836 0.000000278 35 1 0.000000025 0.000000651 -0.000000781 36 1 0.000000074 0.000000441 -0.000000926 37 1 0.000000137 0.000000211 -0.000001309 38 1 -0.000000114 0.000000480 0.000000534 39 1 -0.000000111 0.000000871 0.000000172 40 1 0.000000120 -0.000000668 -0.000000240 41 1 -0.000000127 0.000000981 0.000000139 42 1 -0.000000017 -0.000001037 0.000001073 43 1 0.000000194 -0.000001064 -0.000000637 44 1 -0.000000255 0.000000331 0.000001908 45 1 0.000000144 -0.000000636 -0.000000579 46 1 -0.000000062 0.000000658 -0.000000125 47 1 0.000000085 -0.000000147 -0.000000389 48 1 -0.000000131 0.000001164 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000060 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 35 DE= -2.96D-11 DEPred=-3.39D-12 R= 8.72D+00 Trust test= 8.72D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00108 0.00306 0.00329 0.00466 0.00560 Eigenvalues --- 0.00822 0.00992 0.01183 0.01509 0.01556 Eigenvalues --- 0.01840 0.01873 0.01963 0.02103 0.02125 Eigenvalues --- 0.02173 0.02178 0.02196 0.02212 0.02226 Eigenvalues --- 0.02230 0.02233 0.02238 0.02259 0.02269 Eigenvalues --- 0.02286 0.02305 0.02312 0.02334 0.02480 Eigenvalues --- 0.02541 0.02573 0.02839 0.02992 0.03902 Eigenvalues --- 0.04826 0.04905 0.05437 0.05504 0.05604 Eigenvalues --- 0.05680 0.05895 0.05955 0.06414 0.06548 Eigenvalues --- 0.07143 0.08316 0.08446 0.09400 0.12230 Eigenvalues --- 0.14362 0.15085 0.15650 0.15925 0.15985 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16017 0.16086 0.16104 0.16666 0.17062 Eigenvalues --- 0.17905 0.19094 0.20122 0.21990 0.22278 Eigenvalues --- 0.22794 0.23043 0.23340 0.24096 0.24117 Eigenvalues --- 0.24307 0.24678 0.24879 0.25011 0.25030 Eigenvalues --- 0.25162 0.25765 0.26040 0.26814 0.27401 Eigenvalues --- 0.27751 0.28724 0.28887 0.29733 0.31535 Eigenvalues --- 0.32094 0.32682 0.33540 0.34551 0.34595 Eigenvalues --- 0.34704 0.34745 0.34950 0.35029 0.35203 Eigenvalues --- 0.35510 0.35520 0.35568 0.35603 0.35635 Eigenvalues --- 0.35695 0.35739 0.35757 0.35938 0.36179 Eigenvalues --- 0.36270 0.40537 0.42266 0.42389 0.42823 Eigenvalues --- 0.43269 0.44132 0.45084 0.46107 0.46180 Eigenvalues --- 0.47045 0.47129 0.47725 0.47911 0.48101 Eigenvalues --- 0.48524 0.49327 0.49780 0.50598 0.52236 Eigenvalues --- 0.52983 0.53376 0.55065 0.56216 0.61375 Eigenvalues --- 0.64380 0.66038 1.29989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.23964828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07893125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00856 D85 0.00259 0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00001 -0.00001 0.00226 D89 -3.02256 -0.00000 0.00000 -0.00007 -0.00007 -3.02263 D90 0.11999 -0.00000 0.00000 -0.00007 -0.00007 0.11992 D91 0.12574 -0.00000 0.00000 -0.00007 -0.00007 0.12567 D92 -3.01490 -0.00000 0.00000 -0.00007 -0.00007 -3.01497 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.400446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739652 -1.759789 2.566643 2 9 0 -3.543431 -1.055010 1.754651 3 9 0 -7.013425 -1.082216 -1.381370 4 8 0 -0.862333 0.244464 -1.287232 5 7 0 -2.098998 2.037823 0.691476 6 7 0 1.536896 -1.035426 0.247040 7 7 0 -1.809540 2.731356 -0.433535 8 7 0 -3.459805 3.749822 0.708002 9 7 0 8.612160 1.017485 -1.643624 10 6 0 -1.548989 -0.227387 -0.153800 11 6 0 -0.892903 -1.582442 0.254247 12 6 0 -1.400863 0.801073 0.990602 13 6 0 -3.031321 -0.457728 -0.478492 14 6 0 -0.803457 -2.536956 -0.940236 15 6 0 0.470506 -1.411132 0.874450 16 6 0 -3.957853 -0.859275 0.478603 17 6 0 -3.517306 -0.278520 -1.772411 18 6 0 2.641091 -0.992019 1.073304 19 6 0 -5.295857 -1.076183 0.211092 20 6 0 -4.853236 -0.484062 -2.093804 21 6 0 -3.086771 2.660111 1.352037 22 6 0 2.395857 -1.350581 2.367396 23 6 0 -5.720553 -0.879275 -1.091523 24 6 0 3.935174 -0.570506 0.506056 25 6 0 -2.652965 3.745232 -0.378288 26 6 0 5.119418 -0.637584 1.247395 27 6 0 3.985959 -0.089416 -0.805817 28 6 0 6.322532 -0.229794 0.699605 29 6 0 5.185190 0.320004 -1.363230 30 6 0 6.361189 0.252968 -0.611886 31 6 0 7.606788 0.676060 -1.183720 32 1 0 -1.543590 -2.021515 1.014997 33 1 0 -0.341123 1.025282 1.121015 34 1 0 -1.805759 0.414212 1.924111 35 1 0 -0.140030 -2.123298 -1.699008 36 1 0 -1.788619 -2.697636 -1.382222 37 1 0 -0.408861 -3.503393 -0.619144 38 1 0 -1.035544 1.201899 -1.363761 39 1 0 -2.814144 0.022693 -2.538481 40 1 0 -5.978574 -1.386690 0.991379 41 1 0 -5.223774 -0.343221 -3.101731 42 1 0 -3.491519 2.291196 2.283650 43 1 0 3.081591 -1.391300 3.199708 44 1 0 -2.680966 4.504517 -1.146563 45 1 0 5.108572 -1.019274 2.261986 46 1 0 3.068371 -0.041398 -1.378760 47 1 0 7.236009 -0.285962 1.280218 48 1 0 5.216750 0.693610 -2.380245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415977 0.000000 3 F 8.726747 4.677202 0.000000 4 O 4.629876 4.257931 6.293240 0.000000 5 N 5.098632 3.575240 6.179233 2.942917 0.000000 6 N 2.557510 5.299339 8.704131 3.122244 4.781433 7 N 5.972423 4.704371 6.520900 2.794751 1.352931 8 N 7.172573 4.918219 6.351557 4.797432 2.187009 9 N 9.349651 12.790696 15.768209 9.512654 11.010117 10 C 3.871298 2.881830 5.665485 1.406702 2.479552 11 C 2.836171 3.091067 6.355018 2.390540 3.840853 12 C 3.691034 2.935884 6.377607 2.405900 1.451351 13 C 5.018810 2.367685 4.130656 2.419018 2.909610 14 C 3.909396 4.118985 6.393322 2.803599 5.026879 15 C 1.748576 4.124714 7.823434 3.031556 4.304779 16 C 5.218945 1.355860 3.584093 3.730772 3.448744 17 C 6.256457 3.611618 3.608557 2.749144 3.667122 18 C 2.536731 6.222259 9.962089 4.401704 5.638632 19 C 6.514853 2.335384 2.342223 4.862635 4.488620 20 C 7.391052 4.105140 2.351971 4.136256 4.658703 21 C 5.970955 3.764673 6.074137 4.212982 1.341372 22 C 1.717605 5.978124 10.132120 5.149396 5.873135 23 C 7.476078 3.587680 1.340415 4.990330 4.980383 24 C 3.983940 7.597583 11.121872 5.186148 6.576396 25 C 7.105472 5.327728 6.582100 4.035830 2.089622 26 C 4.709789 8.687722 12.422318 6.556195 7.718315 27 C 4.970125 8.011248 11.059085 4.883561 6.617683 28 C 6.082374 9.956472 13.524231 7.469587 8.721486 29 C 6.287468 9.370202 12.278956 6.048473 7.760935 30 C 6.764312 10.267074 13.463102 7.255028 8.744096 31 C 8.194885 11.660104 14.726888 8.480743 9.978629 32 H 2.772959 2.341065 6.045159 3.301369 4.109911 33 H 3.318816 3.870903 7.431224 2.584761 2.073612 34 H 3.408555 2.281849 6.347069 3.351357 2.059488 35 H 4.370557 4.965093 6.959045 2.509498 5.183329 36 H 4.781762 3.951906 5.468837 3.085933 5.178912 37 H 3.809000 4.631956 7.075546 3.833851 5.939644 38 H 5.231730 4.594304 6.399417 0.975981 2.460427 39 H 6.470626 4.486010 4.493739 2.329028 3.873603 40 H 6.910516 2.573425 2.606445 5.833409 5.183469 41 H 8.348628 5.187932 2.590097 4.760247 5.460954 42 H 5.864587 3.388160 6.100500 4.883947 2.130337 43 H 2.453820 6.789124 11.090138 6.193779 6.699897 44 H 8.045500 6.330026 7.073678 4.634141 3.130759 45 H 4.441693 8.666939 12.657836 7.060148 7.985074 46 H 4.893057 7.386582 10.135379 3.942147 5.942283 47 H 6.784519 10.817248 14.517728 8.512126 9.637891 48 H 7.108817 9.843567 12.398729 6.192871 8.047517 6 7 8 9 10 6 N 0.000000 7 N 5.084334 0.000000 8 N 6.933837 2.250279 0.000000 9 N 7.605814 10.630780 12.598736 0.000000 10 C 3.215009 2.983337 4.495789 10.344961 0.000000 11 C 2.490623 4.463420 5.935311 10.035325 1.559847 12 C 3.543450 2.433346 3.607524 10.355994 1.545745 13 C 4.661410 3.415411 4.392590 11.794254 1.534859 14 C 3.023487 5.387398 7.021143 10.088739 2.551158 15 C 1.293053 4.906082 6.489260 8.861456 2.556738 16 C 5.502446 4.282509 4.641601 12.885313 2.569405 17 C 5.495093 3.710581 4.731098 12.199187 2.548880 18 C 1.379798 5.995181 7.735595 6.861011 4.432517 19 C 6.832969 5.202625 5.187324 14.186484 3.859096 20 C 6.827689 4.728582 5.264745 13.556334 3.840254 21 C 6.021321 2.196512 1.319623 12.187583 3.601384 22 C 2.309339 6.495598 7.940811 7.767782 4.814541 23 C 7.381510 5.363360 5.456905 14.468212 4.325070 24 C 2.456619 6.692298 8.566897 5.386746 5.534364 25 C 6.387539 1.319986 1.353158 11.659533 4.129269 26 C 3.740783 7.885794 9.651080 4.826643 6.826365 27 C 2.828667 6.456249 8.512978 4.829998 5.574927 28 C 4.874031 8.728288 10.560849 3.505541 7.917648 29 C 4.211913 7.456889 9.528357 3.508449 6.863784 30 C 5.066707 8.540201 10.508188 2.591493 7.937978 31 C 6.466827 9.667173 11.640279 1.157089 9.257711 32 H 3.324384 4.975817 6.088880 10.929000 2.141264 33 H 2.921866 2.735610 4.161715 9.370409 2.157145 34 H 4.010904 3.305702 3.916770 11.028404 2.189816 35 H 2.789740 5.287376 7.162970 9.298839 2.822643 36 H 4.059124 5.511297 6.980803 11.047473 2.769218 37 H 3.259925 6.392844 7.979894 10.142323 3.499808 38 H 3.770643 1.950290 4.081808 9.653524 1.941775 39 H 5.273546 3.574476 4.984779 11.504381 2.711063 40 H 7.560404 6.030716 5.727850 15.020413 4.719814 41 H 7.576284 5.313124 5.863331 13.978936 4.712511 42 H 6.363894 3.225817 2.147385 12.788467 4.007225 43 H 3.351265 7.356624 8.685021 7.736104 5.834636 44 H 7.100947 2.100451 2.148387 11.829672 4.965669 45 H 4.100870 8.318253 9.928556 5.628260 7.126445 46 H 2.444736 5.689958 7.832305 5.650220 4.780704 47 H 5.840295 9.688297 11.446196 3.484482 8.901462 48 H 4.840818 7.570392 9.703623 3.489457 7.181958 11 12 13 14 15 11 C 0.000000 12 C 2.545856 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902238 3.082170 0.000000 15 C 1.507609 2.899890 3.873271 2.486674 0.000000 16 C 3.157090 3.091455 1.391306 3.844207 4.480134 17 C 3.563011 3.644049 1.393744 3.627399 4.918469 18 C 3.675400 4.422602 5.905065 4.278561 2.219603 19 C 4.432174 4.393484 2.446658 4.862208 5.814050 20 C 4.733288 4.804582 2.435015 4.684635 6.165405 21 C 4.900761 2.535536 3.615914 6.121890 5.427461 22 C 3.916006 4.576053 6.192781 4.752213 2.437116 23 C 5.060804 5.081194 2.790246 5.191206 6.517448 24 C 4.939408 5.530760 7.036627 5.330414 3.584173 25 C 5.646418 3.479898 4.221146 6.572850 6.157395 26 C 6.166613 6.682047 8.333402 6.593466 4.727563 27 C 5.211157 5.747864 7.034559 5.380244 4.114443 28 C 7.354625 7.797320 9.430506 7.667581 5.972633 29 C 6.571054 7.010567 8.300524 6.648688 5.498390 30 C 7.532647 7.944674 9.420305 7.695690 6.299093 31 C 8.911416 9.267204 10.721576 9.006386 7.714853 32 H 1.093124 2.826300 2.624745 2.153233 2.109243 33 H 2.802851 1.091021 3.463367 4.141503 2.579855 34 H 2.758329 1.088596 2.834570 4.233023 3.100814 35 H 2.162071 4.168411 3.552936 1.089489 2.739092 36 H 2.173475 4.245186 2.716288 1.091656 3.442573 37 H 2.164986 4.701466 4.021587 1.092157 2.716922 38 H 3.223484 2.416018 2.742478 3.769916 3.755757 39 H 3.750594 3.880420 2.126388 3.626162 4.949028 40 H 5.142541 5.073632 3.421957 5.642347 6.450186 41 H 5.617357 5.715876 3.420722 5.387368 7.026754 42 H 5.086881 2.874593 3.924003 6.397669 5.602743 43 H 4.950645 5.457018 7.195027 5.791827 3.496424 44 H 6.496962 4.463366 5.019257 7.290401 7.000799 45 H 6.353415 6.877705 8.607173 6.892726 4.857002 46 H 4.553374 5.128126 6.179810 4.627220 3.701625 47 H 8.295341 8.709826 10.418284 8.638889 6.870421 48 H 7.031986 7.427446 8.542419 6.982340 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627016 6.821512 0.000000 19 C 1.381617 2.780970 7.984086 0.000000 20 C 2.749505 1.389334 8.151903 2.420551 0.000000 21 C 3.729310 4.310811 6.798834 4.487952 4.987990 22 C 6.646695 7.297453 1.365057 7.992960 8.555847 23 C 2.360680 2.383025 8.638071 1.384177 1.383112 24 C 7.898355 7.798470 1.474481 9.249576 9.165310 25 C 4.861943 4.345256 7.250909 5.529764 5.066667 26 C 9.112466 9.156482 2.509590 10.475889 10.518603 27 C 8.083722 7.567632 2.480818 9.389352 8.941254 28 C 10.302010 10.145721 3.778049 11.659416 11.522395 29 C 9.400973 8.732646 3.759062 10.690191 10.097043 30 C 10.435941 9.960621 4.269542 11.761405 11.335900 31 C 11.783950 11.180486 5.703928 13.095576 12.546965 32 H 2.732614 3.834479 4.309851 3.952141 4.793972 33 H 4.128557 4.489984 3.600746 5.458343 5.742155 34 H 2.888385 4.132015 4.740868 4.163712 5.122270 35 H 4.573349 3.848973 4.086580 5.597096 5.005724 36 H 3.398207 2.998788 5.344255 4.179530 3.846834 37 H 4.559797 4.625178 4.298091 5.519364 5.571666 38 H 4.022764 2.918523 4.926479 5.081347 4.236767 39 H 3.344957 1.082604 6.620741 3.863494 2.147658 40 H 2.150447 3.863213 8.629084 1.082296 3.405801 41 H 3.832448 2.164096 8.927931 3.393704 1.083075 42 H 3.660756 4.801639 7.060690 4.346306 5.358958 43 H 7.565793 8.337008 2.207955 8.900155 9.581536 44 H 5.748206 4.895773 7.966430 6.310713 5.522856 45 H 9.241542 9.551484 2.739010 10.604789 10.885632 46 H 7.313449 6.601692 2.664369 8.576638 7.966122 47 H 11.237162 11.178210 4.653451 12.602188 12.552813 48 H 9.734362 8.808986 4.626269 10.970966 10.142661 21 22 23 24 25 21 C 0.000000 22 C 6.868465 0.000000 23 C 5.043318 8.835291 0.000000 24 C 7.775621 2.538228 9.791867 0.000000 25 C 2.087989 7.680931 5.595076 7.925354 0.000000 26 C 8.844619 3.029943 11.092066 1.398755 9.069832 27 C 7.889217 3.766729 9.742786 1.398227 7.678712 28 C 9.864695 4.410949 12.192861 2.419303 9.875334 29 C 9.015216 4.948616 10.974850 2.418632 8.610399 30 C 9.945616 5.212614 12.144156 2.795255 9.669822 31 C 11.167753 6.623556 13.418107 4.229659 10.739230 32 H 4.940914 4.218813 4.815512 5.690458 6.035506 33 H 3.203845 3.832656 6.120534 4.605587 3.871776 34 H 2.648079 4.578709 5.108108 5.994903 4.136967 35 H 6.393212 4.854221 5.749684 4.886794 6.519110 36 H 6.153602 5.777892 4.341779 6.391564 6.577653 37 H 7.003253 4.628225 5.943333 5.360835 7.591877 38 H 3.702631 5.675491 5.133683 5.598721 3.171081 39 H 4.708124 7.286812 3.369636 7.427946 4.306938 40 H 4.986903 8.486803 2.159289 9.959121 6.266761 41 H 5.781249 9.433181 2.138943 9.846528 5.544516 42 H 1.080659 6.923204 5.139288 8.155057 3.146953 43 H 7.607661 1.079181 9.805844 2.942460 8.489473 44 H 3.132014 8.509067 6.182826 8.500607 1.080530 45 H 9.029370 2.734903 11.337353 2.159061 9.482248 46 H 7.255423 4.024912 8.833443 2.140989 6.933484 47 H 10.735189 5.073700 13.185206 3.402323 10.807079 48 H 9.313727 5.888654 11.124718 3.401640 8.674828 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133864 8.073762 7.511003 8.384841 33 H 5.709519 4.866094 6.793902 6.099920 6.965659 34 H 7.037208 6.422628 8.245197 7.725856 8.553147 35 H 6.208899 4.685963 7.148665 5.868598 7.006734 36 H 7.673310 6.362453 8.730122 7.598719 8.701658 37 H 6.500669 5.568171 7.600474 6.816557 7.742343 38 H 6.934363 5.214815 7.774864 6.282935 7.495162 39 H 8.815340 7.018268 9.696793 8.090671 9.378247 40 H 11.126191 10.208073 12.358833 11.536318 12.551043 41 H 11.224223 9.494989 12.156489 10.573968 11.864491 42 H 9.154225 8.433553 10.255740 9.616165 10.469688 43 H 2.921020 4.307786 4.254799 5.307928 5.290334 44 H 9.644596 8.103593 10.338521 8.912548 10.006104 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282695 3.277215 0.000000 34 H 9.915806 2.613042 1.778631 0.000000 35 H 8.253188 3.057151 4.231610 4.726585 0.000000 36 H 9.984734 2.502766 4.713974 4.540454 1.774279 37 H 9.057439 2.480724 4.851973 4.875152 1.772862 38 H 8.660186 4.038192 2.586025 3.467533 3.459952 39 H 10.528916 4.291888 4.529120 4.591825 3.529997 40 H 13.912155 4.480250 6.133129 4.639571 6.470655 41 H 13.013110 5.771297 6.598838 6.125000 5.566036 42 H 11.738984 4.899325 3.588769 2.548358 6.825087 43 H 6.630674 5.153876 4.677158 5.364067 5.908645 44 H 10.977083 6.968146 4.766745 5.188991 7.119655 45 H 4.581281 6.841837 5.931374 7.069442 6.667546 46 H 4.598915 5.560676 4.360198 5.905394 3.838059 47 H 2.670946 8.953427 7.691400 9.091667 8.164407 48 H 2.672875 8.037523 6.577140 8.241430 6.090496 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971628 4.804889 0.000000 39 H 3.128710 4.680014 2.435961 0.000000 40 H 4.990820 6.172189 6.056486 4.945694 0.000000 41 H 4.505582 6.271628 4.790533 2.501492 4.290932 42 H 6.420820 7.176787 4.530121 5.371955 4.624095 43 H 6.813189 5.588186 6.670887 8.347807 9.325413 44 H 7.261048 8.340699 3.696198 4.694882 7.081761 45 H 7.979248 6.701778 7.471935 9.321996 11.165762 46 H 5.535879 4.965236 4.288138 5.996085 9.448522 47 H 9.713324 8.509023 8.810388 10.755617 13.263492 48 H 7.846770 7.236284 6.354744 8.060423 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240448 0.000000 43 H 10.477867 7.589843 0.000000 44 H 5.812841 4.161989 9.319753 0.000000 45 H 11.661213 9.215273 2.264151 10.139397 0.000000 46 H 8.474632 7.866791 4.773341 7.333085 4.286455 47 H 13.207988 11.078289 4.708015 11.277603 2.455118 48 H 10.516659 10.006905 6.327846 8.855444 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629335 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3001954667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2519 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2828 2482. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000000772 -0.000000647 2 9 0.000000050 -0.000000911 -0.000000145 3 9 -0.000000198 0.000000142 -0.000000153 4 8 -0.000000298 0.000000411 -0.000000034 5 7 -0.000000063 -0.000000326 0.000001208 6 7 -0.000000002 -0.000000154 -0.000000260 7 7 -0.000000717 -0.000000291 0.000000627 8 7 -0.000000749 -0.000001069 0.000000985 9 7 -0.000000255 0.000000979 0.000000104 10 6 0.000000095 -0.000000102 0.000000325 11 6 0.000000222 -0.000000310 -0.000000542 12 6 0.000000027 -0.000000390 0.000000276 13 6 -0.000000066 0.000000089 -0.000000272 14 6 0.000000009 0.000000351 -0.000000963 15 6 0.000000234 -0.000000232 -0.000000595 16 6 0.000000349 -0.000000280 -0.000000041 17 6 -0.000000110 0.000000548 0.000000071 18 6 0.000000101 -0.000000068 -0.000000409 19 6 -0.000000277 -0.000000355 -0.000000259 20 6 -0.000000023 0.000000570 0.000000038 21 6 0.000000330 -0.000000520 0.000001344 22 6 0.000000253 -0.000001022 -0.000000667 23 6 0.000000292 0.000000234 0.000000101 24 6 0.000000059 -0.000000008 -0.000000371 25 6 0.000000670 0.000000763 0.000002349 26 6 0.000000085 -0.000000189 -0.000000542 27 6 -0.000000061 0.000000508 -0.000000219 28 6 -0.000000138 -0.000000040 -0.000000302 29 6 -0.000000121 0.000000721 0.000000052 30 6 -0.000000043 0.000000527 -0.000000146 31 6 0.000000120 0.000000887 -0.000000166 32 1 0.000000217 -0.000000535 -0.000000670 33 1 -0.000000047 -0.000000354 0.000000466 34 1 0.000000021 -0.000000881 0.000000301 35 1 0.000000007 0.000000670 -0.000000763 36 1 0.000000020 0.000000469 -0.000000946 37 1 0.000000108 0.000000211 -0.000001310 38 1 0.000000019 0.000000530 0.000000613 39 1 -0.000000072 0.000000797 0.000000209 40 1 0.000000157 -0.000000685 -0.000000169 41 1 -0.000000132 0.000000935 0.000000152 42 1 -0.000000104 -0.000000973 0.000001129 43 1 0.000000258 -0.000001147 -0.000000675 44 1 -0.000000331 0.000000300 0.000001912 45 1 0.000000157 -0.000000719 -0.000000552 46 1 -0.000000035 0.000000703 -0.000000110 47 1 0.000000118 -0.000000200 -0.000000370 48 1 -0.000000150 0.000001191 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000106 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 2.46D-11 DEPred=-2.40D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00116 0.00282 0.00329 0.00474 0.00543 Eigenvalues --- 0.00819 0.01002 0.01181 0.01512 0.01555 Eigenvalues --- 0.01841 0.01906 0.01971 0.02103 0.02125 Eigenvalues --- 0.02173 0.02181 0.02202 0.02212 0.02227 Eigenvalues --- 0.02231 0.02234 0.02239 0.02258 0.02269 Eigenvalues --- 0.02286 0.02305 0.02312 0.02334 0.02488 Eigenvalues --- 0.02542 0.02601 0.02917 0.03248 0.03900 Eigenvalues --- 0.04849 0.04902 0.05458 0.05503 0.05605 Eigenvalues --- 0.05682 0.05894 0.05971 0.06421 0.06543 Eigenvalues --- 0.07259 0.08298 0.08437 0.09409 0.12321 Eigenvalues --- 0.14352 0.15092 0.15663 0.15929 0.15989 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16018 0.16088 0.16103 0.16637 0.17067 Eigenvalues --- 0.17884 0.19146 0.20494 0.21988 0.22287 Eigenvalues --- 0.22801 0.23013 0.23332 0.24107 0.24113 Eigenvalues --- 0.24281 0.24692 0.24839 0.25010 0.25060 Eigenvalues --- 0.25175 0.25767 0.26055 0.26820 0.27445 Eigenvalues --- 0.27697 0.28715 0.28913 0.29710 0.31542 Eigenvalues --- 0.32089 0.32714 0.33533 0.34560 0.34621 Eigenvalues --- 0.34707 0.34746 0.34950 0.35068 0.35208 Eigenvalues --- 0.35509 0.35520 0.35571 0.35606 0.35634 Eigenvalues --- 0.35698 0.35741 0.35764 0.35944 0.36178 Eigenvalues --- 0.36275 0.40542 0.42277 0.42376 0.42834 Eigenvalues --- 0.43252 0.44095 0.45153 0.46103 0.46190 Eigenvalues --- 0.47017 0.47130 0.47732 0.47947 0.48104 Eigenvalues --- 0.48533 0.49308 0.49817 0.50612 0.52266 Eigenvalues --- 0.52980 0.53377 0.55082 0.56229 0.61406 Eigenvalues --- 0.64298 0.66079 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.46322803D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15915915D-03 Quartic linear search produced a step of -0.70022. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D2 3.12450 -0.00000 -0.00001 0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 0.00000 -0.00000 0.00000 -0.00479 D4 3.13124 0.00000 -0.00000 -0.00000 -0.00001 3.13124 D5 -2.79979 -0.00000 0.00001 0.00001 0.00001 -2.79978 D6 -0.71855 0.00000 0.00001 0.00001 0.00001 -0.71853 D7 1.40386 0.00000 0.00001 0.00001 0.00001 1.40387 D8 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00170 0.00000 0.00000 -0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 -0.00001 -0.00000 -0.00001 -0.99010 D11 1.09652 0.00000 -0.00001 -0.00000 -0.00001 1.09652 D12 -3.12424 0.00000 -0.00001 -0.00000 -0.00001 -3.12425 D13 2.11077 -0.00000 -0.00001 0.00000 -0.00001 2.11076 D14 -2.08581 -0.00000 -0.00001 0.00000 -0.00000 -2.08581 D15 -0.02338 -0.00000 -0.00001 0.00000 -0.00000 -0.02339 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D18 -3.11066 0.00000 0.00000 -0.00000 -0.00000 -3.11066 D19 0.03582 -0.00000 0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 0.00000 0.00000 -0.00000 0.00000 -0.00603 D21 -3.12295 0.00000 0.00001 -0.00000 0.00000 -3.12295 D22 0.00223 0.00000 -0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 0.00000 0.00000 -3.13345 D24 0.00340 -0.00000 -0.00001 0.00000 -0.00001 0.00340 D25 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00778 -0.00000 -0.00000 0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 -0.00000 0.00000 -0.00000 -3.13894 D28 -0.00705 0.00000 0.00001 -0.00000 0.00001 -0.00704 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.89722 0.00000 -0.00001 0.00000 -0.00000 -0.89722 D31 1.26637 -0.00000 -0.00001 0.00000 -0.00000 1.26637 D32 -2.96775 0.00000 -0.00000 0.00000 -0.00000 -2.96775 D33 -2.96653 -0.00000 -0.00001 0.00000 -0.00001 -2.96653 D34 -0.80294 -0.00000 -0.00001 0.00000 -0.00001 -0.80294 D35 1.24613 -0.00000 -0.00001 -0.00000 -0.00001 1.24612 D36 1.19604 -0.00000 -0.00001 0.00000 -0.00001 1.19604 D37 -2.92355 -0.00000 -0.00001 0.00000 -0.00001 -2.92356 D38 -0.87449 -0.00000 -0.00001 0.00000 -0.00001 -0.87449 D39 1.17676 -0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 -0.00000 -0.00000 -0.00001 -3.01060 D42 -3.05642 0.00000 -0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 0.00000 -0.00000 -0.00000 -0.00000 1.14112 D44 -0.96058 -0.00000 -0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 0.00000 -0.00000 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0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 -0.00000 0.00000 -0.00000 0.00260 D86 -3.13288 -0.00000 0.00000 0.00000 0.00001 -3.13287 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02263 0.00000 0.00005 0.00001 0.00006 -3.02256 D90 0.11992 0.00000 0.00005 0.00001 0.00006 0.11998 D91 0.12567 0.00000 0.00005 0.00001 0.00006 0.12573 D92 -3.01497 0.00000 0.00005 0.00002 0.00006 -3.01490 D93 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00000 0.00001 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00001 0.00000 0.00001 -3.12727 D105 3.13584 0.00000 -0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13033 -0.00000 -0.00000 -0.00000 -0.00001 3.13032 D112 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.826273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759764 2.566659 2 9 0 -3.543438 -1.055012 1.754653 3 9 0 -7.013418 -1.082234 -1.381382 4 8 0 -0.862332 0.244462 -1.287225 5 7 0 -2.099008 2.037828 0.691469 6 7 0 1.536897 -1.035422 0.247048 7 7 0 -1.809535 2.731359 -0.433540 8 7 0 -3.459816 3.749825 0.707972 9 7 0 8.612159 1.017479 -1.643636 10 6 0 -1.548990 -0.227386 -0.153792 11 6 0 -0.892902 -1.582437 0.254262 12 6 0 -1.400874 0.801079 0.990605 13 6 0 -3.031321 -0.457733 -0.478490 14 6 0 -0.803456 -2.536957 -0.940215 15 6 0 0.470508 -1.411121 0.874463 16 6 0 -3.957854 -0.859281 0.478603 17 6 0 -3.517301 -0.278528 -1.772411 18 6 0 2.641094 -0.992011 1.073309 19 6 0 -5.295857 -1.076193 0.211087 20 6 0 -4.853229 -0.484074 -2.093809 21 6 0 -3.086790 2.660117 1.352015 22 6 0 2.395862 -1.350562 2.367405 23 6 0 -5.720548 -0.879289 -1.091531 24 6 0 3.935177 -0.570504 0.506056 25 6 0 -2.652959 3.745237 -0.378304 26 6 0 5.119433 -0.637648 1.247369 27 6 0 3.985948 -0.089355 -0.805796 28 6 0 6.322546 -0.229860 0.699576 29 6 0 5.185179 0.320064 -1.363211 30 6 0 6.361190 0.252964 -0.611892 31 6 0 7.606788 0.676055 -1.183729 32 1 0 -1.543587 -2.021508 1.015016 33 1 0 -0.341135 1.025292 1.121027 34 1 0 -1.805777 0.414222 1.924113 35 1 0 -0.140030 -2.123302 -1.698991 36 1 0 -1.788618 -2.697641 -1.382200 37 1 0 -0.408858 -3.503393 -0.619120 38 1 0 -1.035535 1.201898 -1.363752 39 1 0 -2.814135 0.022685 -2.538478 40 1 0 -5.978576 -1.386701 0.991372 41 1 0 -5.223764 -0.343237 -3.101737 42 1 0 -3.491552 2.291204 2.283624 43 1 0 3.081598 -1.391271 3.199717 44 1 0 -2.680951 4.504520 -1.146581 45 1 0 5.108596 -1.019392 2.261940 46 1 0 3.068351 -0.041290 -1.378720 47 1 0 7.236033 -0.286079 1.280169 48 1 0 5.216729 0.693718 -2.380208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629871 4.257932 6.293239 0.000000 5 N 5.098633 3.575248 6.179234 2.942916 0.000000 6 N 2.557510 5.299345 8.704130 3.122242 4.781441 7 N 5.972416 4.704382 6.520912 2.794750 1.352932 8 N 7.172577 4.918231 6.351558 4.797427 2.187009 9 N 9.349650 12.790704 15.768203 9.512652 11.010128 10 C 3.871297 2.881830 5.665485 1.406702 2.479552 11 C 2.836171 3.091066 6.355019 2.390540 3.840854 12 C 3.691034 2.935886 6.377605 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118978 6.393316 2.803600 5.026878 15 C 1.748576 4.124719 7.823436 3.031553 4.304782 16 C 5.218951 1.355860 3.584093 3.730771 3.448748 17 C 6.256459 3.611618 3.608557 2.749143 3.667119 18 C 2.536731 6.222269 9.962091 4.401701 5.638642 19 C 6.514861 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105140 2.351971 4.136255 4.658701 21 C 5.970962 3.764682 6.074131 4.212978 1.341372 22 C 1.717605 5.978135 10.132126 5.149393 5.873143 23 C 7.476084 3.587680 1.340416 4.990329 4.980383 24 C 3.983939 7.597593 11.121871 5.186146 6.576409 25 C 7.105468 5.327743 6.582116 4.035828 2.089622 26 C 4.709789 8.687742 12.422322 6.556203 7.718360 27 C 4.970124 8.011245 11.059077 4.883547 6.617658 28 C 6.082373 9.956491 13.524233 7.469594 8.721527 29 C 6.287466 9.370201 12.278948 6.048461 7.760914 30 C 6.764311 10.267083 13.463099 7.255027 8.744108 31 C 8.194884 11.660112 14.726883 8.480742 9.978640 32 H 2.772959 2.341064 6.045165 3.301370 4.109913 33 H 3.318810 3.870903 7.431223 2.584766 2.073611 34 H 3.408564 2.281848 6.347063 3.351358 2.059488 35 H 4.370558 4.965086 6.959035 2.509497 5.183328 36 H 4.781764 3.951894 5.468828 3.085935 5.178909 37 H 3.809004 4.631949 7.075541 3.833852 5.939644 38 H 5.231719 4.594308 6.399427 0.975981 2.460424 39 H 6.470625 4.486010 4.493740 2.329025 3.873598 40 H 6.910524 2.573424 2.606447 5.833408 5.183473 41 H 8.348631 5.187932 2.590097 4.760245 5.460951 42 H 5.864603 3.388165 6.100483 4.883944 2.130337 43 H 2.453821 6.789137 11.090145 6.193775 6.699903 44 H 8.045493 6.330043 7.073700 4.634140 3.130760 45 H 4.441693 8.666966 12.657843 7.060161 7.985144 46 H 4.893055 7.386569 10.135366 3.942117 5.942222 47 H 6.784520 10.817272 14.517733 8.512138 9.637950 48 H 7.108815 9.843559 12.398716 6.192852 8.047473 6 7 8 9 10 6 N 0.000000 7 N 5.084333 0.000000 8 N 6.933844 2.250279 0.000000 9 N 7.605815 10.630777 12.598745 0.000000 10 C 3.215011 2.983340 4.495788 10.344964 0.000000 11 C 2.490623 4.463421 5.935312 10.035326 1.559848 12 C 3.543461 2.433346 3.607524 10.356007 1.545744 13 C 4.661410 3.415419 4.392590 11.794254 1.534859 14 C 3.023484 5.387399 7.021140 10.088737 2.551157 15 C 1.293053 4.906079 6.489263 8.861456 2.556738 16 C 5.502448 4.282520 4.641607 12.885315 2.569405 17 C 5.495091 3.710587 4.731092 12.199181 2.548880 18 C 1.379797 5.995179 7.735605 6.861010 4.432520 19 C 6.832971 5.202638 5.187330 14.186486 3.859096 20 C 6.827687 4.728591 5.264739 13.556326 3.840253 21 C 6.021332 2.196512 1.319623 12.187599 3.601382 22 C 2.309339 6.495594 7.940821 7.767780 4.814543 23 C 7.381510 5.363371 5.456905 14.468208 4.325069 24 C 2.456619 6.692298 8.566910 5.386746 5.534367 25 C 6.387539 1.319986 1.353158 11.659528 4.129272 26 C 3.740779 7.885826 9.651134 4.826644 6.826378 27 C 2.828670 6.456208 8.512944 4.829998 5.574918 28 C 4.874028 8.728317 10.560899 3.505542 7.917660 29 C 4.211916 7.456853 9.528327 3.508449 6.863777 30 C 5.066707 8.540199 10.508199 2.591493 7.937981 31 C 6.466827 9.667171 11.640289 1.157089 9.257713 32 H 3.324383 4.975820 6.088883 10.929000 2.141265 33 H 2.921880 2.735606 4.161715 9.370427 2.157146 34 H 4.010921 3.305702 3.916771 11.028424 2.189815 35 H 2.789737 5.287376 7.162966 9.298837 2.822641 36 H 4.059122 5.511300 6.980798 11.047471 2.769217 37 H 3.259922 6.392845 7.979893 10.142320 3.499807 38 H 3.770635 1.950287 4.081803 9.653515 1.941776 39 H 5.273541 3.574479 4.984768 11.504371 2.711062 40 H 7.560406 6.030729 5.727859 15.020416 4.719813 41 H 7.576280 5.313132 5.863323 13.978926 4.712511 42 H 6.363912 3.225817 2.147385 12.788493 4.007223 43 H 3.351265 7.356617 8.685031 7.736100 5.834637 44 H 7.100944 2.100451 2.148387 11.829660 4.965673 45 H 4.100863 8.318310 9.928643 5.628261 7.126464 46 H 2.444744 5.689878 7.832229 5.650219 4.780682 47 H 5.840291 9.688345 11.446271 3.484483 8.901478 48 H 4.840822 7.570329 9.703561 3.489457 7.181944 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082166 0.000000 15 C 1.507609 2.899895 3.873272 2.486674 0.000000 16 C 3.157090 3.091455 1.391306 3.844200 4.480137 17 C 3.563012 3.644046 1.393744 3.627397 4.918468 18 C 3.675400 4.422614 5.905067 4.278558 2.219603 19 C 4.432174 4.393483 2.446658 4.862201 5.814053 20 C 4.733290 4.804579 2.435015 4.684631 6.165406 21 C 4.900762 2.535537 3.615910 6.121888 5.427467 22 C 3.916007 4.576062 6.192785 4.752213 2.437116 23 C 5.060805 5.081192 2.790246 5.191200 6.517450 24 C 4.939408 5.530774 7.036628 5.330410 3.584172 25 C 5.646420 3.479898 4.221155 6.572851 6.157394 26 C 6.166608 6.682086 8.333411 6.593445 4.727560 27 C 5.211161 5.747851 7.034550 5.380262 4.114445 28 C 7.354622 7.797356 9.430514 7.667563 5.972631 29 C 6.571058 7.010558 8.300516 6.648702 5.498392 30 C 7.532647 7.944688 9.420305 7.695688 6.299093 31 C 8.911416 9.267218 10.721576 9.006384 7.714853 32 H 1.093124 2.826298 2.624749 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141506 2.579858 34 H 2.758331 1.088596 2.834566 4.233023 3.100825 35 H 2.162070 4.168412 3.552930 1.089489 2.739091 36 H 2.173475 4.245184 2.716282 1.091656 3.442573 37 H 2.164986 4.701467 4.021584 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769918 3.755748 39 H 3.750594 3.880417 2.126387 3.626161 4.949025 40 H 5.142540 5.073632 3.421957 5.642339 6.450189 41 H 5.617358 5.715874 3.420722 5.387365 7.026754 42 H 5.086884 2.874596 3.923995 6.397667 5.602755 43 H 4.950645 5.457026 7.195031 5.791828 3.496425 44 H 6.496964 4.463366 5.019269 7.290403 7.000795 45 H 6.353406 6.877762 8.607187 6.892689 4.856996 46 H 4.553382 5.128085 6.179792 4.627259 3.701629 47 H 8.295336 8.709875 10.418296 8.638862 6.870418 48 H 7.031991 7.427420 8.542405 6.982368 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627021 6.821511 0.000000 19 C 1.381618 2.780970 7.984091 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729311 4.310802 6.798850 4.487951 4.987980 22 C 6.646702 7.297454 1.365057 7.992968 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898359 7.798467 1.474481 9.249579 9.165306 25 C 4.861957 4.345262 7.250909 5.529781 5.066677 26 C 9.112479 9.156485 2.509589 10.475900 10.518604 27 C 8.083716 7.567621 2.480818 9.389346 8.941243 28 C 10.302021 10.145723 3.778048 11.659426 11.522395 29 C 9.400968 8.732635 3.759061 10.690186 10.097032 30 C 10.435945 9.960616 4.269542 11.761408 11.335894 31 C 11.783953 11.180480 5.703928 13.095577 12.546959 32 H 2.732617 3.834485 4.309851 3.952146 4.793978 33 H 4.128556 4.489984 3.600761 5.458342 5.742154 34 H 2.888381 4.132010 4.740888 4.163707 5.122264 35 H 4.573341 3.848967 4.086577 5.597088 5.005716 36 H 3.398196 2.998786 5.344253 4.179519 3.846830 37 H 4.559792 4.625176 4.298087 5.519358 5.571663 38 H 4.022770 2.918531 4.926470 5.081354 4.236776 39 H 3.344957 1.082604 6.620736 3.863494 2.147659 40 H 2.150446 3.863213 8.629090 1.082296 3.405801 41 H 3.832448 2.164096 8.927928 3.393704 1.083075 42 H 3.660750 4.801625 7.060716 4.346296 5.358941 43 H 7.565802 8.337009 2.207954 8.900165 9.581539 44 H 5.748223 4.895783 7.966425 6.310734 5.522871 45 H 9.241561 9.551491 2.739008 10.604804 10.885636 46 H 7.313434 6.601673 2.664370 8.576624 7.966105 47 H 11.237178 11.178215 4.653450 12.602201 12.552815 48 H 9.734350 8.808970 4.626269 10.970955 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868481 0.000000 23 C 5.043312 8.835296 0.000000 24 C 7.775639 2.538227 9.791867 0.000000 25 C 2.087989 7.680930 5.595090 7.925354 0.000000 26 C 8.844676 3.029945 11.092071 1.398755 9.069871 27 C 7.889193 3.766726 9.742778 1.398227 7.678667 28 C 9.864747 4.410949 12.192865 2.419302 9.875369 29 C 9.015196 4.948613 10.974842 2.418631 8.610357 30 C 9.945634 5.212613 12.144153 2.795255 9.669820 31 C 11.167771 6.623555 13.418103 4.229659 10.739227 32 H 4.940916 4.218813 4.815518 5.690457 6.035511 33 H 3.203845 3.832662 6.120532 4.605605 3.871772 34 H 2.648081 4.578727 5.108102 5.994924 4.136968 35 H 6.393209 4.854220 5.749675 4.886790 6.519108 36 H 6.153596 5.777892 4.341770 6.391560 6.577656 37 H 7.003252 4.628225 5.943328 5.360829 7.591878 38 H 3.702626 5.675480 5.133692 5.598711 3.171079 39 H 4.708112 7.286808 3.369637 7.427939 4.306938 40 H 4.986905 8.486812 2.159289 9.959126 6.266780 41 H 5.781237 9.433182 2.138943 9.846523 5.544524 42 H 1.080659 6.923231 5.139271 8.155085 3.146952 43 H 7.607677 1.079181 9.805850 2.942459 8.489469 44 H 3.132014 8.509061 6.182846 8.500601 1.080530 45 H 9.029457 2.734908 11.337361 2.159061 9.482316 46 H 7.255361 4.024908 8.833429 2.140989 6.933397 47 H 10.735264 5.073702 13.185213 3.402323 10.807136 48 H 9.313680 5.888650 11.124705 3.401640 8.674755 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133868 8.073757 7.511006 8.384841 33 H 5.709565 4.866080 6.793944 6.099912 6.965678 34 H 7.037254 6.422622 8.245239 7.725855 8.553168 35 H 6.208876 4.685982 7.148646 5.868614 7.006731 36 H 7.673289 6.362469 8.730104 7.598733 8.701656 37 H 6.500636 5.568197 7.600446 6.816578 7.742339 38 H 6.934372 5.214782 7.774871 6.282907 7.495153 39 H 8.815338 7.018253 9.696790 8.090656 9.378239 40 H 11.126204 10.208068 12.358844 11.536313 12.551047 41 H 11.224220 9.494978 12.156485 10.573956 11.864482 42 H 9.154292 8.433539 10.255803 9.616156 10.469716 43 H 2.921024 4.307780 4.254800 5.307921 5.290331 44 H 9.644629 8.103540 10.338550 8.912497 10.006095 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282714 3.277211 0.000000 34 H 9.915827 2.613040 1.778631 0.000000 35 H 8.253186 3.057151 4.231617 4.726587 0.000000 36 H 9.984732 2.502766 4.713976 4.540450 1.774279 37 H 9.057436 2.480724 4.851977 4.875153 1.772862 38 H 8.660177 4.038193 2.586021 3.467530 3.459952 39 H 10.528907 4.291893 4.529119 4.591820 3.529992 40 H 13.912158 4.480253 6.133127 4.639567 6.470645 41 H 13.013100 5.771304 6.598838 6.124994 5.566029 42 H 11.739012 4.899328 3.588773 2.548362 6.825085 43 H 6.630670 5.153877 4.677161 5.364084 5.908645 44 H 10.977071 6.968152 4.766740 5.188991 7.119653 45 H 4.581282 6.841827 5.931441 7.069507 6.667508 46 H 4.598915 5.560684 4.360152 5.905363 3.838105 47 H 2.670947 8.953420 7.691456 9.091722 8.164378 48 H 2.672875 8.037529 6.577115 8.241413 6.090527 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971634 4.804890 0.000000 39 H 3.128712 4.680013 2.435968 0.000000 40 H 4.990806 6.172182 6.056493 4.945695 0.000000 41 H 4.505580 6.271626 4.790542 2.501493 4.290932 42 H 6.420811 7.176787 4.530117 5.371940 4.624088 43 H 6.813190 5.588188 6.670874 8.347803 9.325425 44 H 7.261053 8.340701 3.696197 4.694887 7.081784 45 H 7.979213 6.701721 7.471956 9.321996 11.165780 46 H 5.535915 4.965292 4.288079 5.996063 9.448510 47 H 9.713298 8.508981 8.810405 10.755616 13.263508 48 H 7.846796 7.236324 6.354701 8.060404 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240428 0.000000 43 H 10.477868 7.589871 0.000000 44 H 5.812855 4.161989 9.319744 0.000000 45 H 11.661213 9.215371 2.264164 10.139461 0.000000 46 H 8.474616 7.866741 4.773333 7.332990 4.286455 47 H 13.207986 11.078374 4.708019 11.277656 2.455119 48 H 10.516642 10.006870 6.327837 8.855359 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629335 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2998025584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2842 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000000855 -0.000000726 2 9 0.000000086 -0.000000849 -0.000000230 3 9 -0.000000011 0.000000168 -0.000000083 4 8 -0.000000099 0.000000443 0.000000215 5 7 -0.000000019 -0.000000261 0.000000923 6 7 -0.000000027 0.000000047 -0.000000565 7 7 -0.000000240 0.000000002 0.000001297 8 7 -0.000000426 -0.000000537 0.000001538 9 7 -0.000000027 0.000001005 -0.000000016 10 6 -0.000000048 -0.000000005 -0.000000007 11 6 0.000000134 -0.000000217 -0.000000535 12 6 -0.000000034 -0.000000358 0.000000466 13 6 -0.000000038 0.000000059 -0.000000059 14 6 0.000000062 0.000000346 -0.000000906 15 6 -0.000000008 -0.000000385 -0.000000430 16 6 0.000000060 -0.000000350 -0.000000171 17 6 0.000000015 0.000000538 0.000000215 18 6 0.000000137 -0.000000281 -0.000000333 19 6 0.000000170 -0.000000342 -0.000000048 20 6 -0.000000059 0.000000571 0.000000039 21 6 0.000000050 -0.000000842 0.000001235 22 6 0.000000121 -0.000000926 -0.000000550 23 6 -0.000000069 0.000000157 -0.000000085 24 6 0.000000054 0.000000012 -0.000000360 25 6 0.000000054 0.000000183 0.000001605 26 6 0.000000206 -0.000000159 -0.000000373 27 6 0.000000033 0.000000477 -0.000000307 28 6 0.000000060 0.000000144 -0.000000510 29 6 0.000000149 0.000000699 -0.000000016 30 6 0.000000025 0.000000523 -0.000000190 31 6 -0.000000487 0.000000717 0.000000160 32 1 0.000000166 -0.000000465 -0.000000721 33 1 -0.000000022 -0.000000452 0.000000456 34 1 0.000000092 -0.000000832 0.000000246 35 1 0.000000018 0.000000644 -0.000000794 36 1 0.000000064 0.000000456 -0.000000929 37 1 0.000000129 0.000000224 -0.000001307 38 1 -0.000000121 0.000000457 0.000000546 39 1 -0.000000140 0.000000843 0.000000161 40 1 0.000000085 -0.000000683 -0.000000246 41 1 -0.000000134 0.000000948 0.000000121 42 1 -0.000000016 -0.000001056 0.000001047 43 1 0.000000206 -0.000001137 -0.000000664 44 1 -0.000000266 0.000000343 0.000001894 45 1 0.000000114 -0.000000567 -0.000000558 46 1 -0.000000090 0.000000608 -0.000000143 47 1 -0.000000004 -0.000000108 -0.000000389 48 1 -0.000000154 0.000001053 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000107 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 37 DE= 1.41D-11 DEPred=-3.83D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00015 0.00291 0.00336 0.00464 0.00588 Eigenvalues --- 0.00994 0.01027 0.01340 0.01531 0.01603 Eigenvalues --- 0.01852 0.01871 0.01998 0.02105 0.02125 Eigenvalues --- 0.02174 0.02180 0.02198 0.02213 0.02226 Eigenvalues --- 0.02229 0.02236 0.02238 0.02267 0.02276 Eigenvalues --- 0.02304 0.02311 0.02321 0.02395 0.02501 Eigenvalues --- 0.02544 0.02662 0.02939 0.03068 0.03900 Eigenvalues --- 0.04881 0.04925 0.05499 0.05608 0.05684 Eigenvalues --- 0.05708 0.05893 0.06348 0.06559 0.06614 Eigenvalues --- 0.07514 0.08306 0.08561 0.09413 0.12327 Eigenvalues --- 0.14425 0.15008 0.15632 0.15986 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16019 Eigenvalues --- 0.16044 0.16104 0.16106 0.16683 0.17149 Eigenvalues --- 0.17878 0.19186 0.19902 0.22007 0.22306 Eigenvalues --- 0.22847 0.23064 0.23382 0.24058 0.24152 Eigenvalues --- 0.24327 0.24693 0.24835 0.25016 0.25133 Eigenvalues --- 0.25293 0.25801 0.26050 0.26894 0.27743 Eigenvalues --- 0.27818 0.28723 0.28971 0.29714 0.31598 Eigenvalues --- 0.32115 0.32808 0.33690 0.34568 0.34615 Eigenvalues --- 0.34714 0.34763 0.34917 0.35017 0.35253 Eigenvalues --- 0.35513 0.35518 0.35574 0.35625 0.35670 Eigenvalues --- 0.35712 0.35748 0.35817 0.35963 0.36176 Eigenvalues --- 0.36432 0.40635 0.42300 0.42596 0.42899 Eigenvalues --- 0.43274 0.44251 0.45048 0.46198 0.46466 Eigenvalues --- 0.46989 0.47134 0.47755 0.48087 0.48222 Eigenvalues --- 0.48617 0.49313 0.49922 0.50840 0.52554 Eigenvalues --- 0.52966 0.53429 0.55138 0.56241 0.61605 Eigenvalues --- 0.64177 0.66402 1.30269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.38190273D-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: 0.31577 0.68423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.670245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759762 2.566659 2 9 0 -3.543447 -1.055009 1.754650 3 9 0 -7.013408 -1.082243 -1.381407 4 8 0 -0.862329 0.244481 -1.287211 5 7 0 -2.099020 2.037831 0.691488 6 7 0 1.536899 -1.035412 0.247050 7 7 0 -1.809542 2.731373 -0.433513 8 7 0 -3.459853 3.749809 0.707985 9 7 0 8.612168 1.017444 -1.643656 10 6 0 -1.548990 -0.227376 -0.153784 11 6 0 -0.892900 -1.582427 0.254266 12 6 0 -1.400881 0.801085 0.990620 13 6 0 -3.031318 -0.457725 -0.478489 14 6 0 -0.803455 -2.536944 -0.940215 15 6 0 0.470511 -1.411113 0.874465 16 6 0 -3.957856 -0.859278 0.478597 17 6 0 -3.517292 -0.278521 -1.772413 18 6 0 2.641098 -0.992008 1.073308 19 6 0 -5.295857 -1.076195 0.211073 20 6 0 -4.853216 -0.484073 -2.093819 21 6 0 -3.086820 2.660101 1.352025 22 6 0 2.395869 -1.350567 2.367402 23 6 0 -5.720541 -0.879292 -1.091547 24 6 0 3.935181 -0.570505 0.506053 25 6 0 -2.652976 3.745243 -0.378277 26 6 0 5.119432 -0.637612 1.247378 27 6 0 3.985959 -0.089397 -0.805814 28 6 0 6.322547 -0.229832 0.699581 29 6 0 5.185191 0.320014 -1.363233 30 6 0 6.361197 0.252948 -0.611904 31 6 0 7.606796 0.676030 -1.183745 32 1 0 -1.543584 -2.021500 1.015019 33 1 0 -0.341143 1.025301 1.121043 34 1 0 -1.805782 0.414220 1.924125 35 1 0 -0.140030 -2.123286 -1.698990 36 1 0 -1.788617 -2.697626 -1.382198 37 1 0 -0.408855 -3.503380 -0.619123 38 1 0 -1.035534 1.201917 -1.363734 39 1 0 -2.814122 0.022695 -2.538476 40 1 0 -5.978579 -1.386706 0.991354 41 1 0 -5.223746 -0.343237 -3.101750 42 1 0 -3.491590 2.291174 2.283625 43 1 0 3.081607 -1.391288 3.199711 44 1 0 -2.680967 4.504532 -1.146549 45 1 0 5.108591 -1.019319 2.261963 46 1 0 3.068366 -0.041358 -1.378747 47 1 0 7.236029 -0.286023 1.280183 48 1 0 5.216745 0.693634 -2.380243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629869 4.257932 6.293237 0.000000 5 N 5.098636 3.575240 6.179236 2.942916 0.000000 6 N 2.557510 5.299354 8.704126 3.122240 4.781448 7 N 5.972417 4.704377 6.520919 2.794753 1.352932 8 N 7.172585 4.918208 6.351538 4.797423 2.187009 9 N 9.349651 12.790719 15.768198 9.512656 11.010160 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091071 6.355016 2.390540 3.840854 12 C 3.691038 2.935884 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419016 2.909609 14 C 3.909397 4.118978 6.393303 2.803604 5.026878 15 C 1.748576 4.124729 7.823436 3.031550 4.304786 16 C 5.218961 1.355860 3.584093 3.730771 3.448744 17 C 6.256459 3.611618 3.608557 2.749141 3.667123 18 C 2.536731 6.222282 9.962091 4.401699 5.638654 19 C 6.514870 2.335384 2.342223 4.862634 4.488621 20 C 7.391057 4.105140 2.351971 4.136253 4.658705 21 C 5.970970 3.764659 6.074116 4.212974 1.341372 22 C 1.717605 5.978151 10.132130 5.149392 5.873155 23 C 7.476090 3.587680 1.340416 4.990327 4.980385 24 C 3.983940 7.597606 11.121870 5.186146 6.576426 25 C 7.105471 5.327732 6.582116 4.035829 2.089622 26 C 4.709789 8.687751 12.422319 6.556196 7.718358 27 C 4.970125 8.011263 11.059075 4.883556 6.617702 28 C 6.082374 9.956501 13.524230 7.469589 8.721533 29 C 6.287468 9.370219 12.278944 6.048470 7.760960 30 C 6.764312 10.267097 13.463095 7.255028 8.744135 31 C 8.194885 11.660127 14.726878 8.480744 9.978670 32 H 2.772960 2.341070 6.045166 3.301370 4.109909 33 H 3.318814 3.870904 7.431225 2.584764 2.073611 34 H 3.408568 2.281849 6.347070 3.351357 2.059489 35 H 4.370557 4.965087 6.959020 2.509501 5.183331 36 H 4.781763 3.951890 5.468811 3.085940 5.178907 37 H 3.809002 4.631952 7.075528 3.833855 5.939644 38 H 5.231716 4.594307 6.399427 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329023 3.873605 40 H 6.910537 2.573424 2.606446 5.833407 5.183469 41 H 8.348631 5.187932 2.590097 4.760243 5.460957 42 H 5.864613 3.388133 6.100459 4.883937 2.130337 43 H 2.453820 6.789155 11.090152 6.193775 6.699920 44 H 8.045495 6.330033 7.073702 4.634141 3.130760 45 H 4.441693 8.666972 12.657842 7.060150 7.985124 46 H 4.893056 7.386591 10.135364 3.942137 5.942286 47 H 6.784520 10.817280 14.517729 8.512129 9.637945 48 H 7.108816 9.843579 12.398712 6.192867 8.047534 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933854 2.250279 0.000000 9 N 7.605814 10.630806 12.598798 0.000000 10 C 3.215012 2.983342 4.495780 10.344971 0.000000 11 C 2.490623 4.463423 5.935306 10.035325 1.559848 12 C 3.543468 2.433346 3.607523 10.356030 1.545745 13 C 4.661410 3.415422 4.392574 11.794257 1.534859 14 C 3.023484 5.387404 7.021131 10.088729 2.551157 15 C 1.293053 4.906082 6.489267 8.861456 2.556739 16 C 5.502452 4.282519 4.641584 12.885323 2.569405 17 C 5.495085 3.710597 4.731080 12.199176 2.548880 18 C 1.379798 5.995187 7.735625 6.861010 4.432522 19 C 6.832972 5.202639 5.187306 14.186489 3.859096 20 C 6.827681 4.728601 5.264725 13.556319 3.840253 21 C 6.021342 2.196512 1.319623 12.187647 3.601375 22 C 2.309339 6.495602 7.940843 7.767781 4.814546 23 C 7.381507 5.363377 5.456885 14.468205 4.325070 24 C 2.456619 6.692311 8.566938 5.386746 5.534371 25 C 6.387546 1.319986 1.353158 11.659568 4.129271 26 C 3.740781 7.885819 9.651142 4.826643 6.826376 27 C 2.828668 6.456252 8.513003 4.829998 5.574930 28 C 4.874029 8.728316 10.560917 3.505541 7.917659 29 C 4.211914 7.456898 9.528391 3.508449 6.863789 30 C 5.066707 8.540222 10.508243 2.591493 7.937987 31 C 6.466827 9.667197 11.640338 1.157089 9.257720 32 H 3.324383 4.975820 6.088872 10.928999 2.141264 33 H 2.921891 2.735602 4.161720 9.370453 2.157146 34 H 4.010927 3.305702 3.916771 11.028446 2.189816 35 H 2.789737 5.287383 7.162960 9.298828 2.822642 36 H 4.059122 5.511305 6.980782 11.047463 2.769217 37 H 3.259921 6.392849 7.979884 10.142306 3.499807 38 H 3.770634 1.950291 4.081800 9.653525 1.941776 39 H 5.273531 3.574492 4.984763 11.504362 2.711061 40 H 7.560411 6.030729 5.727833 15.020423 4.719814 41 H 7.576271 5.313145 5.863312 13.978912 4.712511 42 H 6.363923 3.225817 2.147385 12.788545 4.007212 43 H 3.351265 7.356629 8.685061 7.736103 5.834642 44 H 7.100950 2.100451 2.148387 11.829699 4.965673 45 H 4.100868 8.318284 9.928629 5.628260 7.126457 46 H 2.444739 5.689946 7.832307 5.650219 4.780702 47 H 5.840293 9.688333 11.446276 3.484483 8.901475 48 H 4.840819 7.570393 9.703645 3.489457 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422625 5.905069 4.278556 2.219603 19 C 4.432174 4.393485 2.446658 4.862194 5.814056 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900756 2.535537 3.615896 6.121878 5.427471 22 C 3.916006 4.576073 6.192789 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191189 6.517450 24 C 4.939408 5.530788 7.036630 5.330408 3.584172 25 C 5.646419 3.479898 4.221152 6.572851 6.157397 26 C 6.166610 6.682085 8.333409 6.593452 4.727562 27 C 5.211159 5.747885 7.034557 5.380245 4.114444 28 C 7.354623 7.797360 9.430513 7.667568 5.972632 29 C 6.571055 7.010591 8.300523 6.648686 5.498391 30 C 7.532647 7.944708 9.420308 7.695682 6.299093 31 C 8.911415 9.267240 10.721579 9.006377 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579864 34 H 2.758331 1.088596 2.834569 4.233022 3.100829 35 H 2.162071 4.168416 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716276 1.091656 3.442573 37 H 2.164986 4.701468 4.021580 1.092157 2.716923 38 H 3.223483 2.416014 2.742485 3.769921 3.755746 39 H 3.750589 3.880420 2.126387 3.626151 4.949019 40 H 5.142542 5.073633 3.421957 5.642332 6.450195 41 H 5.617354 5.715878 3.420722 5.387351 7.026749 42 H 5.086874 2.874595 3.923974 6.397651 5.602759 43 H 4.950645 5.457040 7.195037 5.791823 3.496425 44 H 6.496964 4.463366 5.019268 7.290405 7.000797 45 H 6.353411 6.877747 8.607183 6.892707 4.856999 46 H 4.553378 5.128135 6.179803 4.627230 3.701627 47 H 8.295339 8.709871 10.418293 8.638872 6.870420 48 H 7.031988 7.427465 8.542415 6.982343 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729290 4.310792 6.798869 4.487931 4.987969 22 C 6.646712 7.297453 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798462 1.474481 9.249584 9.165301 25 C 4.861950 4.345266 7.250921 5.529775 5.066681 26 C 9.112482 9.156478 2.509589 10.475902 10.518598 27 C 8.083727 7.567619 2.480818 9.389352 8.941239 28 C 10.302025 10.145716 3.778048 11.659428 11.522387 29 C 9.400978 8.732633 3.759061 10.690192 10.097026 30 C 10.435952 9.960611 4.269542 11.761412 11.335887 31 C 11.783961 11.180475 5.703928 13.095581 12.546951 32 H 2.732622 3.834485 4.309851 3.952149 4.793978 33 H 4.128557 4.489984 3.600774 5.458344 5.742156 34 H 2.888385 4.132015 4.740898 4.163712 5.122271 35 H 4.573336 3.848954 4.086576 5.597079 5.005700 36 H 3.398188 2.998775 5.344252 4.179507 3.846816 37 H 4.559789 4.625167 4.298084 5.519351 5.571650 38 H 4.022769 2.918533 4.926470 5.081354 4.236777 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660721 4.801608 7.060738 4.346265 5.358922 43 H 7.565814 8.337010 2.207954 8.900176 9.581541 44 H 5.748217 4.895789 7.966435 6.310729 5.522877 45 H 9.241562 9.551483 2.739009 10.604806 10.885630 46 H 7.313447 6.601674 2.664370 8.576633 7.966103 47 H 11.237180 11.178206 4.653450 12.602203 12.552807 48 H 9.734362 8.808969 4.626269 10.970962 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868503 0.000000 23 C 5.043296 8.835301 0.000000 24 C 7.775666 2.538228 9.791866 0.000000 25 C 2.087990 7.680942 5.595089 7.925373 0.000000 26 C 8.844684 3.029943 11.092069 1.398755 9.069868 27 C 7.889247 3.766728 9.742778 1.398227 7.678719 28 C 9.864764 4.410949 12.192862 2.419302 9.875374 29 C 9.015254 4.948615 10.974841 2.418631 8.610412 30 C 9.945673 5.212614 12.144151 2.795255 9.669851 31 C 11.167815 6.623556 13.418100 4.229659 10.739263 32 H 4.940905 4.218813 4.815519 5.690457 6.035508 33 H 3.203851 3.832675 6.120535 4.605623 3.871772 34 H 2.648081 4.578739 5.108109 5.994938 4.136968 35 H 6.393204 4.854217 5.749662 4.886787 6.519111 36 H 6.153580 5.777889 4.341755 6.391558 6.577655 37 H 7.003243 4.628219 5.943317 5.360824 7.591878 38 H 3.702623 5.675481 5.133692 5.598714 3.171080 39 H 4.708108 7.286803 3.369636 7.427930 4.306947 40 H 4.986883 8.486825 2.159289 9.959134 6.266772 41 H 5.781229 9.433179 2.138943 9.846514 5.544532 42 H 1.080659 6.923257 5.139247 8.155115 3.146953 43 H 7.607706 1.079181 9.805857 2.942459 8.489488 44 H 3.132015 8.509072 6.182847 8.500618 1.080530 45 H 9.029445 2.734904 11.337360 2.159061 9.482291 46 H 7.255433 4.024911 8.833430 2.140989 6.933472 47 H 10.735269 5.073701 13.185210 3.402323 10.807128 48 H 9.313754 5.888653 11.124704 3.401640 8.674831 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511004 8.384840 33 H 5.709565 4.866123 6.793950 6.099953 6.965701 34 H 7.037254 6.422653 8.245244 7.725886 8.553186 35 H 6.208885 4.685963 7.148651 5.868596 7.006725 36 H 7.673297 6.362454 8.730109 7.598718 8.701650 37 H 6.500647 5.568171 7.600452 6.816553 7.742329 38 H 6.934363 5.214803 7.774865 6.282927 7.495160 39 H 8.815327 7.018247 9.696778 8.090649 9.378229 40 H 11.126210 10.208078 12.358850 11.536322 12.551054 41 H 11.224210 9.494968 12.156473 10.573945 11.864471 42 H 9.154306 8.433594 10.255825 9.616214 10.469759 43 H 2.921021 4.307784 4.254799 5.307926 5.290333 44 H 9.644623 8.103591 10.338552 8.912552 10.006125 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282739 3.277210 0.000000 34 H 9.915847 2.613036 1.778631 0.000000 35 H 8.253178 3.057151 4.231623 4.726588 0.000000 36 H 9.984725 2.502766 4.713978 4.540447 1.774279 37 H 9.057424 2.480724 4.851980 4.875152 1.772862 38 H 8.660186 4.038192 2.586018 3.467530 3.459956 39 H 10.528897 4.291891 4.529120 4.591824 3.529977 40 H 13.912165 4.480257 6.133130 4.639572 6.470638 41 H 13.013087 5.771303 6.598840 6.125001 5.566011 42 H 11.739060 4.899311 3.588781 2.548361 6.825074 43 H 6.630673 5.153876 4.677177 5.364099 5.908641 44 H 10.977107 6.968150 4.766738 5.188992 7.119658 45 H 4.581281 6.841832 5.931423 7.069493 6.667527 46 H 4.598915 5.560680 4.360213 5.905407 3.838070 47 H 2.670946 8.953423 7.691452 9.091719 8.164389 48 H 2.672875 8.037525 6.577168 8.241453 6.090499 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804892 0.000000 39 H 3.128703 4.680003 2.435972 0.000000 40 H 4.990795 6.172176 6.056492 4.945695 0.000000 41 H 4.505564 6.271611 4.790544 2.501493 4.290932 42 H 6.420787 7.176772 4.530112 5.371929 4.624055 43 H 6.813186 5.588179 6.670877 8.347800 9.325440 44 H 7.261054 8.340703 3.696199 4.694898 7.081777 45 H 7.979230 6.701748 7.471937 9.321985 11.165785 46 H 5.535888 4.965249 4.288118 5.996060 9.448521 47 H 9.713307 8.508995 8.810393 10.755603 13.263513 48 H 7.846773 7.236287 6.354734 8.060399 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240413 0.000000 43 H 10.477867 7.589906 0.000000 44 H 5.812866 4.161989 9.319760 0.000000 45 H 11.661204 9.215365 2.264155 10.139433 0.000000 46 H 8.474608 7.866810 4.773338 7.333066 4.286455 47 H 13.207974 11.078387 4.708016 11.277644 2.455118 48 H 10.516631 10.006943 6.327843 8.855439 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993447427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3449 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000001245 -0.000000752 2 9 0.000000144 -0.000000823 -0.000000233 3 9 -0.000000112 0.000000204 -0.000000099 4 8 0.000000015 0.000000482 0.000000131 5 7 -0.000000387 -0.000000447 0.000000649 6 7 0.000000104 -0.000000217 -0.000000306 7 7 0.000000540 0.000000620 0.000001530 8 7 0.000000607 0.000000074 0.000002144 9 7 -0.000000145 0.000001041 0.000000061 10 6 -0.000000025 -0.000000081 0.000000104 11 6 0.000000054 0.000000007 -0.000000570 12 6 0.000000100 -0.000000597 0.000000313 13 6 -0.000000086 0.000000086 -0.000000011 14 6 0.000000088 0.000000316 -0.000000936 15 6 0.000000122 -0.000000014 -0.000000545 16 6 0.000000201 -0.000000396 -0.000000009 17 6 -0.000000103 0.000000550 0.000000038 18 6 0.000000090 -0.000000432 -0.000000599 19 6 -0.000000147 -0.000000332 -0.000000266 20 6 -0.000000122 0.000000563 0.000000075 21 6 -0.000000310 -0.000000773 0.000001053 22 6 0.000000166 -0.000000542 -0.000000540 23 6 0.000000179 0.000000151 0.000000011 24 6 0.000000038 -0.000000057 -0.000000376 25 6 -0.000001095 -0.000000866 0.000001098 26 6 0.000000049 -0.000000249 -0.000000514 27 6 -0.000000078 0.000000500 -0.000000088 28 6 -0.000000014 0.000000002 -0.000000387 29 6 -0.000000040 0.000000769 -0.000000000 30 6 -0.000000003 0.000000545 -0.000000156 31 6 -0.000000084 0.000000786 -0.000000059 32 1 0.000000086 -0.000000533 -0.000000633 33 1 0.000000022 -0.000000435 0.000000480 34 1 -0.000000007 -0.000000873 0.000000312 35 1 0.000000029 0.000000653 -0.000000771 36 1 0.000000077 0.000000434 -0.000000916 37 1 0.000000148 0.000000213 -0.000001320 38 1 -0.000000091 0.000000517 0.000000511 39 1 -0.000000122 0.000000846 0.000000200 40 1 0.000000137 -0.000000667 -0.000000215 41 1 -0.000000115 0.000000954 0.000000159 42 1 -0.000000072 -0.000001035 0.000001104 43 1 0.000000206 -0.000001047 -0.000000617 44 1 -0.000000240 0.000000329 0.000001951 45 1 0.000000148 -0.000000664 -0.000000570 46 1 -0.000000058 0.000000681 -0.000000118 47 1 0.000000077 -0.000000172 -0.000000390 48 1 -0.000000146 0.000001175 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000078 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -1.82D-11 DEPred=-7.67D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00027 0.00293 0.00331 0.00476 0.00554 Eigenvalues --- 0.00946 0.01039 0.01191 0.01510 0.01603 Eigenvalues --- 0.01822 0.01853 0.01965 0.02100 0.02124 Eigenvalues --- 0.02155 0.02174 0.02185 0.02213 0.02227 Eigenvalues --- 0.02230 0.02235 0.02239 0.02266 0.02274 Eigenvalues --- 0.02301 0.02311 0.02315 0.02357 0.02469 Eigenvalues --- 0.02519 0.02550 0.02729 0.02921 0.03899 Eigenvalues --- 0.04876 0.04916 0.05499 0.05594 0.05613 Eigenvalues --- 0.05685 0.05926 0.06134 0.06437 0.06550 Eigenvalues --- 0.07291 0.08309 0.08465 0.09401 0.12331 Eigenvalues --- 0.14487 0.15235 0.15758 0.15985 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16020 Eigenvalues --- 0.16047 0.16077 0.16115 0.16653 0.17097 Eigenvalues --- 0.17886 0.19195 0.20441 0.22022 0.22293 Eigenvalues --- 0.22784 0.23261 0.23393 0.24122 0.24209 Eigenvalues --- 0.24316 0.24676 0.24835 0.25007 0.25059 Eigenvalues --- 0.25317 0.25786 0.25997 0.26815 0.27432 Eigenvalues --- 0.28131 0.28782 0.29063 0.29807 0.31581 Eigenvalues --- 0.32168 0.32820 0.33637 0.34561 0.34637 Eigenvalues --- 0.34703 0.34758 0.34969 0.35084 0.35217 Eigenvalues --- 0.35513 0.35520 0.35587 0.35627 0.35689 Eigenvalues --- 0.35700 0.35742 0.35759 0.35956 0.36176 Eigenvalues --- 0.36283 0.40567 0.42272 0.42539 0.43043 Eigenvalues --- 0.43277 0.44248 0.45153 0.46177 0.46267 Eigenvalues --- 0.47013 0.47110 0.47758 0.48025 0.48135 Eigenvalues --- 0.48617 0.49344 0.49655 0.50650 0.52342 Eigenvalues --- 0.52956 0.53348 0.55170 0.56246 0.61439 Eigenvalues --- 0.64389 0.66186 1.30209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.71071921D-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: 0.74886 0.25114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 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-0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13648 0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.617808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759753 2.566659 2 9 0 -3.543444 -1.055015 1.754647 3 9 0 -7.013408 -1.082252 -1.381407 4 8 0 -0.862330 0.244486 -1.287212 5 7 0 -2.099021 2.037831 0.691490 6 7 0 1.536900 -1.035414 0.247048 7 7 0 -1.809543 2.731376 -0.433508 8 7 0 -3.459849 3.749813 0.707996 9 7 0 8.612172 1.017430 -1.643658 10 6 0 -1.548991 -0.227374 -0.153786 11 6 0 -0.892899 -1.582425 0.254262 12 6 0 -1.400882 0.801084 0.990620 13 6 0 -3.031319 -0.457724 -0.478491 14 6 0 -0.803451 -2.536940 -0.940220 15 6 0 0.470510 -1.411109 0.874463 16 6 0 -3.957855 -0.859282 0.478595 17 6 0 -3.517294 -0.278519 -1.772414 18 6 0 2.641097 -0.992003 1.073309 19 6 0 -5.295855 -1.076202 0.211072 20 6 0 -4.853218 -0.484074 -2.093820 21 6 0 -3.086818 2.660102 1.352032 22 6 0 2.395864 -1.350549 2.367405 23 6 0 -5.720541 -0.879297 -1.091548 24 6 0 3.935181 -0.570504 0.506053 25 6 0 -2.652983 3.745241 -0.378274 26 6 0 5.119432 -0.637612 1.247379 27 6 0 3.985961 -0.089400 -0.805815 28 6 0 6.322547 -0.229835 0.699582 29 6 0 5.185193 0.320007 -1.363235 30 6 0 6.361199 0.252941 -0.611904 31 6 0 7.606799 0.676019 -1.183746 32 1 0 -1.543584 -2.021500 1.015014 33 1 0 -0.341145 1.025300 1.121043 34 1 0 -1.805784 0.414218 1.924124 35 1 0 -0.140028 -2.123278 -1.698995 36 1 0 -1.788613 -2.697627 -1.382203 37 1 0 -0.408847 -3.503375 -0.619128 38 1 0 -1.035538 1.201921 -1.363735 39 1 0 -2.814126 0.022701 -2.538477 40 1 0 -5.978576 -1.386718 0.991352 41 1 0 -5.223749 -0.343237 -3.101750 42 1 0 -3.491586 2.291175 2.283632 43 1 0 3.081599 -1.391261 3.199717 44 1 0 -2.680974 4.504532 -1.146544 45 1 0 5.108589 -1.019317 2.261965 46 1 0 3.068368 -0.041361 -1.378748 47 1 0 7.236029 -0.286027 1.280184 48 1 0 5.216749 0.693624 -2.380246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629867 4.257931 6.293239 0.000000 5 N 5.098627 3.575242 6.179241 2.942916 0.000000 6 N 2.557510 5.299352 8.704127 3.122243 4.781452 7 N 5.972409 4.704380 6.520926 2.794753 1.352932 8 N 7.172573 4.918215 6.351554 4.797424 2.187009 9 N 9.349651 12.790719 15.768201 9.512659 11.010167 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355014 2.390540 3.840853 12 C 3.691030 2.935884 6.377610 2.405900 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118977 6.393303 2.803605 5.026879 15 C 1.748577 4.124724 7.823434 3.031551 4.304783 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222277 9.962090 4.401700 5.638652 19 C 6.514865 2.335384 2.342223 4.862635 4.488625 20 C 7.391055 4.105140 2.351971 4.136255 4.658708 21 C 5.970960 3.764664 6.074126 4.212975 1.341372 22 C 1.717605 5.978143 10.132126 5.149388 5.873143 23 C 7.476085 3.587680 1.340415 4.990329 4.980388 24 C 3.983940 7.597603 11.121870 5.186148 6.576427 25 C 7.105463 5.327732 6.582117 4.035826 2.089622 26 C 4.709789 8.687748 12.422319 6.556197 7.718359 27 C 4.970125 8.011262 11.059076 4.883559 6.617706 28 C 6.082374 9.956498 13.524231 7.469591 8.721535 29 C 6.287467 9.370218 12.278946 6.048473 7.760966 30 C 6.764312 10.267096 13.463096 7.255032 8.744140 31 C 8.194885 11.660126 14.726881 8.480747 9.978676 32 H 2.772961 2.341066 6.045162 3.301370 4.109908 33 H 3.318804 3.870902 7.431226 2.584763 2.073611 34 H 3.408560 2.281848 6.347070 3.351357 2.059488 35 H 4.370561 4.965085 6.959019 2.509501 5.183329 36 H 4.781765 3.951890 5.468813 3.085944 5.178911 37 H 3.809006 4.631951 7.075530 3.833855 5.939644 38 H 5.231714 4.594307 6.399428 0.975981 2.460425 39 H 6.470621 4.486010 4.493739 2.329025 3.873604 40 H 6.910530 2.573425 2.606446 5.833408 5.183473 41 H 8.348629 5.187932 2.590097 4.760245 5.460959 42 H 5.864601 3.388141 6.100471 4.883938 2.130337 43 H 2.453820 6.789145 11.090146 6.193770 6.699903 44 H 8.045488 6.330034 7.073704 4.634139 3.130760 45 H 4.441693 8.666967 12.657840 7.060151 7.985123 46 H 4.893056 7.386590 10.135366 3.942141 5.942292 47 H 6.784520 10.817277 14.517730 8.512132 9.637947 48 H 7.108816 9.843579 12.398715 6.192871 8.047543 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630814 12.598804 0.000000 10 C 3.215015 2.983343 4.495783 10.344974 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559848 12 C 3.543471 2.433346 3.607523 10.356035 1.545745 13 C 4.661412 3.415424 4.392580 11.794260 1.534859 14 C 3.023480 5.387405 7.021135 10.088722 2.551158 15 C 1.293053 4.906080 6.489264 8.861455 2.556738 16 C 5.502452 4.282523 4.641594 12.885324 2.569405 17 C 5.495088 3.710600 4.731088 12.199180 2.548880 18 C 1.379798 5.995185 7.735620 6.861010 4.432522 19 C 6.832972 5.202644 5.187319 14.186491 3.859096 20 C 6.827683 4.728606 5.264736 13.556323 3.840253 21 C 6.021345 2.196512 1.319623 12.187653 3.601377 22 C 2.309339 6.495590 7.940826 7.767782 4.814542 23 C 7.381508 5.363384 5.456899 14.468208 4.325070 24 C 2.456619 6.692313 8.566936 5.386746 5.534372 25 C 6.387551 1.319986 1.353158 11.659582 4.129269 26 C 3.740781 7.885820 9.651139 4.826643 6.826377 27 C 2.828668 6.456257 8.513006 4.829998 5.574932 28 C 4.874029 8.728319 10.560916 3.505541 7.917661 29 C 4.211914 7.456905 9.528396 3.508449 6.863791 30 C 5.066706 8.540228 10.508246 2.591493 7.937989 31 C 6.466826 9.667205 11.640343 1.157089 9.257723 32 H 3.324383 4.975820 6.088874 10.928998 2.141264 33 H 2.921894 2.735602 4.161718 9.370459 2.157145 34 H 4.010929 3.305702 3.916771 11.028451 2.189816 35 H 2.789734 5.287382 7.162962 9.298823 2.822641 36 H 4.059119 5.511310 6.980791 11.047458 2.769220 37 H 3.259912 6.392850 7.979888 10.142293 3.499808 38 H 3.770640 1.950292 4.081801 9.653533 1.941776 39 H 5.273537 3.574493 4.984767 11.504368 2.711062 40 H 7.560409 6.030734 5.727847 15.020423 4.719814 41 H 7.576274 5.313149 5.863323 13.978918 4.712511 42 H 6.363925 3.225817 2.147385 12.788549 4.007214 43 H 3.351265 7.356612 8.685037 7.736104 5.834636 44 H 7.100955 2.100451 2.148387 11.829714 4.965671 45 H 4.100867 8.318283 9.928623 5.628260 7.126458 46 H 2.444738 5.689953 7.832312 5.650220 4.780704 47 H 5.840292 9.688335 11.446274 3.484483 8.901476 48 H 4.840819 7.570403 9.703653 3.489457 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524820 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507608 2.899897 3.873272 2.486673 0.000000 16 C 3.157090 3.091455 1.391306 3.844196 4.480139 17 C 3.563009 3.644049 1.393744 3.627390 4.918465 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432172 4.393486 2.446658 4.862193 5.814054 20 C 4.733285 4.804584 2.435015 4.684621 6.165402 21 C 4.900757 2.535537 3.615900 6.121881 5.427468 22 C 3.916006 4.576063 6.192785 4.752212 2.437116 23 C 5.060802 5.081196 2.790246 5.191190 6.517448 24 C 4.939407 5.530789 7.036631 5.330404 3.584172 25 C 5.646417 3.479898 4.221149 6.572850 6.157395 26 C 6.166610 6.682085 8.333410 6.593449 4.727562 27 C 5.211158 5.747888 7.034559 5.380240 4.114444 28 C 7.354623 7.797362 9.430514 7.667563 5.972632 29 C 6.571054 7.010596 8.300525 6.648680 5.498390 30 C 7.532646 7.944711 9.420310 7.695676 6.299093 31 C 8.911414 9.267245 10.721582 9.006370 7.714853 32 H 1.093124 2.826295 2.624749 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579860 34 H 2.758330 1.088596 2.834569 4.233022 3.100826 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245186 2.716280 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716921 38 H 3.223483 2.416015 2.742484 3.769922 3.755748 39 H 3.750591 3.880420 2.126388 3.626156 4.949021 40 H 5.142539 5.073634 3.421957 5.642331 6.450191 41 H 5.617353 5.715878 3.420722 5.387354 7.026749 42 H 5.086874 2.874594 3.923979 6.397654 5.602755 43 H 4.950645 5.457026 7.195031 5.791828 3.496425 44 H 6.496962 4.463365 5.019266 7.290404 7.000795 45 H 6.353411 6.877746 8.607183 6.892705 4.856999 46 H 4.553376 5.128139 6.179806 4.627224 3.701626 47 H 8.295338 8.709873 10.418294 8.638868 6.870419 48 H 7.031986 7.427471 8.542418 6.982336 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627025 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310796 6.798865 4.487940 4.987976 22 C 6.646706 7.297451 1.365057 7.992971 8.555846 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798465 1.474481 9.249583 9.165303 25 C 4.861949 4.345262 7.250921 5.529776 5.066679 26 C 9.112481 9.156480 2.509589 10.475901 10.518599 27 C 8.083727 7.567623 2.480818 9.389353 8.941242 28 C 10.302024 10.145718 3.778048 11.659428 11.522390 29 C 9.400979 8.732637 3.759061 10.690193 10.097030 30 C 10.435952 9.960615 4.269542 11.761412 11.335891 31 C 11.783962 11.180479 5.703928 13.095582 12.546955 32 H 2.732618 3.834484 4.309851 3.952145 4.793976 33 H 4.128557 4.489985 3.600772 5.458344 5.742157 34 H 2.888385 4.132015 4.740896 4.163712 5.122271 35 H 4.573335 3.848955 4.086576 5.597078 5.005701 36 H 3.398190 2.998781 5.344251 4.179509 3.846820 37 H 4.559790 4.625171 4.298079 5.519352 5.571654 38 H 4.022769 2.918533 4.926472 5.081354 4.236778 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150447 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660730 4.801614 7.060732 4.346277 5.358930 43 H 7.565806 8.337006 2.207954 8.900169 9.581537 44 H 5.748218 4.895786 7.966435 6.310731 5.522877 45 H 9.241560 9.551484 2.739009 10.604804 10.885631 46 H 7.313448 6.601678 2.664369 8.576634 7.966106 47 H 11.237179 11.178209 4.653450 12.602202 12.552809 48 H 9.734364 8.808974 4.626268 10.970964 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868487 0.000000 23 C 5.043305 8.835296 0.000000 24 C 7.775665 2.538228 9.791867 0.000000 25 C 2.087990 7.680931 5.595090 7.925377 0.000000 26 C 8.844682 3.029944 11.092069 1.398755 9.069872 27 C 7.889250 3.766727 9.742780 1.398227 7.678726 28 C 9.864765 4.410950 12.192863 2.419302 9.875380 29 C 9.015259 4.948615 10.974843 2.418631 8.610423 30 C 9.945677 5.212614 12.144153 2.795255 9.669861 31 C 11.167820 6.623556 13.418103 4.229659 10.739275 32 H 4.940906 4.218814 4.815516 5.690457 6.035505 33 H 3.203850 3.832662 6.120536 4.605623 3.871773 34 H 2.648081 4.578728 5.108109 5.994938 4.136967 35 H 6.393204 4.854221 5.749661 4.886786 6.519108 36 H 6.153587 5.777891 4.341758 6.391556 6.577656 37 H 7.003245 4.628223 5.943320 5.360816 7.591877 38 H 3.702624 5.675477 5.133693 5.598719 3.171078 39 H 4.708110 7.286803 3.369636 7.427934 4.306941 40 H 4.986893 8.486818 2.159289 9.959132 6.266773 41 H 5.781235 9.433177 2.138943 9.846517 5.544529 42 H 1.080659 6.923239 5.139258 8.155112 3.146953 43 H 7.607684 1.079181 9.805852 2.942460 8.489471 44 H 3.132015 8.509060 6.182848 8.500622 1.080530 45 H 9.029441 2.734906 11.337359 2.159061 9.482293 46 H 7.255437 4.024910 8.833432 2.140989 6.933481 47 H 10.735269 5.073702 13.185210 3.402323 10.807134 48 H 9.313762 5.888652 11.124708 3.401640 8.674845 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709565 4.866126 6.793952 6.099958 6.965705 34 H 7.037254 6.422656 8.245245 7.725889 8.553190 35 H 6.208883 4.685959 7.148648 5.868591 7.006720 36 H 7.673294 6.362450 8.730105 7.598713 8.701646 37 H 6.500639 5.568160 7.600442 6.816541 7.742317 38 H 6.934367 5.214810 7.774871 6.282936 7.495167 39 H 8.815331 7.018253 9.696783 8.090655 9.378235 40 H 11.126207 10.208077 12.358849 11.536322 12.551054 41 H 11.224213 9.494972 12.156477 10.573949 11.864475 42 H 9.154301 8.433595 10.255823 9.616217 10.469761 43 H 2.921023 4.307783 4.254801 5.307926 5.290334 44 H 9.644628 8.103600 10.338559 8.912564 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282745 3.277209 0.000000 34 H 9.915852 2.613035 1.778631 0.000000 35 H 8.253173 3.057151 4.231620 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540449 1.774279 37 H 9.057411 2.480726 4.851977 4.875151 1.772862 38 H 8.660194 4.038193 2.586020 3.467531 3.459955 39 H 10.528903 4.291891 4.529120 4.591824 3.529981 40 H 13.912165 4.480252 6.133130 4.639572 6.470636 41 H 13.013092 5.771301 6.598841 6.125000 5.566012 42 H 11.739062 4.899313 3.588778 2.548360 6.825075 43 H 6.630673 5.153877 4.677160 5.364085 5.908646 44 H 10.977120 6.968148 4.766740 5.188991 7.119655 45 H 4.581281 6.841832 5.931421 7.069492 6.667526 46 H 4.598915 5.560678 4.360217 5.905410 3.838064 47 H 2.670946 8.953423 7.691454 9.091720 8.164386 48 H 2.672875 8.037524 6.577174 8.241458 6.090492 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804892 0.000000 39 H 3.128711 4.680009 2.435971 0.000000 40 H 4.990795 6.172177 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790544 2.501493 4.290932 42 H 6.420795 7.176775 4.530113 5.371932 4.624067 43 H 6.813189 5.588186 6.670870 8.347798 9.325432 44 H 7.261056 8.340702 3.696197 4.694892 7.081780 45 H 7.979228 6.701742 7.471941 9.321988 11.165781 46 H 5.535884 4.965237 4.288126 5.996066 9.448521 47 H 9.713304 8.508986 8.810398 10.755608 13.263511 48 H 7.846768 7.236274 6.354743 8.060405 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477864 7.589882 0.000000 44 H 5.812864 4.161989 9.319743 0.000000 45 H 11.661206 9.215358 2.264158 10.139435 0.000000 46 H 8.474612 7.866812 4.773337 7.333075 4.286454 47 H 13.207977 11.078384 4.708018 11.277651 2.455118 48 H 10.516636 10.006949 6.327843 8.855454 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993411581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2587. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2334 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000000449 -0.000000671 2 9 0.000000026 -0.000000836 -0.000000257 3 9 -0.000000219 0.000000180 -0.000000131 4 8 -0.000000057 0.000000340 -0.000000001 5 7 -0.000000055 -0.000000157 0.000001243 6 7 0.000000029 0.000000162 -0.000000422 7 7 -0.000000918 -0.000000639 0.000000419 8 7 -0.000001129 -0.000001049 0.000000944 9 7 -0.000000206 0.000001024 0.000000088 10 6 -0.000000067 -0.000000097 0.000000340 11 6 0.000000079 -0.000000207 -0.000000548 12 6 0.000000098 -0.000000442 0.000000352 13 6 -0.000000071 0.000000077 -0.000000285 14 6 0.000000051 0.000000336 -0.000000997 15 6 0.000000231 -0.000000722 -0.000000462 16 6 0.000000151 -0.000000378 0.000000038 17 6 -0.000000011 0.000000512 0.000000161 18 6 -0.000000076 0.000000006 -0.000000403 19 6 -0.000000049 -0.000000332 -0.000000156 20 6 -0.000000169 0.000000580 0.000000051 21 6 0.000000546 -0.000000662 0.000001365 22 6 0.000000327 -0.000001372 -0.000000601 23 6 0.000000331 0.000000233 0.000000032 24 6 0.000000043 0.000000010 -0.000000374 25 6 0.000000952 0.000000991 0.000002622 26 6 0.000000205 -0.000000245 -0.000000401 27 6 -0.000000080 0.000000495 -0.000000322 28 6 -0.000000053 -0.000000075 -0.000000186 29 6 -0.000000096 0.000000763 -0.000000052 30 6 -0.000000049 0.000000554 -0.000000180 31 6 0.000000049 0.000000851 -0.000000126 32 1 0.000000236 -0.000000493 -0.000000725 33 1 -0.000000030 -0.000000391 0.000000497 34 1 0.000000034 -0.000000858 0.000000256 35 1 0.000000017 0.000000647 -0.000000774 36 1 0.000000062 0.000000472 -0.000000916 37 1 0.000000105 0.000000241 -0.000001295 38 1 -0.000000072 0.000000556 0.000000600 39 1 -0.000000086 0.000000807 0.000000174 40 1 0.000000134 -0.000000667 -0.000000200 41 1 -0.000000133 0.000000953 0.000000120 42 1 -0.000000063 -0.000000924 0.000001051 43 1 0.000000228 -0.000001169 -0.000000684 44 1 -0.000000327 0.000000296 0.000001860 45 1 0.000000151 -0.000000651 -0.000000602 46 1 -0.000000026 0.000000708 -0.000000109 47 1 0.000000093 -0.000000175 -0.000000365 48 1 -0.000000174 0.000001194 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000810 RMS 0.000000117 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 3.64D-12 DEPred=-2.62D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00108 0.00227 0.00311 0.00404 0.00545 Eigenvalues --- 0.00943 0.00991 0.01064 0.01510 0.01555 Eigenvalues --- 0.01849 0.01875 0.01941 0.02076 0.02124 Eigenvalues --- 0.02148 0.02173 0.02193 0.02211 0.02213 Eigenvalues --- 0.02230 0.02235 0.02239 0.02262 0.02267 Eigenvalues --- 0.02292 0.02304 0.02313 0.02354 0.02485 Eigenvalues --- 0.02542 0.02566 0.02688 0.02918 0.03897 Eigenvalues --- 0.04892 0.04907 0.05496 0.05594 0.05626 Eigenvalues --- 0.05679 0.05905 0.06097 0.06452 0.06557 Eigenvalues --- 0.07235 0.08267 0.08443 0.09412 0.12361 Eigenvalues --- 0.14163 0.15114 0.15687 0.15968 0.15990 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16021 0.16085 0.16110 0.16587 0.17089 Eigenvalues --- 0.17941 0.19346 0.20651 0.21995 0.22242 Eigenvalues --- 0.22789 0.23096 0.23237 0.24047 0.24141 Eigenvalues --- 0.24269 0.24692 0.24818 0.25007 0.25058 Eigenvalues --- 0.25330 0.25782 0.26019 0.26732 0.27345 Eigenvalues --- 0.27942 0.28674 0.29020 0.29747 0.31545 Eigenvalues --- 0.32146 0.32738 0.33538 0.34529 0.34608 Eigenvalues --- 0.34698 0.34756 0.34983 0.35071 0.35203 Eigenvalues --- 0.35479 0.35515 0.35571 0.35609 0.35633 Eigenvalues --- 0.35694 0.35739 0.35760 0.35944 0.36178 Eigenvalues --- 0.36245 0.40341 0.41916 0.42333 0.42912 Eigenvalues --- 0.43286 0.44092 0.45119 0.45995 0.46226 Eigenvalues --- 0.47000 0.47121 0.47745 0.47951 0.48111 Eigenvalues --- 0.48583 0.49315 0.49631 0.50614 0.52276 Eigenvalues --- 0.52963 0.53377 0.55217 0.56258 0.61307 Eigenvalues --- 0.64159 0.66050 1.30032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.95195469D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36226 0.49288 0.14486 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 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0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00637 -0.00000 -0.00000 -0.00000 -0.00001 0.00636 D2 3.12450 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00480 0.00000 0.00001 0.00000 0.00001 -0.00479 D4 3.13124 0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11044 0.00000 0.00000 0.00000 0.00001 3.11045 D9 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D10 -0.99011 0.00000 0.00000 -0.00000 0.00000 -0.99011 D11 1.09651 0.00000 0.00000 0.00000 0.00000 1.09651 D12 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D13 2.11074 -0.00000 -0.00000 0.00000 0.00000 2.11075 D14 -2.08583 -0.00000 0.00000 0.00000 0.00000 -2.08583 D15 -0.02340 -0.00000 0.00000 0.00000 0.00000 -0.02340 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 -0.00000 0.00000 -3.11066 D19 0.03582 -0.00000 -0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00340 -0.00000 -0.00001 -0.00000 -0.00001 0.00339 D25 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00778 -0.00000 -0.00001 -0.00000 -0.00001 0.00777 D27 -3.13894 -0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00705 0.00000 0.00001 0.00000 0.00001 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 -0.00000 0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 -0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 0.00000 -0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 -0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D82 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 -0.00000 -0.00000 -0.00001 0.00259 D86 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02260 0.00000 0.00000 0.00000 0.00000 -3.02259 D90 0.11995 0.00000 0.00000 0.00000 0.00000 0.11995 D91 0.12570 -0.00000 0.00000 -0.00000 -0.00000 0.12570 D92 -3.01494 0.00000 0.00000 -0.00000 0.00000 -3.01494 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.417438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759759 2.566659 2 9 0 -3.543445 -1.055010 1.754650 3 9 0 -7.013409 -1.082246 -1.381403 4 8 0 -0.862330 0.244481 -1.287213 5 7 0 -2.099020 2.037831 0.691486 6 7 0 1.536899 -1.035412 0.247050 7 7 0 -1.809542 2.731373 -0.433515 8 7 0 -3.459848 3.749814 0.707986 9 7 0 8.612168 1.017443 -1.643654 10 6 0 -1.548991 -0.227376 -0.153785 11 6 0 -0.892899 -1.582427 0.254264 12 6 0 -1.400882 0.801084 0.990618 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803452 -2.536943 -0.940217 15 6 0 0.470510 -1.411111 0.874465 16 6 0 -3.957856 -0.859279 0.478598 17 6 0 -3.517294 -0.278523 -1.772413 18 6 0 2.641097 -0.992006 1.073309 19 6 0 -5.295857 -1.076197 0.211075 20 6 0 -4.853219 -0.484075 -2.093818 21 6 0 -3.086817 2.660104 1.352025 22 6 0 2.395867 -1.350562 2.367403 23 6 0 -5.720542 -0.879294 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652976 3.745242 -0.378281 26 6 0 5.119433 -0.637619 1.247376 27 6 0 3.985959 -0.089391 -0.805811 28 6 0 6.322548 -0.229839 0.699580 29 6 0 5.185190 0.320020 -1.363230 30 6 0 6.361197 0.252947 -0.611902 31 6 0 7.606796 0.676028 -1.183743 32 1 0 -1.543584 -2.021502 1.015017 33 1 0 -0.341144 1.025301 1.121043 34 1 0 -1.805785 0.414220 1.924123 35 1 0 -0.140027 -2.123283 -1.698991 36 1 0 -1.788614 -2.697627 -1.382201 37 1 0 -0.408851 -3.503378 -0.619125 38 1 0 -1.035536 1.201916 -1.363736 39 1 0 -2.814125 0.022694 -2.538477 40 1 0 -5.978578 -1.386709 0.991356 41 1 0 -5.223749 -0.343240 -3.101748 42 1 0 -3.491586 2.291180 2.283626 43 1 0 3.081604 -1.391279 3.199713 44 1 0 -2.680966 4.504531 -1.146552 45 1 0 5.108592 -1.019332 2.261959 46 1 0 3.068364 -0.041346 -1.378742 47 1 0 7.236030 -0.286036 1.280180 48 1 0 5.216744 0.693645 -2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098634 3.575241 6.179237 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122241 4.781449 7 N 5.972415 4.704379 6.520921 2.794753 1.352932 8 N 7.172582 4.918214 6.351547 4.797424 2.187009 9 N 9.349651 12.790718 15.768200 9.512657 11.010160 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091071 6.355016 2.390539 3.840854 12 C 3.691036 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118980 6.393306 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031551 4.304784 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222279 9.962091 4.401701 5.638654 19 C 6.514868 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970968 3.764664 6.074121 4.212975 1.341372 22 C 1.717605 5.978148 10.132129 5.149392 5.873152 23 C 7.476088 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597604 11.121871 5.186147 6.576426 25 C 7.105469 5.327734 6.582118 4.035827 2.089622 26 C 4.709789 8.687750 12.422320 6.556198 7.718362 27 C 4.970125 8.011261 11.059076 4.883556 6.617698 28 C 6.082374 9.956500 13.524231 7.469591 8.721536 29 C 6.287467 9.370217 12.278946 6.048470 7.760957 30 C 6.764312 10.267096 13.463096 7.255030 8.744135 31 C 8.194885 11.660126 14.726881 8.480746 9.978670 32 H 2.772960 2.341070 6.045165 3.301370 4.109910 33 H 3.318811 3.870902 7.431225 2.584765 2.073611 34 H 3.408567 2.281846 6.347068 3.351357 2.059488 35 H 4.370558 4.965088 6.959023 2.509499 5.183329 36 H 4.781764 3.951893 5.468815 3.085939 5.178908 37 H 3.809003 4.631953 7.075531 3.833853 5.939644 38 H 5.231716 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873604 40 H 6.910533 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760244 5.460957 42 H 5.864611 3.388140 6.100465 4.883939 2.130337 43 H 2.453821 6.789151 11.090150 6.193774 6.699916 44 H 8.045493 6.330035 7.073705 4.634140 3.130760 45 H 4.441693 8.666971 12.657842 7.060153 7.985130 46 H 4.893056 7.386588 10.135366 3.942136 5.942279 47 H 6.784520 10.817279 14.517731 8.512132 9.637950 48 H 7.108816 9.843577 12.398714 6.192867 8.047529 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933854 2.250279 0.000000 9 N 7.605814 10.630806 12.598795 0.000000 10 C 3.215013 2.983342 4.495782 10.344972 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543469 2.433346 3.607524 10.356031 1.545744 13 C 4.661411 3.415423 4.392579 11.794259 1.534859 14 C 3.023482 5.387403 7.021133 10.088726 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556739 16 C 5.502452 4.282521 4.641591 12.885323 2.569405 17 C 5.495087 3.710598 4.731086 12.199179 2.548880 18 C 1.379797 5.995186 7.735622 6.861010 4.432523 19 C 6.832973 5.202641 5.187314 14.186490 3.859096 20 C 6.827682 4.728602 5.264732 13.556322 3.840253 21 C 6.021342 2.196512 1.319623 12.187645 3.601377 22 C 2.309339 6.495599 7.940837 7.767781 4.814545 23 C 7.381508 5.363379 5.456893 14.468207 4.325070 24 C 2.456619 6.692311 8.566935 5.386746 5.534371 25 C 6.387547 1.319986 1.353158 11.659569 4.129271 26 C 3.740781 7.885822 9.651143 4.826643 6.826377 27 C 2.828668 6.456248 8.512996 4.829998 5.574930 28 C 4.874029 8.728319 10.560917 3.505542 7.917661 29 C 4.211914 7.456894 9.528384 3.508449 6.863789 30 C 5.066706 8.540222 10.508239 2.591493 7.937988 31 C 6.466826 9.667198 11.640335 1.157089 9.257721 32 H 3.324383 4.975821 6.088876 10.928999 2.141264 33 H 2.921892 2.735603 4.161718 9.370455 2.157146 34 H 4.010929 3.305702 3.916771 11.028448 2.189815 35 H 2.789735 5.287380 7.162961 9.298825 2.822641 36 H 4.059120 5.511304 6.980787 11.047460 2.769217 37 H 3.259917 6.392848 7.979887 10.142301 3.499807 38 H 3.770635 1.950290 4.081801 9.653527 1.941776 39 H 5.273534 3.574492 4.984767 11.504365 2.711061 40 H 7.560410 6.030731 5.727841 15.020423 4.719814 41 H 7.576273 5.313146 5.863319 13.978916 4.712511 42 H 6.363924 3.225817 2.147385 12.788542 4.007215 43 H 3.351265 7.356624 8.685053 7.736103 5.834641 44 H 7.100950 2.100451 2.148387 11.829699 4.965672 45 H 4.100867 8.318290 9.928632 5.628260 7.126460 46 H 2.444739 5.689938 7.832297 5.650219 4.780700 47 H 5.840292 9.688338 11.446279 3.484483 8.901477 48 H 4.840820 7.570387 9.703635 3.489457 7.181959 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844198 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422624 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733286 4.804583 2.435015 4.684621 6.165403 21 C 4.900758 2.535537 3.615899 6.121881 5.427470 22 C 3.916006 4.576071 6.192788 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939408 5.530789 7.036631 5.330405 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166610 6.682088 8.333411 6.593448 4.727561 27 C 5.211159 5.747882 7.034558 5.380244 4.114444 28 C 7.354623 7.797363 9.430515 7.667563 5.972632 29 C 6.571055 7.010590 8.300523 6.648685 5.498391 30 C 7.532646 7.944708 9.420309 7.695679 6.299093 31 C 8.911415 9.267241 10.721580 9.006374 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162071 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742485 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142542 5.073632 3.421957 5.642335 6.450193 41 H 5.617354 5.715877 3.420722 5.387353 7.026750 42 H 5.086877 2.874596 3.923979 6.397655 5.602759 43 H 4.950645 5.457036 7.195035 5.791824 3.496425 44 H 6.496963 4.463366 5.019268 7.290404 7.000796 45 H 6.353410 6.877752 8.607184 6.892702 4.856999 46 H 4.553378 5.128130 6.179803 4.627231 3.701627 47 H 8.295338 8.709875 10.418295 8.638867 6.870419 48 H 7.031988 7.427462 8.542415 6.982343 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729295 4.310795 6.798867 4.487936 4.987973 22 C 6.646709 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249583 9.165303 25 C 4.861951 4.345266 7.250921 5.529777 5.066682 26 C 9.112482 9.156480 2.509589 10.475902 10.518600 27 C 8.083726 7.567621 2.480818 9.389352 8.941241 28 C 10.302025 10.145718 3.778048 11.659429 11.522390 29 C 9.400977 8.732635 3.759061 10.690192 10.097029 30 C 10.435952 9.960614 4.269542 11.761412 11.335890 31 C 11.783961 11.180478 5.703928 13.095582 12.546954 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600774 5.458343 5.742157 34 H 2.888382 4.132013 4.740899 4.163709 5.122269 35 H 4.573338 3.848956 4.086574 5.597081 5.005703 36 H 3.398191 2.998777 5.344250 4.179511 3.846818 37 H 4.559791 4.625168 4.298082 5.519354 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236779 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660727 4.801613 7.060736 4.346273 5.358927 43 H 7.565811 8.337009 2.207954 8.900173 9.581540 44 H 5.748219 4.895789 7.966434 6.310731 5.522879 45 H 9.241562 9.551485 2.739009 10.604806 10.885631 46 H 7.313446 6.601676 2.664370 8.576633 7.966104 47 H 11.237181 11.178209 4.653450 12.602203 12.552809 48 H 9.734362 8.808972 4.626268 10.970962 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043301 8.835299 0.000000 24 C 7.775664 2.538228 9.791867 0.000000 25 C 2.087989 7.680939 5.595091 7.925373 0.000000 26 C 8.844686 3.029944 11.092070 1.398755 9.069872 27 C 7.889241 3.766727 9.742779 1.398227 7.678714 28 C 9.864765 4.410949 12.192863 2.419302 9.875377 29 C 9.015249 4.948615 10.974842 2.418631 8.610408 30 C 9.945671 5.212614 12.144152 2.795255 9.669851 31 C 11.167813 6.623556 13.418102 4.229659 10.739263 32 H 4.940908 4.218813 4.815518 5.690457 6.035508 33 H 3.203849 3.832672 6.120534 4.605623 3.871772 34 H 2.648081 4.578737 5.108106 5.994939 4.136968 35 H 6.393204 4.854218 5.749664 4.886785 6.519108 36 H 6.153585 5.777889 4.341759 6.391556 6.577654 37 H 7.003245 4.628219 5.943320 5.360820 7.591877 38 H 3.702624 5.675480 5.133693 5.598715 3.171079 39 H 4.708110 7.286804 3.369636 7.427933 4.306946 40 H 4.986889 8.486822 2.159289 9.959133 6.266774 41 H 5.781233 9.433179 2.138943 9.846516 5.544532 42 H 1.080659 6.923252 5.139253 8.155113 3.146953 43 H 7.607699 1.079181 9.805855 2.942459 8.489482 44 H 3.132014 8.509068 6.182849 8.500618 1.080530 45 H 9.029449 2.734905 11.337360 2.159061 9.482298 46 H 7.255424 4.024911 8.833431 2.140989 6.933463 47 H 10.735272 5.073701 13.185211 3.402323 10.807134 48 H 9.313747 5.888652 11.124706 3.401640 8.674824 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511004 8.384840 33 H 5.709568 4.866120 6.793953 6.099952 6.965702 34 H 7.037258 6.422652 8.245248 7.725885 8.553188 35 H 6.208881 4.685963 7.148647 5.868595 7.006722 36 H 7.673293 6.362453 8.730105 7.598717 8.701647 37 H 6.500641 5.568170 7.600445 6.816551 7.742324 38 H 6.934366 5.214802 7.774869 6.282927 7.495162 39 H 8.815330 7.018250 9.696782 8.090653 9.378233 40 H 11.126209 10.208077 12.358850 11.536322 12.551054 41 H 11.224213 9.494971 12.156476 10.573948 11.864474 42 H 9.154307 8.433589 10.255826 9.616209 10.469757 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644627 8.103586 10.338556 8.912548 10.006125 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282741 3.277210 0.000000 34 H 9.915849 2.613037 1.778631 0.000000 35 H 8.253175 3.057151 4.231621 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540448 1.774279 37 H 9.057419 2.480725 4.851979 4.875152 1.772862 38 H 8.660188 4.038193 2.586020 3.467530 3.459954 39 H 10.528901 4.291890 4.529121 4.591823 3.529979 40 H 13.912165 4.480256 6.133128 4.639569 6.470640 41 H 13.013091 5.771302 6.598841 6.124998 5.566013 42 H 11.739057 4.899317 3.588779 2.548362 6.825076 43 H 6.630672 5.153877 4.677172 5.364097 5.908642 44 H 10.977107 6.968151 4.766739 5.188992 7.119655 45 H 4.581281 6.841831 5.931428 7.069499 6.667522 46 H 4.598915 5.560680 4.360208 5.905403 3.838072 47 H 2.670947 8.953422 7.691457 9.091724 8.164384 48 H 2.672875 8.037525 6.577164 8.241451 6.090499 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128704 4.680004 2.435973 0.000000 40 H 4.990799 6.172179 6.056493 4.945695 0.000000 41 H 4.505567 6.271613 4.790546 2.501493 4.290932 42 H 6.420794 7.176776 4.530113 5.371932 4.624062 43 H 6.813186 5.588181 6.670875 8.347800 9.325436 44 H 7.261054 8.340701 3.696197 4.694897 7.081780 45 H 7.979225 6.701739 7.471942 9.321988 11.165784 46 H 5.535890 4.965250 4.288114 5.996063 9.448520 47 H 9.713303 8.508987 8.810397 10.755607 13.263513 48 H 7.846773 7.236286 6.354732 8.060402 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477867 7.589899 0.000000 44 H 5.812867 4.161989 9.319755 0.000000 45 H 11.661206 9.215369 2.264157 10.139440 0.000000 46 H 8.474611 7.866802 4.773337 7.333056 4.286455 47 H 13.207977 11.078389 4.708017 11.277650 2.455118 48 H 10.516635 10.006936 6.327842 8.855432 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992975202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3535 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 -0.000000958 -0.000000753 2 9 0.000000128 -0.000000845 -0.000000241 3 9 -0.000000072 0.000000187 -0.000000091 4 8 -0.000000071 0.000000497 0.000000170 5 7 -0.000000146 -0.000000281 0.000000814 6 7 -0.000000029 -0.000000152 -0.000000464 7 7 -0.000000120 0.000000032 0.000001414 8 7 -0.000000167 -0.000000277 0.000001739 9 7 -0.000000243 0.000000960 0.000000104 10 6 -0.000000038 -0.000000040 0.000000112 11 6 0.000000096 -0.000000116 -0.000000549 12 6 -0.000000021 -0.000000381 0.000000377 13 6 -0.000000058 0.000000021 0.000000012 14 6 0.000000058 0.000000312 -0.000000907 15 6 0.000000059 -0.000000324 -0.000000515 16 6 0.000000134 -0.000000364 -0.000000167 17 6 -0.000000055 0.000000541 0.000000139 18 6 0.000000163 -0.000000325 -0.000000375 19 6 0.000000018 -0.000000354 -0.000000189 20 6 -0.000000086 0.000000592 0.000000053 21 6 0.000000105 -0.000000892 0.000001176 22 6 0.000000128 -0.000000721 -0.000000543 23 6 0.000000075 0.000000142 0.000000017 24 6 0.000000055 -0.000000018 -0.000000363 25 6 -0.000000203 -0.000000096 0.000001435 26 6 0.000000078 -0.000000224 -0.000000428 27 6 -0.000000061 0.000000479 -0.000000179 28 6 -0.000000003 -0.000000004 -0.000000216 29 6 -0.000000185 0.000000726 -0.000000143 30 6 -0.000000128 0.000000481 -0.000000081 31 6 0.000000279 0.000000956 -0.000000220 32 1 0.000000152 -0.000000473 -0.000000692 33 1 -0.000000030 -0.000000465 0.000000448 34 1 0.000000074 -0.000000833 0.000000260 35 1 0.000000020 0.000000647 -0.000000781 36 1 0.000000065 0.000000435 -0.000000933 37 1 0.000000142 0.000000212 -0.000001317 38 1 -0.000000099 0.000000486 0.000000528 39 1 -0.000000128 0.000000874 0.000000171 40 1 0.000000119 -0.000000680 -0.000000240 41 1 -0.000000129 0.000000964 0.000000134 42 1 -0.000000043 -0.000001037 0.000001086 43 1 0.000000198 -0.000001059 -0.000000642 44 1 -0.000000291 0.000000343 0.000001893 45 1 0.000000136 -0.000000618 -0.000000567 46 1 -0.000000070 0.000000648 -0.000000135 47 1 0.000000091 -0.000000135 -0.000000386 48 1 -0.000000117 0.000001139 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000070 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= -2.77D-11 DEPred=-3.42D-11 R= 8.12D-01 Trust test= 8.12D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00049 0.00304 0.00330 0.00467 0.00542 Eigenvalues --- 0.00926 0.01019 0.01234 0.01504 0.01556 Eigenvalues --- 0.01800 0.01855 0.01912 0.02092 0.02123 Eigenvalues --- 0.02148 0.02173 0.02195 0.02202 0.02215 Eigenvalues --- 0.02228 0.02235 0.02239 0.02265 0.02270 Eigenvalues --- 0.02302 0.02307 0.02314 0.02353 0.02436 Eigenvalues --- 0.02531 0.02559 0.02663 0.02937 0.03907 Eigenvalues --- 0.04892 0.04902 0.05497 0.05588 0.05623 Eigenvalues --- 0.05684 0.05898 0.06084 0.06453 0.06549 Eigenvalues --- 0.07175 0.08250 0.08477 0.09412 0.12365 Eigenvalues --- 0.14375 0.15238 0.15711 0.15940 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16012 Eigenvalues --- 0.16022 0.16087 0.16106 0.16693 0.17061 Eigenvalues --- 0.17876 0.19224 0.20307 0.22013 0.22289 Eigenvalues --- 0.22796 0.23167 0.23340 0.24109 0.24140 Eigenvalues --- 0.24374 0.24690 0.24817 0.25002 0.25056 Eigenvalues --- 0.25315 0.25782 0.26049 0.26872 0.27402 Eigenvalues --- 0.27812 0.28715 0.28919 0.29724 0.31536 Eigenvalues --- 0.32109 0.32719 0.33668 0.34550 0.34594 Eigenvalues --- 0.34701 0.34755 0.34957 0.35033 0.35224 Eigenvalues --- 0.35512 0.35522 0.35569 0.35609 0.35636 Eigenvalues --- 0.35698 0.35746 0.35760 0.35947 0.36178 Eigenvalues --- 0.36288 0.40694 0.42289 0.42507 0.42902 Eigenvalues --- 0.43215 0.44154 0.45078 0.46143 0.46258 Eigenvalues --- 0.47090 0.47201 0.47734 0.47954 0.48113 Eigenvalues --- 0.48605 0.49331 0.49781 0.50661 0.52210 Eigenvalues --- 0.52956 0.53396 0.55237 0.56259 0.61392 Eigenvalues --- 0.64201 0.66195 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.16777890D-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: 0.41988 0.58012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 0.00000 -0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 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1.92935 A55 2.14357 0.00000 -0.00000 0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 0.00000 2.10714 A73 2.07249 0.00000 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0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.622915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759744 2.566665 2 9 0 -3.543452 -1.055016 1.754647 3 9 0 -7.013402 -1.082259 -1.381421 4 8 0 -0.862330 0.244490 -1.287205 5 7 0 -2.099031 2.037833 0.691493 6 7 0 1.536901 -1.035406 0.247052 7 7 0 -1.809550 2.731378 -0.433505 8 7 0 -3.459864 3.749812 0.707990 9 7 0 8.612174 1.017419 -1.643669 10 6 0 -1.548992 -0.227370 -0.153780 11 6 0 -0.892898 -1.582421 0.254269 12 6 0 -1.400890 0.801088 0.990626 13 6 0 -3.031319 -0.457725 -0.478489 14 6 0 -0.803450 -2.536935 -0.940212 15 6 0 0.470512 -1.411103 0.874469 16 6 0 -3.957858 -0.859284 0.478593 17 6 0 -3.517289 -0.278521 -1.772414 18 6 0 2.641100 -0.992000 1.073310 19 6 0 -5.295856 -1.076206 0.211064 20 6 0 -4.853211 -0.484078 -2.093825 21 6 0 -3.086832 2.660103 1.352029 22 6 0 2.395871 -1.350556 2.367405 23 6 0 -5.720537 -0.879302 -1.091557 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652981 3.745250 -0.378268 26 6 0 5.119436 -0.637615 1.247375 27 6 0 3.985962 -0.089398 -0.805816 28 6 0 6.322551 -0.229842 0.699575 29 6 0 5.185194 0.320006 -1.363238 30 6 0 6.361201 0.252936 -0.611910 31 6 0 7.606801 0.676011 -1.183755 32 1 0 -1.543581 -2.021496 1.015022 33 1 0 -0.341154 1.025308 1.121055 34 1 0 -1.805795 0.414221 1.924128 35 1 0 -0.140026 -2.123275 -1.698987 36 1 0 -1.788612 -2.697620 -1.382196 37 1 0 -0.408849 -3.503371 -0.619120 38 1 0 -1.035535 1.201926 -1.363725 39 1 0 -2.814118 0.022700 -2.538474 40 1 0 -5.978579 -1.386723 0.991342 41 1 0 -5.223738 -0.343242 -3.101757 42 1 0 -3.491607 2.291173 2.283626 43 1 0 3.081610 -1.391276 3.199713 44 1 0 -2.680969 4.504541 -1.146538 45 1 0 5.108595 -1.019321 2.261960 46 1 0 3.068367 -0.041355 -1.378747 47 1 0 7.236034 -0.286037 1.280176 48 1 0 5.216748 0.693625 -2.380248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416003 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629865 4.257933 6.293237 0.000000 5 N 5.098631 3.575243 6.179239 2.942916 0.000000 6 N 2.557511 5.299359 8.704126 3.122241 4.781456 7 N 5.972410 4.704381 6.520924 2.794752 1.352932 8 N 7.172580 4.918216 6.351549 4.797423 2.187010 9 N 9.349651 12.790730 15.768197 9.512661 11.010183 10 C 3.871295 2.881833 5.665485 1.406702 2.479551 11 C 2.836172 3.091071 6.355015 2.390540 3.840854 12 C 3.691033 2.935885 6.377609 2.405902 1.451351 13 C 5.018817 2.367685 4.130656 2.419016 2.909609 14 C 3.909400 4.118975 6.393297 2.803605 5.026877 15 C 1.748577 4.124732 7.823436 3.031549 4.304787 16 C 5.218962 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611619 3.608557 2.749140 3.667123 18 C 2.536731 6.222288 9.962091 4.401700 5.638662 19 C 6.514873 2.335384 2.342224 4.862633 4.488624 20 C 7.391058 4.105141 2.351971 4.136252 4.658706 21 C 5.970967 3.764666 6.074124 4.212974 1.341372 22 C 1.717605 5.978158 10.132132 5.149390 5.873160 23 C 7.476091 3.587680 1.340415 4.990327 4.980387 24 C 3.983940 7.597614 11.121870 5.186148 6.576439 25 C 7.105464 5.327740 6.582130 4.035829 2.089622 26 C 4.709789 8.687760 12.422320 6.556198 7.718374 27 C 4.970125 8.011271 11.059073 4.883559 6.617717 28 C 6.082374 9.956511 13.524231 7.469592 8.721552 29 C 6.287468 9.370227 12.278943 6.048474 7.760978 30 C 6.764312 10.267107 13.463094 7.255033 8.744155 31 C 8.194885 11.660137 14.726878 8.480749 9.978692 32 H 2.772961 2.341070 6.045167 3.301370 4.109908 33 H 3.318805 3.870904 7.431226 2.584767 2.073611 34 H 3.408568 2.281848 6.347069 3.351358 2.059489 35 H 4.370559 4.965085 6.959013 2.509502 5.183330 36 H 4.781766 3.951884 5.468804 3.085941 5.178905 37 H 3.809007 4.631948 7.075522 3.833855 5.939643 38 H 5.231709 4.594309 6.399430 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329021 3.873603 40 H 6.910540 2.573424 2.606446 5.833407 5.183473 41 H 8.348631 5.187932 2.590096 4.760242 5.460958 42 H 5.864613 3.388140 6.100464 4.883937 2.130337 43 H 2.453820 6.789162 11.090155 6.193773 6.699925 44 H 8.045487 6.330041 7.073717 4.634142 3.130760 45 H 4.441693 8.666980 12.657843 7.060151 7.985138 46 H 4.893056 7.386597 10.135362 3.942140 5.942299 47 H 6.784520 10.817290 14.517731 8.512133 9.637965 48 H 7.108816 9.843587 12.398710 6.192872 8.047553 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630827 12.598824 0.000000 10 C 3.215015 2.983342 4.495782 10.344977 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543477 2.433345 3.607524 10.356049 1.545745 13 C 4.661411 3.415424 4.392579 11.794262 1.534859 14 C 3.023480 5.387403 7.021132 10.088720 2.551156 15 C 1.293053 4.906081 6.489269 8.861456 2.556739 16 C 5.502454 4.282523 4.641592 12.885329 2.569405 17 C 5.495084 3.710598 4.731085 12.199176 2.548879 18 C 1.379798 5.995191 7.735632 6.861010 4.432525 19 C 6.832974 5.202643 5.187316 14.186494 3.859096 20 C 6.827679 4.728604 5.264732 13.556317 3.840253 21 C 6.021351 2.196512 1.319623 12.187672 3.601377 22 C 2.309339 6.495602 7.940846 7.767782 4.814547 23 C 7.381507 5.363382 5.456895 14.468206 4.325070 24 C 2.456619 6.692321 8.566950 5.386746 5.534375 25 C 6.387551 1.319986 1.353158 11.659589 4.129273 26 C 3.740781 7.885830 9.651158 4.826644 6.826380 27 C 2.828668 6.456264 8.513017 4.829998 5.574935 28 C 4.874029 8.728331 10.560936 3.505542 7.917665 29 C 4.211914 7.456914 9.528409 3.508449 6.863794 30 C 5.066706 8.540239 10.508263 2.591493 7.937993 31 C 6.466826 9.667217 11.640362 1.157089 9.257726 32 H 3.324383 4.975819 6.088875 10.928998 2.141264 33 H 2.921903 2.735602 4.161718 9.370477 2.157146 34 H 4.010938 3.305702 3.916772 11.028468 2.189815 35 H 2.789733 5.287382 7.162961 9.298818 2.822641 36 H 4.059118 5.511304 6.980783 11.047454 2.769216 37 H 3.259915 6.392848 7.979885 10.142292 3.499807 38 H 3.770634 1.950290 4.081800 9.653533 1.941776 39 H 5.273529 3.574492 4.984765 11.504359 2.711060 40 H 7.560412 6.030734 5.727844 15.020428 4.719814 41 H 7.576269 5.313148 5.863319 13.978908 4.712511 42 H 6.363934 3.225817 2.147385 12.788573 4.007214 43 H 3.351265 7.356629 8.685064 7.736104 5.834643 44 H 7.100953 2.100451 2.148387 11.829718 4.965675 45 H 4.100867 8.318293 9.928642 5.628261 7.126461 46 H 2.444738 5.689957 7.832319 5.650219 4.780706 47 H 5.840293 9.688348 11.446297 3.484483 8.901481 48 H 4.840819 7.570410 9.703664 3.489456 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082159 0.000000 15 C 1.507609 2.899902 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844192 4.480143 17 C 3.563008 3.644049 1.393744 3.627384 4.918464 18 C 3.675400 4.422633 5.905071 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862189 5.814057 20 C 4.733285 4.804583 2.435015 4.684614 6.165401 21 C 4.900758 2.535537 3.615899 6.121880 5.427474 22 C 3.916006 4.576078 6.192790 4.752208 2.437116 23 C 5.060802 5.081196 2.790246 5.191184 6.517450 24 C 4.939408 5.530801 7.036633 5.330402 3.584172 25 C 5.646421 3.479898 4.221158 6.572853 6.157397 26 C 6.166610 6.682098 8.333413 6.593446 4.727562 27 C 5.211158 5.747899 7.034560 5.380239 4.114444 28 C 7.354623 7.797376 9.430517 7.667561 5.972632 29 C 6.571055 7.010608 8.300526 6.648679 5.498390 30 C 7.532646 7.944725 9.420312 7.695674 6.299093 31 C 8.911415 9.267258 10.721583 9.006368 7.714853 32 H 1.093124 2.826294 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463368 4.141512 2.579866 34 H 2.758331 1.088596 2.834567 4.233021 3.100833 35 H 2.162070 4.168416 3.552921 1.089489 2.739091 36 H 2.173475 4.245182 2.716272 1.091656 3.442572 37 H 2.164986 4.701468 4.021578 1.092157 2.716922 38 H 3.223482 2.416014 2.742487 3.769922 3.755744 39 H 3.750588 3.880419 2.126387 3.626149 4.949016 40 H 5.142541 5.073634 3.421957 5.642327 6.450196 41 H 5.617353 5.715878 3.420722 5.387347 7.026748 42 H 5.086876 2.874595 3.923976 6.397652 5.602764 43 H 4.950645 5.457044 7.195039 5.791822 3.496425 44 H 6.496965 4.463365 5.019274 7.290407 7.000796 45 H 6.353410 6.877759 8.607186 6.892702 4.856999 46 H 4.553377 5.128147 6.179805 4.627224 3.701627 47 H 8.295338 8.709888 10.418297 8.638864 6.870420 48 H 7.031987 7.427481 8.542418 6.982336 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627031 6.821506 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729297 4.310795 6.798878 4.487938 4.987974 22 C 6.646715 7.297453 1.365057 7.992981 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798462 1.474481 9.249587 9.165300 25 C 4.861958 4.345273 7.250925 5.529786 5.066691 26 C 9.112487 9.156478 2.509589 10.475906 10.518597 27 C 8.083731 7.567618 2.480818 9.389355 8.941237 28 C 10.302031 10.145716 3.778048 11.659433 11.522387 29 C 9.400982 8.732632 3.759061 10.690194 10.097024 30 C 10.435957 9.960611 4.269542 11.761416 11.335886 31 C 11.783966 11.180475 5.703928 13.095585 12.546950 32 H 2.732622 3.834486 4.309851 3.952150 4.793979 33 H 4.128558 4.489985 3.600785 5.458344 5.742157 34 H 2.888383 4.132013 4.740910 4.163711 5.122269 35 H 4.573332 3.848950 4.086572 5.597074 5.005695 36 H 3.398182 2.998772 5.344249 4.179500 3.846811 37 H 4.559785 4.625164 4.298079 5.519346 5.571646 38 H 4.022772 2.918536 4.926469 5.081356 4.236780 39 H 3.344956 1.082604 6.620725 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832448 2.164096 8.927919 3.393704 1.083075 42 H 3.660725 4.801609 7.060750 4.346271 5.358924 43 H 7.565818 8.337010 2.207954 8.900181 9.581542 44 H 5.748226 4.895797 7.966436 6.310741 5.522889 45 H 9.241567 9.551483 2.739009 10.604811 10.885630 46 H 7.313450 6.601673 2.664369 8.576634 7.966100 47 H 11.237187 11.178207 4.653451 12.602208 12.552807 48 H 9.734367 8.808969 4.626269 10.970964 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868508 0.000000 23 C 5.043303 8.835303 0.000000 24 C 7.775680 2.538228 9.791867 0.000000 25 C 2.087989 7.680942 5.595101 7.925381 0.000000 26 C 8.844701 3.029943 11.092070 1.398755 9.069878 27 C 7.889263 3.766728 9.742778 1.398227 7.678730 28 C 9.864785 4.410949 12.192864 2.419303 9.875388 29 C 9.015273 4.948615 10.974840 2.418631 8.610427 30 C 9.945695 5.212614 12.144152 2.795255 9.669867 31 C 11.167839 6.623556 13.418101 4.229659 10.739282 32 H 4.940907 4.218813 4.815520 5.690457 6.035510 33 H 3.203849 3.832678 6.120535 4.605639 3.871769 34 H 2.648082 4.578748 5.108107 5.994953 4.136968 35 H 6.393205 4.854215 5.749656 4.886781 6.519112 36 H 6.153580 5.777888 4.341749 6.391553 6.577657 37 H 7.003244 4.628218 5.943312 5.360816 7.591880 38 H 3.702623 5.675477 5.133695 5.598716 3.171081 39 H 4.708109 7.286801 3.369637 7.427927 4.306952 40 H 4.986892 8.486830 2.159289 9.959138 6.266784 41 H 5.781233 9.433179 2.138943 9.846511 5.544542 42 H 1.080659 6.923266 5.139251 8.155132 3.146952 43 H 7.607711 1.079181 9.805860 2.942459 8.489486 44 H 3.132014 8.509069 6.182860 8.500624 1.080530 45 H 9.029460 2.734905 11.337362 2.159061 9.482299 46 H 7.255446 4.024911 8.833429 2.140989 6.933481 47 H 10.735291 5.073702 13.185212 3.402323 10.807143 48 H 9.313774 5.888653 11.124704 3.401640 8.674848 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511004 8.384840 33 H 5.709581 4.866142 6.793969 6.099974 6.965723 34 H 7.037271 6.422669 8.245263 7.725904 8.553206 35 H 6.208878 4.685956 7.148643 5.868588 7.006716 36 H 7.673291 6.362448 8.730102 7.598711 8.701643 37 H 6.500638 5.568162 7.600441 6.816542 7.742317 38 H 6.934366 5.214807 7.774870 6.282934 7.495166 39 H 8.815324 7.018244 9.696776 8.090646 9.378227 40 H 11.126215 10.208081 12.358856 11.536326 12.551059 41 H 11.224208 9.494965 12.156471 10.573941 11.864467 42 H 9.154326 8.433612 10.255849 9.616236 10.469784 43 H 2.921021 4.307784 4.254800 5.307926 5.290333 44 H 9.644631 8.103600 10.338564 8.912565 10.006139 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282762 3.277207 0.000000 34 H 9.915868 2.613034 1.778631 0.000000 35 H 8.253169 3.057151 4.231627 4.726588 0.000000 36 H 9.984716 2.502766 4.713979 4.540443 1.774279 37 H 9.057411 2.480724 4.851982 4.875151 1.772863 38 H 8.660194 4.038192 2.586019 3.467529 3.459957 39 H 10.528895 4.291891 4.529120 4.591822 3.529973 40 H 13.912170 4.480257 6.133130 4.639571 6.470632 41 H 13.013084 5.771305 6.598841 6.124999 5.566005 42 H 11.739086 4.899313 3.588780 2.548362 6.825075 43 H 6.630673 5.153877 4.677179 5.364108 5.908639 44 H 10.977124 6.968152 4.766736 5.188992 7.119658 45 H 4.581281 6.841832 5.931436 7.069509 6.667521 46 H 4.598915 5.560679 4.360231 5.905421 3.838064 47 H 2.670947 8.953423 7.691471 9.091739 8.164381 48 H 2.672875 8.037524 6.577189 8.241471 6.090490 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128702 4.680001 2.435973 0.000000 40 H 4.990787 6.172170 6.056495 4.945695 0.000000 41 H 4.505560 6.271607 4.790547 2.501494 4.290932 42 H 6.420786 7.176773 4.530112 5.371928 4.624062 43 H 6.813185 5.588178 6.670873 8.347797 9.325446 44 H 7.261057 8.340704 3.696199 4.694903 7.081790 45 H 7.979225 6.701740 7.471939 9.321982 11.165791 46 H 5.535883 4.965241 4.288122 5.996057 9.448523 47 H 9.713300 8.508984 8.810398 10.755601 13.263520 48 H 7.846766 7.236276 6.354741 8.060396 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240414 0.000000 43 H 10.477867 7.589916 0.000000 44 H 5.812878 4.161989 9.319757 0.000000 45 H 11.661203 9.215385 2.264155 10.139439 0.000000 46 H 8.474604 7.866824 4.773338 7.333073 4.286455 47 H 13.207972 11.078412 4.708017 11.277656 2.455118 48 H 10.516626 10.006964 6.327843 8.855454 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748962 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987261283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2815 2587. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000001434 -0.000000985 2 9 0.000000210 -0.000000780 -0.000000229 3 9 -0.000000159 0.000000210 -0.000000085 4 8 0.000000181 0.000000536 0.000000206 5 7 -0.000000554 -0.000000263 0.000000841 6 7 0.000000125 -0.000000200 -0.000000291 7 7 0.000000953 0.000001001 0.000001795 8 7 0.000001154 0.000000309 0.000002490 9 7 -0.000000254 0.000001006 0.000000144 10 6 -0.000000176 -0.000000200 0.000000096 11 6 0.000000028 0.000000195 -0.000000705 12 6 0.000000060 -0.000000715 0.000000183 13 6 -0.000000037 0.000000035 0.000000021 14 6 0.000000077 0.000000301 -0.000000887 15 6 -0.000000037 0.000000006 -0.000000331 16 6 0.000000096 -0.000000403 -0.000000070 17 6 0.000000029 0.000000571 0.000000145 18 6 0.000000156 -0.000000625 -0.000000579 19 6 -0.000000149 -0.000000325 -0.000000312 20 6 -0.000000290 0.000000537 0.000000034 21 6 -0.000000556 -0.000001065 0.000000886 22 6 0.000000099 -0.000000305 -0.000000500 23 6 0.000000282 0.000000145 0.000000098 24 6 0.000000127 -0.000000090 -0.000000350 25 6 -0.000001698 -0.000001275 0.000000525 26 6 0.000000079 -0.000000235 -0.000000626 27 6 -0.000000061 0.000000541 0.000000013 28 6 -0.000000123 0.000000055 -0.000000512 29 6 0.000000100 0.000000777 -0.000000013 30 6 -0.000000106 0.000000498 -0.000000058 31 6 0.000000053 0.000000845 -0.000000188 32 1 0.000000112 -0.000000543 -0.000000587 33 1 0.000000069 -0.000000466 0.000000447 34 1 -0.000000028 -0.000000823 0.000000367 35 1 0.000000025 0.000000637 -0.000000775 36 1 0.000000067 0.000000405 -0.000000953 37 1 0.000000174 0.000000172 -0.000001341 38 1 -0.000000144 0.000000486 0.000000505 39 1 -0.000000161 0.000000863 0.000000147 40 1 0.000000141 -0.000000652 -0.000000246 41 1 -0.000000081 0.000000965 0.000000149 42 1 -0.000000020 -0.000001022 0.000001117 43 1 0.000000209 -0.000001009 -0.000000591 44 1 -0.000000217 0.000000369 0.000001962 45 1 0.000000134 -0.000000685 -0.000000476 46 1 -0.000000093 0.000000654 -0.000000184 47 1 0.000000053 -0.000000163 -0.000000376 48 1 -0.000000142 0.000001161 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001026 RMS 0.000000131 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 2.14D-11 DEPred=-4.62D-12 R=-4.62D+00 Trust test=-4.62D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 ITU= 0 Eigenvalues --- 0.00100 0.00257 0.00315 0.00366 0.00561 Eigenvalues --- 0.00887 0.01007 0.01140 0.01497 0.01520 Eigenvalues --- 0.01766 0.01859 0.01951 0.02095 0.02125 Eigenvalues --- 0.02141 0.02173 0.02189 0.02213 0.02215 Eigenvalues --- 0.02229 0.02235 0.02239 0.02266 0.02269 Eigenvalues --- 0.02299 0.02305 0.02314 0.02367 0.02469 Eigenvalues --- 0.02531 0.02603 0.02678 0.02950 0.03899 Eigenvalues --- 0.04901 0.04907 0.05482 0.05553 0.05605 Eigenvalues --- 0.05685 0.05935 0.05996 0.06443 0.06544 Eigenvalues --- 0.07093 0.08263 0.08443 0.09404 0.12345 Eigenvalues --- 0.14355 0.15309 0.15674 0.15931 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16023 0.16077 0.16106 0.16661 0.17046 Eigenvalues --- 0.17892 0.19225 0.20470 0.22014 0.22301 Eigenvalues --- 0.22784 0.23244 0.23347 0.24109 0.24147 Eigenvalues --- 0.24325 0.24681 0.24825 0.25006 0.25048 Eigenvalues --- 0.25315 0.25776 0.26035 0.26864 0.27398 Eigenvalues --- 0.27972 0.28751 0.28999 0.29782 0.31530 Eigenvalues --- 0.32099 0.32690 0.33740 0.34562 0.34634 Eigenvalues --- 0.34728 0.34756 0.34976 0.35071 0.35226 Eigenvalues --- 0.35510 0.35521 0.35576 0.35604 0.35639 Eigenvalues --- 0.35698 0.35750 0.35759 0.35943 0.36177 Eigenvalues --- 0.36301 0.40589 0.42278 0.42530 0.42938 Eigenvalues --- 0.43200 0.44139 0.45048 0.46184 0.46298 Eigenvalues --- 0.47074 0.47124 0.47735 0.47952 0.48114 Eigenvalues --- 0.48591 0.49333 0.49760 0.50631 0.52254 Eigenvalues --- 0.52945 0.53354 0.55180 0.56258 0.61445 Eigenvalues --- 0.64148 0.66148 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.51015727D-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: 0.56787 0.43213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.224652D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739650 -1.759750 2.566649 2 9 0 -3.543435 -1.054998 1.754641 3 9 0 -7.013410 -1.082216 -1.381401 4 8 0 -0.862319 0.244491 -1.287214 5 7 0 -2.099009 2.037821 0.691508 6 7 0 1.536902 -1.035434 0.247035 7 7 0 -1.809559 2.731371 -0.433494 8 7 0 -3.459855 3.749789 0.708043 9 7 0 8.612177 1.017427 -1.643646 10 6 0 -1.548985 -0.227376 -0.153794 11 6 0 -0.892900 -1.582433 0.254244 12 6 0 -1.400864 0.801074 0.990618 13 6 0 -3.031314 -0.457716 -0.478498 14 6 0 -0.803453 -2.536944 -0.940241 15 6 0 0.470509 -1.411125 0.874449 16 6 0 -3.957851 -0.859267 0.478591 17 6 0 -3.517291 -0.278507 -1.772419 18 6 0 2.641094 -0.992007 1.073302 19 6 0 -5.295852 -1.076179 0.211071 20 6 0 -4.853218 -0.484053 -2.093822 21 6 0 -3.086804 2.660077 1.352068 22 6 0 2.395853 -1.350531 2.367404 23 6 0 -5.720540 -0.879272 -1.091548 24 6 0 3.935180 -0.570508 0.506051 25 6 0 -2.653020 3.745218 -0.378252 26 6 0 5.119418 -0.637555 1.247401 27 6 0 3.985973 -0.089464 -0.805839 28 6 0 6.322534 -0.229776 0.699607 29 6 0 5.185208 0.319941 -1.363257 30 6 0 6.361200 0.252938 -0.611901 31 6 0 7.606803 0.676016 -1.183739 32 1 0 -1.543588 -2.021508 1.014994 33 1 0 -0.341124 1.025288 1.121026 34 1 0 -1.805751 0.414204 1.924128 35 1 0 -0.140033 -2.123279 -1.699016 36 1 0 -1.788616 -2.697633 -1.382222 37 1 0 -0.408845 -3.503379 -0.619154 38 1 0 -1.035550 1.201921 -1.363745 39 1 0 -2.814127 0.022712 -2.538486 40 1 0 -5.978575 -1.386688 0.991352 41 1 0 -5.223749 -0.343212 -3.101751 42 1 0 -3.491545 2.291144 2.283677 43 1 0 3.081580 -1.391225 3.199722 44 1 0 -2.681034 4.504509 -1.146520 45 1 0 5.108565 -1.019208 2.262007 46 1 0 3.068390 -0.041472 -1.378792 47 1 0 7.236005 -0.285917 1.280230 48 1 0 5.216774 0.693509 -2.380286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415977 0.000000 3 F 8.726746 4.677203 0.000000 4 O 4.629854 4.257926 6.293246 0.000000 5 N 5.098596 3.575213 6.179233 2.942920 0.000000 6 N 2.557509 5.299348 8.704127 3.122241 4.781454 7 N 5.972394 4.704344 6.520893 2.794759 1.352931 8 N 7.172536 4.918163 6.351519 4.797432 2.187008 9 N 9.349651 12.790708 15.768203 9.512652 11.010162 10 C 3.871283 2.881825 5.665484 1.406701 2.479552 11 C 2.836173 3.091070 6.355013 2.390540 3.840852 12 C 3.691001 2.935872 6.377612 2.405896 1.451351 13 C 5.018803 2.367683 4.130656 2.419020 2.909607 14 C 3.909408 4.118987 6.393310 2.803611 5.026882 15 C 1.748576 4.124719 7.823431 3.031547 4.304779 16 C 5.218943 1.355860 3.584092 3.730773 3.448731 17 C 6.256448 3.611616 3.608557 2.749151 3.667129 18 C 2.536730 6.222266 9.962085 4.401689 5.638635 19 C 6.514853 2.335385 2.342223 4.862637 4.488611 20 C 7.391046 4.105140 2.351971 4.136263 4.658710 21 C 5.970915 3.764620 6.074113 4.212980 1.341372 22 C 1.717605 5.978123 10.132115 5.149370 5.873103 23 C 7.476076 3.587681 1.340415 4.990335 4.980383 24 C 3.983939 7.597591 11.121867 5.186137 6.576413 25 C 7.105443 5.327676 6.582053 4.035829 2.089621 26 C 4.709788 8.687726 12.422312 6.556177 7.718312 27 C 4.970125 8.011261 11.059080 4.883563 6.617734 28 C 6.082373 9.956477 13.524224 7.469571 8.721494 29 C 6.287468 9.370216 12.278951 6.048475 7.760991 30 C 6.764312 10.267084 13.463096 7.255022 8.744131 31 C 8.194885 11.660115 14.726882 8.480739 9.978670 32 H 2.772963 2.341070 6.045158 3.301369 4.109901 33 H 3.318785 3.870898 7.431226 2.584745 2.073613 34 H 3.408515 2.281847 6.347086 3.351356 2.059487 35 H 4.370572 4.965090 6.959023 2.509504 5.183334 36 H 4.781771 3.951905 5.468825 3.085959 5.178921 37 H 3.809019 4.631968 7.075544 3.833858 5.939645 38 H 5.231714 4.594290 6.399406 0.975981 2.460435 39 H 6.470619 4.486010 4.493738 2.329039 3.873619 40 H 6.910520 2.573428 2.606443 5.833411 5.183454 41 H 8.348621 5.187932 2.590099 4.760253 5.460964 42 H 5.864540 3.388102 6.100483 4.883942 2.130336 43 H 2.453819 6.789119 11.090131 6.193747 6.699851 44 H 8.045474 6.329975 7.073623 4.634143 3.130759 45 H 4.441691 8.666937 12.657830 7.060124 7.985049 46 H 4.893057 7.386600 10.135375 3.942161 5.942358 47 H 6.784518 10.817250 14.517720 8.512107 9.637886 48 H 7.108817 9.843585 12.398725 6.192883 8.047595 6 7 8 9 10 6 N 0.000000 7 N 5.084363 0.000000 8 N 6.933863 2.250279 0.000000 9 N 7.605816 10.630835 12.598817 0.000000 10 C 3.215015 2.983339 4.495778 10.344970 0.000000 11 C 2.490622 4.463424 5.935299 10.035325 1.559847 12 C 3.543465 2.433347 3.607522 10.356020 1.545745 13 C 4.661411 3.415405 4.392564 11.794257 1.534858 14 C 3.023478 5.387410 7.021133 10.088728 2.551161 15 C 1.293053 4.906088 6.489258 8.861458 2.556736 16 C 5.502450 4.282492 4.641556 12.885320 2.569403 17 C 5.495089 3.710584 4.731083 12.199182 2.548880 18 C 1.379798 5.995189 7.735607 6.861011 4.432515 19 C 6.832970 5.202609 5.187276 14.186488 3.859094 20 C 6.827684 4.728584 5.264724 13.556326 3.840254 21 C 6.021342 2.196512 1.319623 12.187648 3.601373 22 C 2.309338 6.495571 7.940784 7.767782 4.814526 23 C 7.381508 5.363353 5.456870 14.468209 4.325069 24 C 2.456620 6.692322 8.566931 5.386747 5.534365 25 C 6.387571 1.319986 1.353159 11.659620 4.129258 26 C 3.740783 7.885797 9.651093 4.826643 6.826360 27 C 2.828667 6.456311 8.513052 4.829999 5.574939 28 C 4.874031 8.728301 10.560877 3.505541 7.917645 29 C 4.211914 7.456957 9.528443 3.508451 6.863797 30 C 5.066707 8.540244 10.508251 2.591494 7.937984 31 C 6.466828 9.667224 11.640353 1.157089 9.257718 32 H 3.324383 4.975813 6.088855 10.929001 2.141262 33 H 2.921885 2.735609 4.161723 9.370436 2.157141 34 H 4.010912 3.305701 3.916765 11.028423 2.189820 35 H 2.789738 5.287390 7.162965 9.298833 2.822642 36 H 4.059120 5.511316 6.980794 11.047466 2.769229 37 H 3.259903 6.392854 7.979884 10.142293 3.499811 38 H 3.770661 1.950301 4.081811 9.653550 1.941774 39 H 5.273543 3.574491 4.984778 11.504374 2.711067 40 H 7.560409 6.030695 5.727792 15.020420 4.719812 41 H 7.576275 5.313130 5.863318 13.978922 4.712511 42 H 6.363907 3.225817 2.147387 12.788523 4.007212 43 H 3.351265 7.356582 8.684979 7.736105 5.834617 44 H 7.100983 2.100451 2.148387 11.829772 4.965660 45 H 4.100871 8.318233 9.928542 5.628260 7.126434 46 H 2.444735 5.690047 7.832401 5.650221 4.780725 47 H 5.840295 9.688298 11.446211 3.484481 8.901455 48 H 4.840818 7.570485 9.703737 3.489458 7.181977 11 12 13 14 15 11 C 0.000000 12 C 2.545855 0.000000 13 C 2.524819 2.530064 0.000000 14 C 1.531628 3.902240 3.082168 0.000000 15 C 1.507609 2.899888 3.873269 2.486674 0.000000 16 C 3.157091 3.091454 1.391305 3.844204 4.480136 17 C 3.563007 3.644055 1.393744 3.627393 4.918464 18 C 3.675401 4.422601 5.905062 4.278561 2.219604 19 C 4.432172 4.393485 2.446658 4.862201 5.814050 20 C 4.733284 4.804589 2.435016 4.684625 6.165400 21 C 4.900747 2.535534 3.615893 6.121878 5.427456 22 C 3.916008 4.576024 6.192771 4.752225 2.437116 23 C 5.060801 5.081199 2.790247 5.191196 6.517446 24 C 4.939408 5.530769 7.036625 5.330410 3.584174 25 C 5.646409 3.479897 4.221115 6.572844 6.157399 26 C 6.166613 6.682040 8.333396 6.593471 4.727564 27 C 5.211155 5.747898 7.034564 5.380226 4.114444 28 C 7.354625 7.797321 9.430502 7.667582 5.972634 29 C 6.571052 7.010603 8.300529 6.648669 5.498391 30 C 7.532646 7.944694 9.420305 7.695681 6.299094 31 C 8.911416 9.267229 10.721578 9.006376 7.714855 32 H 1.093125 2.826293 2.624746 2.153234 2.109243 33 H 2.802851 1.091021 3.463365 4.141505 2.579855 34 H 2.758327 1.088596 2.834583 4.233023 3.100808 35 H 2.162071 4.168413 3.552924 1.089489 2.739097 36 H 2.173477 4.245194 2.716292 1.091657 3.442573 37 H 2.164986 4.701465 4.021590 1.092158 2.716917 38 H 3.223487 2.416022 2.742468 3.769925 3.755761 39 H 3.750593 3.880430 2.126390 3.626160 4.949025 40 H 5.142541 5.073632 3.421957 5.642342 6.450189 41 H 5.617351 5.715884 3.420722 5.387356 7.026747 42 H 5.086861 2.874589 3.923985 6.397649 5.602731 43 H 4.950646 5.456979 7.195013 5.791843 3.496425 44 H 6.496956 4.463366 5.019226 7.290399 7.000805 45 H 6.353417 6.877682 8.607163 6.892740 4.857003 46 H 4.553370 5.128178 6.179820 4.627188 3.701625 47 H 8.295342 8.709818 10.418276 8.638895 6.870422 48 H 7.031983 7.427496 8.542428 6.982313 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627018 6.821504 0.000000 19 C 1.381617 2.780969 7.984087 0.000000 20 C 2.749504 1.389334 8.151896 2.420551 0.000000 21 C 3.729272 4.310802 6.798841 4.487915 4.987979 22 C 6.646691 7.297441 1.365057 7.992957 8.555837 23 C 2.360680 2.383026 8.638068 1.384177 1.383112 24 C 7.898358 7.798462 1.474481 9.249577 9.165302 25 C 4.861897 4.345230 7.250928 5.529713 5.066634 26 C 9.112466 9.156472 2.509589 10.475888 10.518593 27 C 8.083730 7.567628 2.480818 9.389356 8.941248 28 C 10.302010 10.145711 3.778048 11.659415 11.522384 29 C 9.400981 8.732642 3.759062 10.690195 10.097036 30 C 10.435946 9.960614 4.269542 11.761407 11.335891 31 C 11.783957 11.180480 5.703929 13.095579 12.546957 32 H 2.732617 3.834479 4.309853 3.952142 4.793971 33 H 4.128557 4.489982 3.600747 5.458344 5.742156 34 H 2.888397 4.132030 4.740861 4.163726 5.122289 35 H 4.573339 3.848954 4.086587 5.597081 5.005702 36 H 3.398204 2.998790 5.344257 4.179522 3.846829 37 H 4.559803 4.625177 4.298083 5.519367 5.571663 38 H 4.022752 2.918513 4.926483 5.081334 4.236757 39 H 3.344957 1.082604 6.620733 3.863493 2.147657 40 H 2.150447 3.863212 8.629089 1.082296 3.405800 41 H 3.832448 2.164095 8.927920 3.393704 1.083075 42 H 3.660720 4.801634 7.060690 4.346273 5.358953 43 H 7.565787 8.336992 2.207955 8.900150 9.581524 44 H 5.748160 4.895745 7.966452 6.310658 5.522818 45 H 9.241539 9.551472 2.739009 10.604786 10.885621 46 H 7.313461 6.601691 2.664369 8.576644 7.966117 47 H 11.237160 11.178198 4.653450 12.602185 12.552801 48 H 9.734374 8.808985 4.626269 10.970973 10.142656 21 22 23 24 25 21 C 0.000000 22 C 6.868436 0.000000 23 C 5.043295 8.835285 0.000000 24 C 7.775647 2.538228 9.791863 0.000000 25 C 2.087990 7.680911 5.595031 7.925393 0.000000 26 C 8.844626 3.029942 11.092060 1.398755 9.069853 27 C 7.889278 3.766728 9.742784 1.398227 7.678792 28 C 9.864715 4.410948 12.192855 2.419302 9.875370 29 C 9.015287 4.948617 10.974847 2.418632 8.610492 30 C 9.945666 5.212614 12.144151 2.795255 9.669890 31 C 11.167812 6.623557 13.418103 4.229660 10.739310 32 H 4.940888 4.218817 4.815512 5.690459 6.035486 33 H 3.203853 3.832625 6.120535 4.605598 3.871785 34 H 2.648074 4.578674 5.108126 5.994905 4.136964 35 H 6.393205 4.854238 5.749664 4.886796 6.519109 36 H 6.153592 5.777902 4.341769 6.391562 6.577649 37 H 7.003240 4.628241 5.943332 5.360818 7.591871 38 H 3.702634 5.675475 5.133672 5.598732 3.171082 39 H 4.708126 7.286799 3.369635 7.427938 4.306926 40 H 4.986859 8.486805 2.159288 9.959126 6.266704 41 H 5.781244 9.433169 2.138943 9.846516 5.544488 42 H 1.080659 6.923168 5.139271 8.155075 3.146954 43 H 7.607617 1.079182 9.805836 2.942461 8.489440 44 H 3.132015 8.509050 6.182776 8.500652 1.080530 45 H 9.029352 2.734902 11.337347 2.159061 9.482242 46 H 7.255506 4.024912 8.833443 2.140989 6.933587 47 H 10.735196 5.073700 13.185199 3.402322 10.807101 48 H 9.313821 5.888655 11.124718 3.401641 8.674948 26 27 28 29 30 26 C 0.000000 27 C 2.408504 0.000000 28 C 1.383420 2.783086 0.000000 29 C 2.781486 1.384374 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720104 2.452916 2.454208 1.434406 32 H 6.809184 6.133863 8.073763 7.511002 8.384841 33 H 5.709512 4.866133 6.793903 6.099960 6.965681 34 H 7.037195 6.422653 8.245191 7.725884 8.553160 35 H 6.208911 4.685947 7.148673 5.868582 7.006730 36 H 7.673315 6.362440 8.730125 7.598705 8.701652 37 H 6.500667 5.568132 7.600465 6.816516 7.742317 38 H 6.934363 5.214848 7.774869 6.282971 7.495182 39 H 8.815329 7.018263 9.696782 8.090665 9.378239 40 H 11.126194 10.208080 12.358836 11.536325 12.551049 41 H 11.224209 9.494977 12.156473 10.573954 11.864476 42 H 9.154225 8.433605 10.255753 9.616226 10.469730 43 H 2.921020 4.307787 4.254800 5.307930 5.290335 44 H 9.644622 8.103681 10.338563 8.912651 10.006182 45 H 1.084067 3.396515 2.130262 3.865454 3.383311 46 H 3.385102 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866909 1.083838 3.400127 2.153093 48 H 3.865400 2.146346 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789827 0.000000 33 H 8.282721 3.277213 0.000000 34 H 9.915823 2.613034 1.778631 0.000000 35 H 8.253183 3.057152 4.231613 4.726586 0.000000 36 H 9.984728 2.502765 4.713981 4.540459 1.774279 37 H 9.057411 2.480730 4.851972 4.875149 1.772861 38 H 8.660211 4.038192 2.586023 3.467538 3.459959 39 H 10.528909 4.291891 4.529120 4.591842 3.529981 40 H 13.912162 4.480253 6.133131 4.639584 6.470643 41 H 13.013095 5.771296 6.598838 6.125018 5.566011 42 H 11.739035 4.899292 3.588775 2.548349 6.825073 43 H 6.630675 5.153880 4.677116 5.364021 5.908666 44 H 10.977174 6.968129 4.766753 5.188988 7.119657 45 H 4.581282 6.841840 5.931349 7.069413 6.667568 46 H 4.598916 5.560673 4.360258 5.905435 3.838026 47 H 2.670946 8.953429 7.691391 9.091652 8.164420 48 H 2.672875 8.037521 6.577195 8.241471 6.090469 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971646 4.804896 0.000000 39 H 3.128721 4.680014 2.435957 0.000000 40 H 4.990810 6.172195 6.056473 4.945694 0.000000 41 H 4.505576 6.271622 4.790522 2.501488 4.290932 42 H 6.420801 7.176766 4.530122 5.371958 4.624054 43 H 6.813203 5.588209 6.670863 8.347791 9.325413 44 H 7.261048 8.340697 3.696200 4.694868 7.081700 45 H 7.979261 6.701791 7.471924 9.321984 11.165763 46 H 5.535856 4.965179 4.288191 5.996083 9.448532 47 H 9.713332 8.509022 8.810386 10.755604 13.263494 48 H 7.846749 7.236232 6.354794 8.060421 11.875647 41 42 43 44 45 41 H 0.000000 42 H 6.240448 0.000000 43 H 10.477853 7.589793 0.000000 44 H 5.812807 4.161991 9.319723 0.000000 45 H 11.661200 9.215248 2.264149 10.139397 0.000000 46 H 8.474621 7.866862 4.773342 7.333197 4.286455 47 H 13.207972 11.078289 4.708015 11.277632 2.455118 48 H 10.516646 10.006988 6.327848 8.855579 4.949342 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748982 0.0629332 0.0597534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3014201486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000000 0.000002 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2856 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000130 0.000000132 2 9 -0.000000343 -0.000001159 -0.000000121 3 9 -0.000000328 0.000000078 -0.000000294 4 8 -0.000000978 0.000000052 -0.000000771 5 7 0.000000236 -0.000000946 0.000001689 6 7 0.000000016 -0.000000060 -0.000000481 7 7 -0.000002669 -0.000002172 -0.000001468 8 7 -0.000003397 -0.000002690 -0.000000940 9 7 0.000000009 0.000001083 -0.000000060 10 6 0.000000634 0.000000176 0.000000956 11 6 0.000000262 -0.000001193 -0.000000119 12 6 0.000000245 -0.000000088 0.000000445 13 6 -0.000000165 0.000000251 -0.000000690 14 6 0.000000008 0.000000390 -0.000001225 15 6 0.000000989 -0.000000269 -0.000001014 16 6 0.000000556 -0.000000181 0.000000298 17 6 -0.000000491 0.000000491 -0.000000301 18 6 -0.000000518 0.000000792 -0.000000380 19 6 -0.000000415 -0.000000395 -0.000000207 20 6 0.000000277 0.000000667 0.000000107 21 6 0.000001866 0.000000490 0.000001905 22 6 0.000000531 -0.000002276 -0.000000655 23 6 0.000000549 0.000000393 0.000000212 24 6 -0.000000154 0.000000137 -0.000000460 25 6 0.000003479 0.000003527 0.000005303 26 6 0.000000400 -0.000000102 -0.000000126 27 6 -0.000000139 0.000000335 -0.000000948 28 6 -0.000000048 -0.000000262 0.000000120 29 6 -0.000000257 0.000000693 0.000000280 30 6 0.000000327 0.000000732 -0.000000499 31 6 -0.000000524 0.000000660 0.000000188 32 1 0.000000374 -0.000000534 -0.000000887 33 1 -0.000000182 -0.000000125 0.000000621 34 1 0.000000078 -0.000001059 0.000000106 35 1 0.000000019 0.000000743 -0.000000761 36 1 0.000000053 0.000000602 -0.000000827 37 1 -0.000000038 0.000000375 -0.000001218 38 1 0.000000236 0.000000636 0.000000865 39 1 0.000000216 0.000000709 0.000000318 40 1 0.000000242 -0.000000732 -0.000000043 41 1 -0.000000251 0.000000916 0.000000131 42 1 -0.000000272 -0.000000752 0.000000974 43 1 0.000000256 -0.000001378 -0.000000845 44 1 -0.000000451 0.000000133 0.000001827 45 1 0.000000218 -0.000000640 -0.000000835 46 1 0.000000096 0.000000826 0.000000096 47 1 0.000000177 -0.000000255 -0.000000361 48 1 -0.000000257 0.000001249 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005303 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002817 RMS 0.000000398 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 30 31 32 33 34 35 36 37 38 40 41 42 DE= 2.73D-10 DEPred=-1.22D-10 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= -1 0 Eigenvalues --- 0.00083 0.00302 0.00331 0.00474 0.00625 Eigenvalues --- 0.00984 0.01107 0.01167 0.01520 0.01597 Eigenvalues --- 0.01861 0.01899 0.02010 0.02110 0.02127 Eigenvalues --- 0.02173 0.02185 0.02202 0.02214 0.02229 Eigenvalues --- 0.02233 0.02236 0.02244 0.02267 0.02274 Eigenvalues --- 0.02304 0.02311 0.02316 0.02383 0.02502 Eigenvalues --- 0.02548 0.02777 0.02922 0.03903 0.04890 Eigenvalues --- 0.04941 0.05008 0.05499 0.05605 0.05685 Eigenvalues --- 0.05871 0.05946 0.06436 0.06569 0.06876 Eigenvalues --- 0.07654 0.08288 0.08435 0.09417 0.12450 Eigenvalues --- 0.14342 0.15203 0.15558 0.15950 0.15989 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16025 0.16083 0.16109 0.16681 0.17081 Eigenvalues --- 0.17924 0.19124 0.20744 0.22028 0.22283 Eigenvalues --- 0.22812 0.23145 0.23286 0.24113 0.24144 Eigenvalues --- 0.24320 0.24699 0.24842 0.25017 0.25103 Eigenvalues --- 0.25302 0.25779 0.26044 0.26875 0.27540 Eigenvalues --- 0.27895 0.28743 0.29089 0.29829 0.31538 Eigenvalues --- 0.32130 0.32735 0.33672 0.34563 0.34636 Eigenvalues --- 0.34744 0.34758 0.34949 0.35091 0.35225 Eigenvalues --- 0.35512 0.35527 0.35577 0.35617 0.35651 Eigenvalues --- 0.35700 0.35754 0.35773 0.35955 0.36175 Eigenvalues --- 0.36316 0.40636 0.42353 0.42464 0.42905 Eigenvalues --- 0.43232 0.44098 0.45144 0.46220 0.46285 Eigenvalues --- 0.47016 0.47131 0.47749 0.47978 0.48115 Eigenvalues --- 0.48621 0.49347 0.49845 0.50660 0.52331 Eigenvalues --- 0.52941 0.53365 0.55114 0.56277 0.61489 Eigenvalues --- 0.64007 0.66185 1.30081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.93178537D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.25592358D-04 Quartic linear search produced a step of -0.79625. Iteration 1 RMS(Cart)= 0.00008149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63380 R26 2.05884 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 -0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27581 0.00000 0.00000 0.00000 0.00001 2.27582 A6 1.95904 -0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87220 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90347 0.00000 0.00001 0.00000 0.00001 1.90348 A11 1.92978 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00001 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87617 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00001 0.00000 0.00001 1.89475 A25 1.94206 -0.00000 -0.00001 -0.00000 -0.00001 1.94205 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05583 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12439 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21026 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 -0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 -0.00000 -0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00637 -0.00000 -0.00002 0.00000 -0.00001 0.00636 D2 3.12452 -0.00000 -0.00003 0.00000 -0.00002 3.12449 D3 -0.00481 0.00000 0.00002 -0.00001 0.00001 -0.00479 D4 3.13123 0.00000 0.00001 -0.00001 -0.00000 3.13123 D5 -2.79982 -0.00000 0.00003 0.00002 0.00005 -2.79977 D6 -0.71858 0.00000 0.00004 0.00002 0.00006 -0.71852 D7 1.40383 0.00000 0.00004 0.00001 0.00005 1.40388 D8 3.11041 0.00000 0.00003 0.00001 0.00004 3.11045 D9 0.00169 0.00000 0.00002 -0.00001 0.00001 0.00171 D10 -0.99010 -0.00000 -0.00001 -0.00000 -0.00001 -0.99011 D11 1.09651 0.00000 -0.00000 -0.00000 -0.00000 1.09651 D12 -3.12425 0.00000 -0.00000 -0.00000 -0.00001 -3.12425 D13 2.11074 -0.00000 0.00001 0.00001 0.00002 2.11076 D14 -2.08584 -0.00000 0.00001 0.00002 0.00003 -2.08581 D15 -0.02341 0.00000 0.00001 0.00002 0.00003 -0.02339 D16 -0.00630 0.00000 0.00001 0.00000 0.00001 -0.00629 D17 3.14019 -0.00000 -0.00001 0.00000 -0.00001 3.14018 D18 -3.11065 0.00000 -0.00001 -0.00001 -0.00002 -3.11067 D19 0.03585 -0.00000 -0.00002 -0.00001 -0.00004 0.03581 D20 -0.00604 0.00000 0.00001 -0.00000 0.00001 -0.00603 D21 -3.12296 0.00000 0.00002 0.00000 0.00002 -3.12294 D22 0.00223 0.00000 0.00001 -0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 0.00000 -0.00000 -3.13345 D24 0.00343 -0.00000 -0.00004 0.00001 -0.00003 0.00340 D25 3.14132 0.00000 0.00001 0.00000 0.00001 3.14132 D26 0.00780 -0.00000 -0.00003 0.00000 -0.00003 0.00777 D27 -3.13893 -0.00000 -0.00001 0.00000 -0.00001 -3.13894 D28 -0.00707 0.00000 0.00004 -0.00000 0.00004 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 0.00000 -0.00000 -0.00001 -0.00001 1.26636 D32 -2.96776 0.00000 0.00000 -0.00001 -0.00000 -2.96777 D33 -2.96653 -0.00000 -0.00001 -0.00001 -0.00001 -2.96655 D34 -0.80294 -0.00000 -0.00001 -0.00001 -0.00002 -0.80296 D35 1.24612 -0.00000 -0.00001 -0.00001 -0.00001 1.24611 D36 1.19603 -0.00000 -0.00001 -0.00000 -0.00001 1.19602 D37 -2.92356 -0.00000 -0.00001 -0.00000 -0.00001 -2.92357 D38 -0.87450 -0.00000 -0.00000 -0.00000 -0.00001 -0.87451 D39 1.17677 -0.00000 -0.00001 -0.00001 -0.00002 1.17675 D40 -0.90887 -0.00000 -0.00002 -0.00001 -0.00002 -0.90890 D41 -3.01058 -0.00000 -0.00002 -0.00001 -0.00003 -3.01061 D42 -3.05641 -0.00000 -0.00001 -0.00001 -0.00002 -3.05642 D43 1.14114 0.00000 -0.00001 -0.00001 -0.00002 1.14112 D44 -0.96057 -0.00000 -0.00001 -0.00001 -0.00002 -0.96059 D45 -0.94713 0.00000 -0.00001 -0.00001 -0.00002 -0.94714 D46 -3.03277 0.00000 -0.00001 -0.00001 -0.00002 -3.03279 D47 1.14871 0.00000 -0.00001 -0.00001 -0.00002 1.14869 D48 -3.08333 -0.00000 -0.00001 -0.00001 -0.00001 -3.08334 D49 0.06542 -0.00000 -0.00001 -0.00001 -0.00001 0.06541 D50 1.14233 0.00000 -0.00000 -0.00001 -0.00001 1.14232 D51 -1.99210 0.00000 -0.00000 -0.00001 -0.00001 -1.99211 D52 -0.97506 -0.00000 -0.00001 -0.00001 -0.00001 -0.97507 D53 2.17369 -0.00000 -0.00000 -0.00001 -0.00001 2.17368 D54 1.12244 0.00000 0.00001 -0.00000 0.00001 1.12245 D55 -0.97925 0.00000 0.00001 -0.00000 0.00001 -0.97924 D56 -3.07044 0.00000 0.00001 -0.00000 0.00001 -3.07043 D57 -1.07160 -0.00000 0.00001 0.00000 0.00001 -1.07159 D58 3.10990 -0.00000 0.00001 0.00000 0.00001 3.10991 D59 1.01870 -0.00000 0.00001 0.00000 0.00001 1.01872 D60 -3.11983 -0.00000 0.00001 0.00000 0.00001 -3.11982 D61 1.06167 -0.00000 0.00001 0.00000 0.00001 1.06168 D62 -1.02953 0.00000 0.00001 0.00000 0.00001 -1.02952 D63 1.94781 0.00000 0.00002 -0.00001 0.00001 1.94782 D64 -1.22014 0.00000 0.00001 -0.00001 -0.00000 -1.22014 D65 -2.15828 -0.00000 0.00001 -0.00001 0.00000 -2.15827 D66 0.95696 -0.00000 0.00000 -0.00001 -0.00001 0.95695 D67 -0.09074 0.00000 0.00001 -0.00001 0.00000 -0.09073 D68 3.02450 -0.00000 0.00000 -0.00001 -0.00001 3.02449 D69 0.00246 -0.00000 -0.00000 -0.00000 -0.00001 0.00246 D70 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D71 3.13721 -0.00000 -0.00000 0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 -0.00000 0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00001 0.00543 D75 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 -0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13224 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00856 D85 0.00261 -0.00000 -0.00002 0.00001 -0.00001 0.00260 D86 -3.13287 -0.00000 -0.00001 0.00001 0.00001 -3.13286 D87 3.13774 -0.00000 -0.00001 -0.00000 -0.00001 3.13773 D88 0.00225 0.00000 0.00001 0.00001 0.00001 0.00226 D89 -3.02264 0.00000 0.00003 0.00009 0.00013 -3.02251 D90 0.11991 0.00000 0.00003 0.00009 0.00012 0.12003 D91 0.12567 0.00000 0.00002 0.00010 0.00012 0.12579 D92 -3.01497 -0.00000 0.00002 0.00010 0.00012 -3.01485 D93 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00000 0.00000 0.00000 -3.13488 D102 0.01526 0.00000 0.00000 0.00001 0.00001 0.01528 D103 0.00576 -0.00000 -0.00000 0.00001 0.00001 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00002 -3.12726 D105 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00429 0.00000 0.00000 -0.00001 -0.00000 -0.00429 D107 -0.00482 -0.00000 -0.00000 -0.00000 -0.00001 -0.00483 D108 3.13824 0.00000 0.00000 -0.00001 -0.00001 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13033 -0.00000 -0.00000 -0.00001 -0.00001 3.13031 D112 -0.00723 -0.00000 -0.00000 -0.00001 -0.00001 -0.00724 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 -0.00000 0.00000 0.00000 3.14109 D116 0.00050 -0.00000 -0.00000 0.00000 0.00000 0.00050 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00001 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-2.937834D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759708 2.566682 2 9 0 -3.543453 -1.055025 1.754645 3 9 0 -7.013401 -1.082271 -1.381426 4 8 0 -0.862328 0.244481 -1.287202 5 7 0 -2.099037 2.037833 0.691481 6 7 0 1.536902 -1.035412 0.247057 7 7 0 -1.809545 2.731374 -0.433517 8 7 0 -3.459853 3.749824 0.707970 9 7 0 8.612172 1.017418 -1.643673 10 6 0 -1.548993 -0.227376 -0.153777 11 6 0 -0.892897 -1.582422 0.254281 12 6 0 -1.400899 0.801089 0.990624 13 6 0 -3.031319 -0.457734 -0.478490 14 6 0 -0.803447 -2.536945 -0.940194 15 6 0 0.470512 -1.411095 0.874479 16 6 0 -3.957858 -0.859294 0.478591 17 6 0 -3.517288 -0.278529 -1.772416 18 6 0 2.641100 -0.991990 1.073316 19 6 0 -5.295857 -1.076218 0.211061 20 6 0 -4.853210 -0.484087 -2.093828 21 6 0 -3.086834 2.660113 1.352013 22 6 0 2.395868 -1.350513 2.367419 23 6 0 -5.720536 -0.879314 -1.091560 24 6 0 3.935184 -0.570500 0.506053 25 6 0 -2.652975 3.745247 -0.378291 26 6 0 5.119450 -0.637691 1.247346 27 6 0 3.985947 -0.089323 -0.805789 28 6 0 6.322564 -0.229918 0.699545 29 6 0 5.185180 0.320081 -1.363212 30 6 0 6.361200 0.252936 -0.611912 31 6 0 7.606800 0.676009 -1.183758 32 1 0 -1.543579 -2.021494 1.015037 33 1 0 -0.341164 1.025308 1.121062 34 1 0 -1.805813 0.414226 1.924125 35 1 0 -0.140025 -2.123287 -1.698972 36 1 0 -1.788609 -2.697637 -1.382176 37 1 0 -0.408840 -3.503376 -0.619097 38 1 0 -1.035529 1.201917 -1.363725 39 1 0 -2.814117 0.022694 -2.538475 40 1 0 -5.978579 -1.386736 0.991339 41 1 0 -5.223736 -0.343250 -3.101760 42 1 0 -3.491613 2.291191 2.283611 43 1 0 3.081604 -1.391204 3.199731 44 1 0 -2.680956 4.504536 -1.146563 45 1 0 5.108618 -1.019465 2.261907 46 1 0 3.068343 -0.041224 -1.378699 47 1 0 7.236058 -0.286175 1.280123 48 1 0 5.216723 0.693756 -2.380202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726766 4.677203 0.000000 4 O 4.629855 4.257932 6.293239 0.000000 5 N 5.098617 3.575252 6.179237 2.942915 0.000000 6 N 2.557510 5.299360 8.704128 3.122239 4.781464 7 N 5.972391 4.704393 6.520931 2.794751 1.352932 8 N 7.172564 4.918241 6.351569 4.797425 2.187009 9 N 9.349650 12.790732 15.768196 9.512657 11.010186 10 C 3.871289 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091066 6.355018 2.390539 3.840854 12 C 3.691021 2.935886 6.377605 2.405902 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909611 14 C 3.909406 4.118966 6.393301 2.803607 5.026879 15 C 1.748577 4.124730 7.823439 3.031544 4.304785 16 C 5.218961 1.355860 3.584094 3.730771 3.448751 17 C 6.256458 3.611619 3.608557 2.749143 3.667118 18 C 2.536731 6.222289 9.962093 4.401694 5.638663 19 C 6.514874 2.335384 2.342224 4.862635 4.488627 20 C 7.391060 4.105140 2.351971 4.136254 4.658701 21 C 5.970954 3.764687 6.074131 4.212976 1.341372 22 C 1.717605 5.978155 10.132134 5.149379 5.873145 23 C 7.476093 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597615 11.121870 5.186142 6.576443 25 C 7.105446 5.327756 6.582137 4.035827 2.089622 26 C 4.709789 8.687773 12.422325 6.556205 7.718417 27 C 4.970123 8.011260 11.059067 4.883539 6.617676 28 C 6.082373 9.956523 13.524235 7.469598 8.721590 29 C 6.287465 9.370218 12.278937 6.048457 7.760944 30 C 6.764310 10.267108 13.463094 7.255029 8.744158 31 C 8.194884 11.660139 14.726877 8.480745 9.978695 32 H 2.772962 2.341064 6.045174 3.301371 4.109909 33 H 3.318782 3.870900 7.431224 2.584771 2.073611 34 H 3.408563 2.281844 6.347057 3.351358 2.059488 35 H 4.370565 4.965076 6.959011 2.509502 5.183330 36 H 4.781771 3.951873 5.468808 3.085948 5.178909 37 H 3.809018 4.631940 7.075530 3.833856 5.939645 38 H 5.231694 4.594312 6.399436 0.975981 2.460421 39 H 6.470619 4.486010 4.493740 2.329024 3.873595 40 H 6.910540 2.573423 2.606448 5.833408 5.183477 41 H 8.348633 5.187932 2.590096 4.760245 5.460950 42 H 5.864605 3.388164 6.100470 4.883940 2.130338 43 H 2.453822 6.789158 11.090156 6.193757 6.699899 44 H 8.045468 6.330058 7.073730 4.634141 3.130760 45 H 4.441693 8.667002 12.657850 7.060165 7.985211 46 H 4.893054 7.386575 10.135351 3.942102 5.942217 47 H 6.784520 10.817309 14.517737 8.512145 9.638024 48 H 7.108814 9.843571 12.398700 6.192847 8.047492 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933866 2.250279 0.000000 9 N 7.605814 10.630819 12.598812 0.000000 10 C 3.215018 2.983344 4.495789 10.344979 0.000000 11 C 2.490622 4.463423 5.935314 10.035324 1.559848 12 C 3.543487 2.433346 3.607524 10.356057 1.545744 13 C 4.661413 3.415430 4.392593 11.794262 1.534859 14 C 3.023475 5.387405 7.021140 10.088719 2.551157 15 C 1.293053 4.906074 6.489267 8.861456 2.556737 16 C 5.502456 4.282532 4.641615 12.885329 2.569405 17 C 5.495087 3.710599 4.731093 12.199174 2.548880 18 C 1.379797 5.995183 7.735626 6.861010 4.432524 19 C 6.832976 5.202653 5.187341 14.186494 3.859096 20 C 6.827681 4.728606 5.264743 13.556315 3.840253 21 C 6.021359 2.196512 1.319623 12.187671 3.601382 22 C 2.309339 6.495579 7.940824 7.767779 4.814540 23 C 7.381509 5.363388 5.456914 14.468204 4.325069 24 C 2.456619 6.692315 8.566945 5.386745 5.534375 25 C 6.387553 1.319986 1.353158 11.659579 4.129275 26 C 3.740776 7.885865 9.651200 4.826644 6.826393 27 C 2.828673 6.456210 8.512959 4.829998 5.574921 28 C 4.874026 8.728361 10.560971 3.505542 7.917676 29 C 4.211918 7.456866 9.528354 3.508449 6.863784 30 C 5.066707 8.540232 10.508255 2.591494 7.937994 31 C 6.466827 9.667210 11.640352 1.157089 9.257727 32 H 3.324382 4.975821 6.088884 10.928998 2.141265 33 H 2.921915 2.735602 4.161713 9.370489 2.157147 34 H 4.010954 3.305702 3.916771 11.028483 2.189814 35 H 2.789729 5.287381 7.162965 9.298820 2.822640 36 H 4.059115 5.511311 6.980797 11.047455 2.769219 37 H 3.259906 6.392849 7.979894 10.142288 3.499808 38 H 3.770632 1.950288 4.081801 9.653525 1.941777 39 H 5.273532 3.574487 4.984765 11.504357 2.711061 40 H 7.560413 6.030745 5.727873 15.020428 4.719813 41 H 7.576271 5.313147 5.863325 13.978905 4.712511 42 H 6.363946 3.225817 2.147385 12.788576 4.007220 43 H 3.351265 7.356594 8.685028 7.736098 5.834633 44 H 7.100952 2.100451 2.148386 11.829702 4.965677 45 H 4.100857 8.318358 9.928723 5.628262 7.126481 46 H 2.444750 5.689856 7.832215 5.650219 4.780678 47 H 5.840288 9.688400 11.446361 3.484484 8.901497 48 H 4.840826 7.570331 9.703574 3.489456 7.181948 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524822 2.530059 0.000000 14 C 1.531629 3.902240 3.082159 0.000000 15 C 1.507608 2.899901 3.873273 2.486674 0.000000 16 C 3.157090 3.091454 1.391305 3.844187 4.480142 17 C 3.563013 3.644045 1.393744 3.627392 4.918466 18 C 3.675399 4.422637 5.905071 4.278552 2.219603 19 C 4.432174 4.393483 2.446658 4.862186 5.814058 20 C 4.733290 4.804578 2.435015 4.684621 6.165404 21 C 4.900763 2.535537 3.615908 6.121886 5.427475 22 C 3.916007 4.576068 6.192787 4.752214 2.437116 23 C 5.060805 5.081191 2.790246 5.191186 6.517452 24 C 4.939407 5.530809 7.036633 5.330399 3.584172 25 C 5.646422 3.479898 4.221165 6.572855 6.157392 26 C 6.166604 6.682136 8.333422 6.593421 4.727558 27 C 5.211163 5.747873 7.034549 5.380262 4.114446 28 C 7.354618 7.797409 9.430525 7.667539 5.972629 29 C 6.571059 7.010588 8.300517 6.648698 5.498393 30 C 7.532646 7.944733 9.420311 7.695672 6.299092 31 C 8.911415 9.267267 10.721583 9.006367 7.714853 32 H 1.093124 2.826292 2.624755 2.153233 2.109243 33 H 2.802851 1.091021 3.463367 4.141513 2.579861 34 H 2.758332 1.088596 2.834561 4.233021 3.100840 35 H 2.162070 4.168417 3.552917 1.089489 2.739092 36 H 2.173475 4.245183 2.716274 1.091656 3.442573 37 H 2.164986 4.701468 4.021580 1.092157 2.716923 38 H 3.223481 2.416013 2.742491 3.769925 3.755736 39 H 3.750595 3.880415 2.126387 3.626161 4.949019 40 H 5.142539 5.073631 3.421956 5.642322 6.450196 41 H 5.617359 5.715872 3.420722 5.387357 7.026751 42 H 5.086884 2.874597 3.923985 6.397660 5.602769 43 H 4.950646 5.457026 7.195033 5.791832 3.496426 44 H 6.496967 4.463366 5.019282 7.290411 7.000790 45 H 6.353398 6.877819 8.607200 6.892656 4.856991 46 H 4.553387 5.128090 6.179784 4.627274 3.701633 47 H 8.295331 8.709936 10.418310 8.638832 6.870415 48 H 7.031995 7.427443 8.542402 6.982371 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627032 6.821506 0.000000 19 C 1.381618 2.780970 7.984100 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729313 4.310796 6.798878 4.487953 4.987976 22 C 6.646714 7.297451 1.365057 7.992981 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898371 7.798461 1.474481 9.249588 9.165299 25 C 4.861971 4.345272 7.250917 5.529800 5.066692 26 C 9.112497 9.156483 2.509588 10.475915 10.518601 27 C 8.083720 7.567609 2.480818 9.389347 8.941230 28 C 10.302040 10.145721 3.778047 11.659440 11.522390 29 C 9.400974 8.732624 3.759061 10.690187 10.097017 30 C 10.435958 9.960610 4.269541 11.761416 11.335884 31 C 11.783967 11.180474 5.703927 13.095586 12.546948 32 H 2.732623 3.834494 4.309850 3.952153 4.793988 33 H 4.128555 4.489985 3.600787 5.458341 5.742155 34 H 2.888376 4.132005 4.740923 4.163701 5.122259 35 H 4.573326 3.848952 4.086572 5.597069 5.005696 36 H 3.398176 2.998784 5.344248 4.179497 3.846821 37 H 4.559783 4.625174 4.298076 5.519347 5.571657 38 H 4.022776 2.918540 4.926459 5.081362 4.236785 39 H 3.344956 1.082604 6.620725 3.863494 2.147659 40 H 2.150446 3.863213 8.629102 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393703 1.083075 42 H 3.660743 4.801611 7.060755 4.346286 5.358926 43 H 7.565815 8.337006 2.207954 8.900180 9.581539 44 H 5.748241 4.895800 7.966425 6.310758 5.522894 45 H 9.241583 9.551492 2.739006 10.604824 10.885636 46 H 7.313430 6.601656 2.664370 8.576618 7.966087 47 H 11.237201 11.178215 4.653449 12.602220 12.552813 48 H 9.734352 8.808955 4.626268 10.970952 10.142627 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043310 8.835303 0.000000 24 C 7.775683 2.538227 9.791867 0.000000 25 C 2.087990 7.680918 5.595109 7.925375 0.000000 26 C 8.844747 3.029946 11.092076 1.398755 9.069919 27 C 7.889217 3.766723 9.742770 1.398227 7.678670 28 C 9.864825 4.410950 12.192868 2.419302 9.875423 29 C 9.015232 4.948611 10.974834 2.418631 8.610372 30 C 9.945695 5.212612 12.144151 2.795255 9.669859 31 C 11.167838 6.623554 13.418100 4.229659 10.739273 32 H 4.940914 4.218814 4.815526 5.690456 6.035513 33 H 3.203846 3.832659 6.120533 4.605648 3.871769 34 H 2.648081 4.578749 5.108096 5.994970 4.136968 35 H 6.393208 4.854222 5.749654 4.886779 6.519111 36 H 6.153590 5.777893 4.341752 6.391551 6.577665 37 H 7.003251 4.628227 5.943319 5.360808 7.591882 38 H 3.702623 5.675458 5.133701 5.598707 3.171078 39 H 4.708105 7.286799 3.369637 7.427926 4.306944 40 H 4.986909 8.486830 2.159289 9.959138 6.266799 41 H 5.781231 9.433179 2.138943 9.846510 5.544539 42 H 1.080659 6.923256 5.139258 8.155140 3.146953 43 H 7.607684 1.079182 9.805859 2.942457 8.489450 44 H 3.132014 8.509043 6.182872 8.500614 1.080530 45 H 9.029542 2.734911 11.337370 2.159060 9.482376 46 H 7.255358 4.024905 8.833416 2.140990 6.933373 47 H 10.735356 5.073704 13.185220 3.402322 10.807205 48 H 9.313702 5.888647 11.124693 3.401640 8.674756 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809172 6.133869 8.073753 7.511007 8.384839 33 H 5.709625 4.866113 6.794008 6.099954 6.965734 34 H 7.037317 6.422654 8.245304 7.725894 8.553222 35 H 6.208853 4.685983 7.148622 5.868611 7.006716 36 H 7.673267 6.362470 8.730082 7.598731 8.701642 37 H 6.500596 5.568193 7.600405 6.816567 7.742311 38 H 6.934379 5.214770 7.774881 6.282902 7.495158 39 H 8.815329 7.018235 9.696779 8.090638 9.378225 40 H 11.126223 10.208072 12.358863 11.536318 12.551059 41 H 11.224211 9.494958 12.156472 10.573934 11.864465 42 H 9.154376 8.433573 10.255893 9.616201 10.469789 43 H 2.921028 4.307775 4.254802 5.307916 5.290328 44 H 9.644668 8.103534 10.338595 8.912502 10.006125 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282774 3.277201 0.000000 34 H 9.915884 2.613032 1.778631 0.000000 35 H 8.253170 3.057151 4.231631 4.726590 0.000000 36 H 9.984717 2.502766 4.713981 4.540441 1.774279 37 H 9.057406 2.480726 4.851981 4.875153 1.772862 38 H 8.660186 4.038193 2.586020 3.467528 3.459957 39 H 10.528893 4.291901 4.529121 4.591815 3.529980 40 H 13.912171 4.480257 6.133126 4.639561 6.470625 41 H 13.013081 5.771315 6.598840 6.124988 5.566009 42 H 11.739090 4.899323 3.588775 2.548363 6.825081 43 H 6.630668 5.153879 4.677150 5.364102 5.908649 44 H 10.977109 6.968157 4.766736 5.188992 7.119658 45 H 4.581283 6.841818 5.931505 7.069578 6.667477 46 H 4.598915 5.560689 4.360165 5.905377 3.838123 47 H 2.670947 8.953414 7.691527 9.091795 8.164349 48 H 2.672875 8.037532 6.577149 8.241443 6.090531 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971649 4.804893 0.000000 39 H 3.128721 4.680015 2.435976 0.000000 40 H 4.990780 6.172168 6.056500 4.945695 0.000000 41 H 4.505575 6.271621 4.790552 2.501494 4.290933 42 H 6.420796 7.176783 4.530113 5.371926 4.624080 43 H 6.813194 5.588195 6.670846 8.347792 9.325445 44 H 7.261068 8.340707 3.696198 4.694898 7.081810 45 H 7.979182 6.701668 7.471967 9.321990 11.165804 46 H 5.535930 4.965309 4.288052 5.996040 9.448507 47 H 9.713269 8.508930 8.810420 10.755608 13.263532 48 H 7.846801 7.236324 6.354693 8.060383 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240412 0.000000 43 H 10.477865 7.589894 0.000000 44 H 5.812879 4.161989 9.319716 0.000000 45 H 11.661206 9.215471 2.264176 10.139513 0.000000 46 H 8.474593 7.866747 4.773327 7.332957 4.286454 47 H 13.207976 11.078481 4.708023 11.277716 2.455120 48 H 10.516617 10.006901 6.327831 8.855352 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748961 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987783786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000000 -0.000004 Rot= 1.000000 0.000003 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3241 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 723. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000226 -0.000000742 -0.000000701 2 9 0.000000089 -0.000000860 -0.000000275 3 9 0.000000113 0.000000217 -0.000000003 4 8 0.000000043 0.000000462 0.000000250 5 7 0.000000313 -0.000000233 0.000001082 6 7 0.000000244 0.000000196 -0.000000637 7 7 -0.000000262 -0.000000157 0.000000944 8 7 -0.000000396 -0.000000520 0.000001572 9 7 0.000000023 0.000001092 -0.000000022 10 6 -0.000000157 -0.000000032 -0.000000072 11 6 -0.000000013 -0.000000196 -0.000000606 12 6 -0.000000143 -0.000000435 0.000000595 13 6 0.000000066 0.000000162 -0.000000219 14 6 0.000000109 0.000000341 -0.000000960 15 6 0.000000034 -0.000000638 -0.000000232 16 6 -0.000000251 -0.000000472 -0.000000024 17 6 0.000000074 0.000000463 0.000000266 18 6 -0.000000137 -0.000000204 -0.000000545 19 6 0.000000483 -0.000000311 0.000000159 20 6 -0.000000146 0.000000552 0.000000136 21 6 -0.000000166 -0.000000788 0.000001236 22 6 0.000000240 -0.000001076 -0.000000540 23 6 -0.000000237 0.000000187 -0.000000431 24 6 0.000000027 -0.000000020 -0.000000397 25 6 -0.000000056 0.000000280 0.000001806 26 6 0.000000130 -0.000000233 -0.000000283 27 6 -0.000000031 0.000000387 -0.000000283 28 6 0.000000152 -0.000000062 -0.000000177 29 6 -0.000000079 0.000000803 -0.000000115 30 6 -0.000000016 0.000000595 -0.000000282 31 6 -0.000000311 0.000000710 0.000000098 32 1 0.000000109 -0.000000458 -0.000000738 33 1 0.000000000 -0.000000459 0.000000405 34 1 0.000000159 -0.000000797 0.000000254 35 1 0.000000012 0.000000648 -0.000000776 36 1 0.000000095 0.000000472 -0.000000887 37 1 0.000000121 0.000000265 -0.000001274 38 1 -0.000000241 0.000000438 0.000000499 39 1 -0.000000127 0.000000844 0.000000162 40 1 0.000000025 -0.000000669 -0.000000276 41 1 -0.000000139 0.000000959 0.000000117 42 1 0.000000083 -0.000001016 0.000001047 43 1 0.000000152 -0.000001160 -0.000000658 44 1 -0.000000227 0.000000293 0.000001851 45 1 0.000000150 -0.000000531 -0.000000663 46 1 -0.000000048 0.000000690 -0.000000061 47 1 0.000000060 -0.000000131 -0.000000420 48 1 -0.000000147 0.000001146 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000062 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 42 43 DE= -2.29D-10 DEPred=-2.94D-10 R= 7.79D-01 Trust test= 7.79D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 -1 0 Eigenvalues --- 0.00182 0.00295 0.00321 0.00466 0.00512 Eigenvalues --- 0.00867 0.01017 0.01169 0.01513 0.01597 Eigenvalues --- 0.01840 0.01903 0.01984 0.02108 0.02123 Eigenvalues --- 0.02174 0.02184 0.02200 0.02213 0.02228 Eigenvalues --- 0.02231 0.02235 0.02242 0.02267 0.02274 Eigenvalues --- 0.02283 0.02306 0.02314 0.02333 0.02499 Eigenvalues --- 0.02545 0.02632 0.02925 0.03897 0.04886 Eigenvalues --- 0.04900 0.04942 0.05504 0.05605 0.05684 Eigenvalues --- 0.05797 0.05918 0.06149 0.06549 0.06667 Eigenvalues --- 0.07424 0.08288 0.08461 0.09437 0.12445 Eigenvalues --- 0.14527 0.15226 0.15685 0.15978 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16019 Eigenvalues --- 0.16024 0.16092 0.16112 0.16705 0.17076 Eigenvalues --- 0.17946 0.19172 0.20482 0.22042 0.22272 Eigenvalues --- 0.22833 0.23196 0.23310 0.24074 0.24173 Eigenvalues --- 0.24333 0.24685 0.24840 0.25003 0.25099 Eigenvalues --- 0.25270 0.25778 0.26050 0.26878 0.27582 Eigenvalues --- 0.28026 0.28746 0.29120 0.29838 0.31541 Eigenvalues --- 0.32139 0.32807 0.33695 0.34563 0.34633 Eigenvalues --- 0.34748 0.34759 0.34948 0.35064 0.35243 Eigenvalues --- 0.35513 0.35535 0.35583 0.35619 0.35669 Eigenvalues --- 0.35698 0.35751 0.35774 0.35957 0.36174 Eigenvalues --- 0.36323 0.40652 0.42320 0.42487 0.42953 Eigenvalues --- 0.43231 0.44323 0.45103 0.46270 0.46345 Eigenvalues --- 0.47075 0.47132 0.47755 0.48038 0.48132 Eigenvalues --- 0.48645 0.49323 0.49831 0.50689 0.52386 Eigenvalues --- 0.52941 0.53372 0.55125 0.56345 0.61560 Eigenvalues --- 0.64189 0.66190 1.30175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.66760802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81927881D-03 Quartic linear search produced a step of -0.16769. Iteration 1 RMS(Cart)= 0.00005846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63380 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12439 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 -0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 -0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 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3.13857 D101 -3.13488 0.00000 -0.00000 -0.00001 -0.00001 -3.13489 D102 0.01528 -0.00000 -0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 -0.00000 -0.00000 -0.00001 -0.00001 0.00576 D104 -3.12726 -0.00000 -0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 -0.00000 0.00000 0.00000 0.00001 3.13584 D106 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00001 -0.00483 D108 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00001 0.00001 -0.00723 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00001 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.826844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759737 2.566662 2 9 0 -3.543452 -1.055016 1.754644 3 9 0 -7.013401 -1.082256 -1.381425 4 8 0 -0.862329 0.244497 -1.287203 5 7 0 -2.099033 2.037831 0.691503 6 7 0 1.536903 -1.035409 0.247048 7 7 0 -1.809560 2.731380 -0.433494 8 7 0 -3.459870 3.749806 0.708013 9 7 0 8.612180 1.017403 -1.643671 10 6 0 -1.548992 -0.227368 -0.153781 11 6 0 -0.892897 -1.582420 0.254263 12 6 0 -1.400889 0.801086 0.990629 13 6 0 -3.031318 -0.457722 -0.478491 14 6 0 -0.803447 -2.536930 -0.940222 15 6 0 0.470512 -1.411103 0.874464 16 6 0 -3.957858 -0.859282 0.478590 17 6 0 -3.517288 -0.278516 -1.772416 18 6 0 2.641100 -0.991999 1.073308 19 6 0 -5.295856 -1.076204 0.211061 20 6 0 -4.853210 -0.484073 -2.093828 21 6 0 -3.086833 2.660096 1.352047 22 6 0 2.395868 -1.350545 2.367405 23 6 0 -5.720536 -0.879299 -1.091560 24 6 0 3.935185 -0.570504 0.506051 25 6 0 -2.652997 3.745246 -0.378253 26 6 0 5.119432 -0.637588 1.247384 27 6 0 3.985970 -0.089430 -0.805828 28 6 0 6.322548 -0.229818 0.699585 29 6 0 5.185203 0.319971 -1.363251 30 6 0 6.361205 0.252928 -0.611912 31 6 0 7.606806 0.675998 -1.183757 32 1 0 -1.543581 -2.021499 1.015013 33 1 0 -0.341153 1.025307 1.121056 34 1 0 -1.805791 0.414215 1.924132 35 1 0 -0.140024 -2.123264 -1.698995 36 1 0 -1.788608 -2.697616 -1.382206 37 1 0 -0.408841 -3.503365 -0.619134 38 1 0 -1.035543 1.201932 -1.363724 39 1 0 -2.814117 0.022706 -2.538476 40 1 0 -5.978580 -1.386722 0.991337 41 1 0 -5.223736 -0.343236 -3.101760 42 1 0 -3.491600 2.291162 2.283645 43 1 0 3.081604 -1.391260 3.199715 44 1 0 -2.680991 4.504539 -1.146520 45 1 0 5.108585 -1.019268 2.261980 46 1 0 3.068379 -0.041408 -1.378767 47 1 0 7.236027 -0.285990 1.280194 48 1 0 5.216763 0.693564 -2.380270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629860 4.257932 6.293238 0.000000 5 N 5.098619 3.575236 6.179238 2.942917 0.000000 6 N 2.557510 5.299362 8.704126 3.122242 4.781461 7 N 5.972402 4.704372 6.520917 2.794754 1.352932 8 N 7.172565 4.918205 6.351548 4.797426 2.187009 9 N 9.349651 12.790733 15.768200 9.512664 11.010195 10 C 3.871290 2.881832 5.665485 1.406701 2.479552 11 C 2.836172 3.091074 6.355015 2.390539 3.840854 12 C 3.691022 2.935883 6.377611 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419016 2.909609 14 C 3.909405 4.118981 6.393299 2.803604 5.026878 15 C 1.748577 4.124733 7.823435 3.031548 4.304786 16 C 5.218959 1.355860 3.584093 3.730771 3.448742 17 C 6.256454 3.611618 3.608557 2.749141 3.667125 18 C 2.536731 6.222288 9.962091 4.401698 5.638661 19 C 6.514870 2.335384 2.342223 4.862634 4.488621 20 C 7.391054 4.105140 2.351971 4.136253 4.658708 21 C 5.970951 3.764656 6.074126 4.212976 1.341372 22 C 1.717605 5.978155 10.132130 5.149385 5.873148 23 C 7.476088 3.587680 1.340415 4.990328 4.980386 24 C 3.983940 7.597615 11.121870 5.186148 6.576442 25 C 7.105455 5.327727 6.582116 4.035830 2.089622 26 C 4.709789 8.687757 12.422319 6.556193 7.718361 27 C 4.970125 8.011277 11.059077 4.883567 6.617741 28 C 6.082374 9.956508 13.524230 7.469589 8.721544 29 C 6.287468 9.370234 12.278946 6.048481 7.761002 30 C 6.764312 10.267109 13.463096 7.255035 8.744163 31 C 8.194885 11.660140 14.726880 8.480752 9.978702 32 H 2.772963 2.341074 6.045166 3.301369 4.109908 33 H 3.318796 3.870904 7.431227 2.584763 2.073611 34 H 3.408553 2.281849 6.347074 3.351357 2.059488 35 H 4.370564 4.965088 6.959013 2.509500 5.183330 36 H 4.781769 3.951891 5.468807 3.085944 5.178908 37 H 3.809014 4.631956 7.075526 3.833854 5.939644 38 H 5.231707 4.594305 6.399423 0.975981 2.460426 39 H 6.470616 4.486010 4.493739 2.329024 3.873608 40 H 6.910538 2.573424 2.606446 5.833408 5.183468 41 H 8.348627 5.187932 2.590097 4.760243 5.460961 42 H 5.864592 3.388132 6.100473 4.883939 2.130337 43 H 2.453820 6.789157 11.090152 6.193767 6.699910 44 H 8.045479 6.330027 7.073700 4.634143 3.130760 45 H 4.441693 8.666973 12.657841 7.060143 7.985112 46 H 4.893057 7.386608 10.135367 3.942156 5.942340 47 H 6.784520 10.817285 14.517729 8.512127 9.637948 48 H 7.108817 9.843597 12.398715 6.192884 8.047590 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630847 12.598842 0.000000 10 C 3.215017 2.983341 4.495782 10.344981 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559848 12 C 3.543480 2.433346 3.607523 10.356055 1.545745 13 C 4.661413 3.415419 4.392578 11.794265 1.534859 14 C 3.023476 5.387404 7.021133 10.088714 2.551157 15 C 1.293053 4.906083 6.489268 8.861456 2.556738 16 C 5.502456 4.282515 4.641586 12.885332 2.569405 17 C 5.495085 3.710595 4.731089 12.199179 2.548879 18 C 1.379798 5.995195 7.735630 6.861011 4.432524 19 C 6.832975 5.202635 5.187310 14.186496 3.859096 20 C 6.827680 4.728599 5.264736 13.556320 3.840253 21 C 6.021354 2.196512 1.319623 12.187685 3.601377 22 C 2.309339 6.495596 7.940833 7.767782 4.814542 23 C 7.381508 5.363375 5.456894 14.468208 4.325070 24 C 2.456619 6.692329 8.566954 5.386746 5.534376 25 C 6.387560 1.319986 1.353158 11.659615 4.129271 26 C 3.740782 7.885824 9.651143 4.826643 6.826376 27 C 2.828667 6.456296 8.513047 4.829998 5.574943 28 C 4.874030 8.728330 10.560927 3.505541 7.917662 29 C 4.211913 7.456946 9.528441 3.508449 6.863802 30 C 5.066706 8.540254 10.508276 2.591493 7.937996 31 C 6.466826 9.667235 11.640378 1.157089 9.257730 32 H 3.324383 4.975819 6.088873 10.928998 2.141264 33 H 2.921906 2.735604 4.161718 9.370482 2.157146 34 H 4.010937 3.305702 3.916770 11.028470 2.189816 35 H 2.789730 5.287382 7.162962 9.298813 2.822641 36 H 4.059116 5.511306 6.980787 11.047449 2.769218 37 H 3.259907 6.392849 7.979886 10.142280 3.499807 38 H 3.770644 1.950293 4.081804 9.653547 1.941775 39 H 5.273530 3.574493 4.984773 11.504363 2.711061 40 H 7.560414 6.030724 5.727835 15.020431 4.719814 41 H 7.576269 5.313144 5.863326 13.978910 4.712510 42 H 6.363933 3.225817 2.147385 12.788579 4.007214 43 H 3.351265 7.356619 8.685046 7.736105 5.834637 44 H 7.100964 2.100451 2.148387 11.829750 4.965673 45 H 4.100870 8.318273 9.928610 5.628260 7.126453 46 H 2.444736 5.690007 7.832368 5.650220 4.780720 47 H 5.840294 9.688337 11.446276 3.484483 8.901475 48 H 4.840818 7.570458 9.703714 3.489457 7.181978 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530062 0.000000 14 C 1.531628 3.902240 3.082160 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157093 3.091455 1.391306 3.844196 4.480143 17 C 3.563007 3.644051 1.393744 3.627383 4.918463 18 C 3.675400 4.422630 5.905070 4.278553 2.219603 19 C 4.432174 4.393486 2.446658 4.862192 5.814057 20 C 4.733284 4.804585 2.435015 4.684614 6.165400 21 C 4.900757 2.535536 3.615900 6.121880 5.427471 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060802 5.081197 2.790246 5.191186 6.517450 24 C 4.939408 5.530801 7.036633 5.330400 3.584173 25 C 5.646420 3.479898 4.221151 6.572852 6.157398 26 C 6.166611 6.682087 8.333410 6.593452 4.727563 27 C 5.211157 5.747915 7.034566 5.380226 4.114443 28 C 7.354624 7.797368 9.430515 7.667564 5.972633 29 C 6.571053 7.010623 8.300532 6.648666 5.498390 30 C 7.532646 7.944728 9.420314 7.695669 6.299093 31 C 8.911414 9.267263 10.721586 9.006363 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463368 4.141511 2.579865 34 H 2.758330 1.088596 2.834570 4.233022 3.100829 35 H 2.162071 4.168415 3.552920 1.089489 2.739092 36 H 2.173475 4.245185 2.716276 1.091656 3.442572 37 H 2.164985 4.701467 4.021580 1.092157 2.716921 38 H 3.223483 2.416016 2.742482 3.769921 3.755747 39 H 3.750587 3.880422 2.126387 3.626147 4.949016 40 H 5.142543 5.073634 3.421957 5.642331 6.450197 41 H 5.617351 5.715880 3.420722 5.387346 7.026746 42 H 5.086874 2.874594 3.923980 6.397653 5.602757 43 H 4.950645 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019265 7.290406 7.000798 45 H 6.353413 6.877738 8.607180 6.892715 4.857001 46 H 4.553374 5.128176 6.179816 4.627201 3.701625 47 H 8.295340 8.709873 10.418293 8.638872 6.870421 48 H 7.031985 7.427505 8.542427 6.982317 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627031 6.821505 0.000000 19 C 1.381617 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151896 2.420551 0.000000 21 C 3.729293 4.310800 6.798874 4.487936 4.987979 22 C 6.646712 7.297449 1.365057 7.992978 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898371 7.798462 1.474481 9.249588 9.165300 25 C 4.861946 4.345268 7.250929 5.529772 5.066683 26 C 9.112485 9.156476 2.509590 10.475904 10.518596 27 C 8.083737 7.567623 2.480818 9.389360 8.941241 28 C 10.302029 10.145715 3.778049 11.659431 11.522386 29 C 9.400988 8.732637 3.759061 10.690199 10.097028 30 C 10.435960 9.960613 4.269542 11.761417 11.335887 31 C 11.783969 11.180478 5.703928 13.095588 12.546952 32 H 2.732623 3.834484 4.309852 3.952150 4.793977 33 H 4.128558 4.489985 3.600782 5.458345 5.742157 34 H 2.888387 4.132017 4.740904 4.163715 5.122274 35 H 4.573334 3.848947 4.086573 5.597075 5.005693 36 H 3.398188 2.998773 5.344249 4.179505 3.846812 37 H 4.559791 4.625164 4.298076 5.519352 5.571648 38 H 4.022766 2.918529 4.926474 5.081350 4.236773 39 H 3.344957 1.082604 6.620725 3.863494 2.147658 40 H 2.150447 3.863213 8.629102 1.082296 3.405801 41 H 3.832448 2.164096 8.927918 3.393704 1.083075 42 H 3.660726 4.801618 7.060741 4.346275 5.358935 43 H 7.565814 8.337005 2.207954 8.900177 9.581538 44 H 5.748213 4.895790 7.966443 6.310724 5.522878 45 H 9.241562 9.551479 2.739009 10.604806 10.885627 46 H 7.313460 6.601680 2.664369 8.576642 7.966106 47 H 11.237183 11.178204 4.653451 12.602205 12.552805 48 H 9.734376 8.808976 4.626269 10.970972 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043305 8.835300 0.000000 24 C 7.775681 2.538228 9.791867 0.000000 25 C 2.087990 7.680935 5.595089 7.925392 0.000000 26 C 8.844685 3.029943 11.092069 1.398755 9.069872 27 C 7.889287 3.766729 9.742782 1.398227 7.678765 28 C 9.864773 4.410949 12.192863 2.419302 9.875387 29 C 9.015298 4.948616 10.974845 2.418631 8.610466 30 C 9.945702 5.212615 12.144153 2.795255 9.669887 31 C 11.167849 6.623557 13.418104 4.229659 10.739305 32 H 4.940905 4.218815 4.815519 5.690457 6.035507 33 H 3.203849 3.832667 6.120536 4.605639 3.871772 34 H 2.648080 4.578734 5.108112 5.994950 4.136968 35 H 6.393205 4.854220 5.749656 4.886781 6.519111 36 H 6.153584 5.777891 4.341752 6.391552 6.577657 37 H 7.003245 4.628222 5.943316 5.360810 7.591879 38 H 3.702627 5.675477 5.133689 5.598725 3.171082 39 H 4.708117 7.286798 3.369636 7.427928 4.306952 40 H 4.986887 8.486828 2.159289 9.959139 6.266768 41 H 5.781241 9.433175 2.138943 9.846511 5.544536 42 H 1.080659 6.923245 5.139260 8.155128 3.146953 43 H 7.607691 1.079181 9.805856 2.942460 8.489476 44 H 3.132015 8.509065 6.182845 8.500638 1.080530 45 H 9.029428 2.734903 11.337359 2.159061 9.482277 46 H 7.255487 4.024912 8.833436 2.140989 6.933536 47 H 10.735269 5.073701 13.185210 3.402323 10.807132 48 H 9.313814 5.888654 11.124710 3.401640 8.674904 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809181 6.133864 8.073760 7.511002 8.384840 33 H 5.709568 4.866159 6.793959 6.099991 6.965726 34 H 7.037257 6.422681 8.245252 7.725915 8.553206 35 H 6.208886 4.685943 7.148648 5.868575 7.006712 36 H 7.673297 6.362437 8.730106 7.598700 8.701639 37 H 6.500644 5.568139 7.600443 6.816520 7.742306 38 H 6.934366 5.214829 7.774873 6.282956 7.495178 39 H 8.815323 7.018249 9.696776 8.090652 9.378229 40 H 11.126213 10.208086 12.358855 11.536331 12.551061 41 H 11.224207 9.494967 12.156470 10.573943 11.864468 42 H 9.154304 8.433630 10.255832 9.616255 10.469785 43 H 2.921020 4.307786 4.254800 5.307928 5.290334 44 H 9.644628 8.103640 10.338567 8.912609 10.006164 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282767 3.277210 0.000000 34 H 9.915870 2.613035 1.778631 0.000000 35 H 8.253164 3.057151 4.231624 4.726588 0.000000 36 H 9.984712 2.502765 4.713980 4.540447 1.774279 37 H 9.057399 2.480725 4.851980 4.875151 1.772862 38 H 8.660207 4.038192 2.586021 3.467532 3.459955 39 H 10.528898 4.291890 4.529121 4.591826 3.529970 40 H 13.912173 4.480259 6.133131 4.639574 6.470635 41 H 13.013085 5.771302 6.598841 6.125004 5.566002 42 H 11.739090 4.899311 3.588777 2.548359 6.825075 43 H 6.630674 5.153878 4.677166 5.364091 5.908645 44 H 10.977153 6.968149 4.766739 5.188991 7.119658 45 H 4.581281 6.841835 5.931411 7.069484 6.667536 46 H 4.598915 5.560676 4.360264 5.905444 3.838037 47 H 2.670946 8.953425 7.691454 9.091721 8.164391 48 H 2.672875 8.037522 6.577215 8.241490 6.090470 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128703 4.680000 2.435969 0.000000 40 H 4.990793 6.172178 6.056489 4.945694 0.000000 41 H 4.505560 6.271607 4.790540 2.501493 4.290932 42 H 6.420791 7.176773 4.530115 5.371939 4.624063 43 H 6.813188 5.588184 6.670871 8.347794 9.325443 44 H 7.261056 8.340703 3.696200 4.694901 7.081771 45 H 7.979237 6.701758 7.471932 9.321979 11.165787 46 H 5.535864 4.965204 4.288157 5.996065 9.448531 47 H 9.713308 8.508992 8.810396 10.755600 13.263517 48 H 7.846749 7.236244 6.354772 8.060404 11.875648 41 42 43 44 45 41 H 0.000000 42 H 6.240427 0.000000 43 H 10.477863 7.589890 0.000000 44 H 5.812868 4.161989 9.319749 0.000000 45 H 11.661200 9.215346 2.264151 10.139419 0.000000 46 H 8.474608 7.866859 4.773340 7.333133 4.286455 47 H 13.207970 11.078384 4.708016 11.277649 2.455118 48 H 10.516630 10.006998 6.327846 8.855517 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989091817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1277 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000001189 -0.000000854 2 9 0.000000169 -0.000000822 -0.000000267 3 9 -0.000000221 0.000000187 -0.000000134 4 8 0.000000012 0.000000570 -0.000000055 5 7 -0.000000322 -0.000000467 0.000000936 6 7 0.000000072 -0.000000233 -0.000000252 7 7 0.000000309 0.000000419 0.000001376 8 7 0.000000306 -0.000000063 0.000001752 9 7 -0.000000275 0.000001000 0.000000130 10 6 -0.000000014 -0.000000124 0.000000409 11 6 0.000000101 0.000000011 -0.000000518 12 6 0.000000059 -0.000000574 0.000000159 13 6 -0.000000095 0.000000020 -0.000000081 14 6 0.000000073 0.000000251 -0.000000964 15 6 0.000000110 -0.000000041 -0.000000461 16 6 0.000000273 -0.000000375 0.000000063 17 6 -0.000000152 0.000000570 -0.000000022 18 6 0.000000120 -0.000000398 -0.000000500 19 6 -0.000000281 -0.000000343 -0.000000349 20 6 -0.000000178 0.000000563 0.000000052 21 6 -0.000000010 -0.000000849 0.000000946 22 6 0.000000167 -0.000000563 -0.000000579 23 6 0.000000383 0.000000184 0.000000140 24 6 0.000000027 -0.000000052 -0.000000397 25 6 -0.000000845 -0.000000497 0.000001459 26 6 0.000000110 -0.000000171 -0.000000555 27 6 -0.000000066 0.000000484 -0.000000187 28 6 -0.000000133 -0.000000031 -0.000000304 29 6 -0.000000105 0.000000722 0.000000041 30 6 -0.000000044 0.000000537 -0.000000128 31 6 0.000000164 0.000000878 -0.000000206 32 1 0.000000165 -0.000000517 -0.000000625 33 1 -0.000000036 -0.000000453 0.000000442 34 1 -0.000000004 -0.000000853 0.000000293 35 1 0.000000022 0.000000660 -0.000000766 36 1 0.000000042 0.000000434 -0.000000943 37 1 0.000000126 0.000000187 -0.000001322 38 1 -0.000000037 0.000000523 0.000000572 39 1 -0.000000088 0.000000845 0.000000199 40 1 0.000000174 -0.000000670 -0.000000196 41 1 -0.000000116 0.000000955 0.000000150 42 1 -0.000000112 -0.000000969 0.000001173 43 1 0.000000227 -0.000001071 -0.000000632 44 1 -0.000000271 0.000000316 0.000001966 45 1 0.000000165 -0.000000708 -0.000000519 46 1 -0.000000038 0.000000717 -0.000000111 47 1 0.000000102 -0.000000215 -0.000000376 48 1 -0.000000159 0.000001215 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000076 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 42 44 DE= -6.82D-11 DEPred=-3.83D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 -1 0 Eigenvalues --- 0.00145 0.00287 0.00329 0.00477 0.00539 Eigenvalues --- 0.00877 0.00987 0.01195 0.01513 0.01596 Eigenvalues --- 0.01843 0.01906 0.01981 0.02107 0.02124 Eigenvalues --- 0.02173 0.02186 0.02202 0.02213 0.02229 Eigenvalues --- 0.02230 0.02234 0.02241 0.02267 0.02271 Eigenvalues --- 0.02288 0.02305 0.02313 0.02336 0.02497 Eigenvalues --- 0.02544 0.02623 0.02921 0.03903 0.04870 Eigenvalues --- 0.04910 0.05044 0.05498 0.05602 0.05685 Eigenvalues --- 0.05886 0.05919 0.06275 0.06545 0.06873 Eigenvalues --- 0.07672 0.08306 0.08432 0.09411 0.12460 Eigenvalues --- 0.14389 0.15267 0.15665 0.15911 0.15990 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16014 Eigenvalues --- 0.16027 0.16079 0.16112 0.16694 0.17065 Eigenvalues --- 0.17920 0.19304 0.20481 0.22021 0.22288 Eigenvalues --- 0.22771 0.23170 0.23308 0.24124 0.24137 Eigenvalues --- 0.24320 0.24688 0.24806 0.24991 0.25036 Eigenvalues --- 0.25246 0.25766 0.26069 0.26886 0.27485 Eigenvalues --- 0.27952 0.28763 0.29201 0.30031 0.31514 Eigenvalues --- 0.32144 0.32678 0.33727 0.34566 0.34633 Eigenvalues --- 0.34723 0.34757 0.34968 0.35081 0.35251 Eigenvalues --- 0.35513 0.35527 0.35578 0.35621 0.35653 Eigenvalues --- 0.35698 0.35752 0.35768 0.35963 0.36176 Eigenvalues --- 0.36324 0.40678 0.42329 0.42545 0.42893 Eigenvalues --- 0.43273 0.44134 0.45164 0.46215 0.46397 Eigenvalues --- 0.47111 0.47150 0.47742 0.47895 0.48131 Eigenvalues --- 0.48655 0.49304 0.49803 0.50646 0.52254 Eigenvalues --- 0.52938 0.53360 0.55171 0.56290 0.61504 Eigenvalues --- 0.64066 0.66211 1.29993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.57724137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54842 0.45158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 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-0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.623518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759733 2.566667 2 9 0 -3.543447 -1.055016 1.754648 3 9 0 -7.013406 -1.082258 -1.381411 4 8 0 -0.862330 0.244486 -1.287209 5 7 0 -2.099029 2.037832 0.691487 6 7 0 1.536902 -1.035412 0.247050 7 7 0 -1.809552 2.731374 -0.433514 8 7 0 -3.459858 3.749814 0.707988 9 7 0 8.612176 1.017421 -1.643661 10 6 0 -1.548992 -0.227373 -0.153783 11 6 0 -0.892897 -1.582423 0.254267 12 6 0 -1.400888 0.801087 0.990621 13 6 0 -3.031319 -0.457727 -0.478490 14 6 0 -0.803447 -2.536938 -0.940215 15 6 0 0.470511 -1.411103 0.874468 16 6 0 -3.957856 -0.859284 0.478595 17 6 0 -3.517292 -0.278523 -1.772414 18 6 0 2.641099 -0.991998 1.073310 19 6 0 -5.295856 -1.076206 0.211070 20 6 0 -4.853216 -0.484080 -2.093821 21 6 0 -3.086826 2.660105 1.352027 22 6 0 2.395867 -1.350539 2.367409 23 6 0 -5.720539 -0.879302 -1.091550 24 6 0 3.935184 -0.570504 0.506053 25 6 0 -2.652987 3.745243 -0.378279 26 6 0 5.119439 -0.637638 1.247369 27 6 0 3.985959 -0.089377 -0.805807 28 6 0 6.322555 -0.229864 0.699571 29 6 0 5.185192 0.320028 -1.363227 30 6 0 6.361202 0.252936 -0.611906 31 6 0 7.606803 0.676012 -1.183749 32 1 0 -1.543581 -2.021499 1.015019 33 1 0 -0.341152 1.025307 1.121048 34 1 0 -1.805792 0.414222 1.924125 35 1 0 -0.140023 -2.123276 -1.698989 36 1 0 -1.788608 -2.697625 -1.382199 37 1 0 -0.408843 -3.503372 -0.619123 38 1 0 -1.035539 1.201921 -1.363732 39 1 0 -2.814124 0.022696 -2.538476 40 1 0 -5.978577 -1.386721 0.991350 41 1 0 -5.223745 -0.343244 -3.101752 42 1 0 -3.491595 2.291180 2.283628 43 1 0 3.081602 -1.391245 3.199721 44 1 0 -2.680979 4.504531 -1.146551 45 1 0 5.108599 -1.019364 2.261947 46 1 0 3.068363 -0.041318 -1.378733 47 1 0 7.236040 -0.286077 1.280166 48 1 0 5.216745 0.693664 -2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629862 4.257932 6.293239 0.000000 5 N 5.098622 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299357 8.704128 3.122244 4.781459 7 N 5.972403 4.704380 6.520920 2.794752 1.352932 8 N 7.172568 4.918218 6.351551 4.797425 2.187009 9 N 9.349651 12.790726 15.768203 9.512663 11.010180 10 C 3.871291 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691024 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909609 14 C 3.909404 4.118978 6.393304 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256455 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401700 5.638659 19 C 6.514866 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970955 3.764668 6.074125 4.212976 1.341372 22 C 1.717605 5.978148 10.132129 5.149387 5.873147 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597609 11.121872 5.186149 6.576437 25 C 7.105456 5.327736 6.582119 4.035828 2.089622 26 C 4.709789 8.687757 12.422322 6.556202 7.718382 27 C 4.970124 8.011264 11.059076 4.883557 6.617703 28 C 6.082373 9.956508 13.524234 7.469597 8.721558 29 C 6.287467 9.370221 12.278947 6.048472 7.760965 30 C 6.764311 10.267102 13.463099 7.255035 8.744152 31 C 8.194885 11.660133 14.726883 8.480751 9.978689 32 H 2.772962 2.341069 6.045166 3.301370 4.109910 33 H 3.318796 3.870902 7.431225 2.584765 2.073611 34 H 3.408557 2.281847 6.347067 3.351357 2.059488 35 H 4.370563 4.965086 6.959020 2.509499 5.183329 36 H 4.781769 3.951890 5.468814 3.085941 5.178908 37 H 3.809014 4.631952 7.075531 3.833853 5.939644 38 H 5.231707 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910532 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864599 3.388146 6.100471 4.883940 2.130337 43 H 2.453821 6.789150 11.090150 6.193768 6.699906 44 H 8.045480 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666979 12.657844 7.060158 7.985155 46 H 4.893055 7.386588 10.135365 3.942132 5.942273 47 H 6.784520 10.817289 14.517734 8.512139 9.637977 48 H 7.108815 9.843580 12.398715 6.192868 8.047533 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933863 2.250279 0.000000 9 N 7.605814 10.630828 12.598818 0.000000 10 C 3.215017 2.983341 4.495784 10.344979 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543478 2.433346 3.607524 10.356046 1.545744 13 C 4.661413 3.415421 4.392582 11.794264 1.534859 14 C 3.023477 5.387402 7.021135 10.088719 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282520 4.641595 12.885329 2.569405 17 C 5.495088 3.710595 4.731088 12.199182 2.548880 18 C 1.379797 5.995191 7.735626 6.861010 4.432524 19 C 6.832974 5.202640 5.187319 14.186495 3.859096 20 C 6.827683 4.728600 5.264735 13.556324 3.840253 21 C 6.021352 2.196512 1.319623 12.187666 3.601378 22 C 2.309339 6.495593 7.940830 7.767781 4.814543 23 C 7.381509 5.363378 5.456898 14.468210 4.325069 24 C 2.456619 6.692322 8.566946 5.386746 5.534375 25 C 6.387555 1.319986 1.353158 11.659593 4.129271 26 C 3.740779 7.885843 9.651166 4.826644 6.826384 27 C 2.828670 6.456252 8.512999 4.829998 5.574932 28 C 4.874028 8.728343 10.560942 3.505542 7.917668 29 C 4.211916 7.456903 9.528392 3.508449 6.863792 30 C 5.066707 8.540240 10.508258 2.591493 7.937994 31 C 6.466827 9.667218 11.640357 1.157089 9.257727 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921903 2.735604 4.161717 9.370472 2.157146 34 H 4.010938 3.305702 3.916771 11.028463 2.189815 35 H 2.789730 5.287379 7.162962 9.298819 2.822641 36 H 4.059116 5.511304 6.980790 11.047454 2.769218 37 H 3.259909 6.392847 7.979888 10.142289 3.499807 38 H 3.770640 1.950290 4.081802 9.653538 1.941776 39 H 5.273535 3.574488 4.984767 11.504368 2.711061 40 H 7.560412 6.030731 5.727847 15.020428 4.719814 41 H 7.576274 5.313143 5.863321 13.978918 4.712511 42 H 6.363933 3.225817 2.147385 12.788562 4.007217 43 H 3.351265 7.356614 8.685040 7.736102 5.834637 44 H 7.100959 2.100451 2.148387 11.829725 4.965673 45 H 4.100864 8.318315 9.928661 5.628261 7.126466 46 H 2.444743 5.689931 7.832289 5.650219 4.780699 47 H 5.840291 9.688366 11.446311 3.484483 8.901485 48 H 4.840822 7.570391 9.703638 3.489457 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422629 5.905070 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733287 4.804582 2.435015 4.684620 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939407 5.530798 7.036633 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166608 6.682104 8.333416 6.593439 4.727560 27 C 5.211160 5.747887 7.034559 5.380244 4.114445 28 C 7.354622 7.797380 9.430520 7.667554 5.972631 29 C 6.571056 7.010597 8.300526 6.648683 5.498392 30 C 7.532646 7.944722 9.420313 7.695673 6.299093 31 C 8.911415 9.267255 10.721586 9.006367 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758332 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742485 3.769920 3.755745 39 H 3.750591 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617355 5.715877 3.420722 5.387353 7.026750 42 H 5.086879 2.874596 3.923983 6.397658 5.602760 43 H 4.950646 5.457029 7.195033 5.791829 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353406 6.877771 8.607189 6.892688 4.856996 46 H 4.553381 5.128127 6.179802 4.627237 3.701629 47 H 8.295336 8.709896 10.418301 8.638854 6.870418 48 H 7.031990 7.427466 8.542417 6.982345 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729300 4.310797 6.798872 4.487941 4.987976 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798466 1.474481 9.249586 9.165304 25 C 4.861953 4.345265 7.250925 5.529779 5.066681 26 C 9.112487 9.156483 2.509589 10.475906 10.518602 27 C 8.083728 7.567621 2.480818 9.389354 8.941241 28 C 10.302031 10.145722 3.778048 11.659433 11.522392 29 C 9.400980 8.732636 3.759061 10.690194 10.097029 30 C 10.435957 9.960617 4.269542 11.761416 11.335892 31 C 11.783966 11.180481 5.703928 13.095587 12.546957 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600780 5.458343 5.742156 34 H 2.888382 4.132012 4.740905 4.163709 5.122268 35 H 4.573335 3.848954 4.086572 5.597079 5.005701 36 H 3.398189 2.998778 5.344248 4.179509 3.846819 37 H 4.559790 4.625169 4.298077 5.519353 5.571653 38 H 4.022770 2.918534 4.926472 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660734 4.801616 7.060741 4.346279 5.358931 43 H 7.565810 8.337007 2.207954 8.900173 9.581538 44 H 5.748220 4.895788 7.966438 6.310733 5.522878 45 H 9.241568 9.551488 2.739008 10.604810 10.885633 46 H 7.313446 6.601674 2.664370 8.576632 7.966103 47 H 11.237188 11.178213 4.653450 12.602209 12.552813 48 H 9.734364 8.808972 4.626269 10.970964 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775675 2.538227 9.791868 0.000000 25 C 2.087989 7.680932 5.595091 7.925384 0.000000 26 C 8.844707 3.029944 11.092072 1.398755 9.069894 27 C 7.889245 3.766726 9.742779 1.398227 7.678717 28 C 9.864789 4.410949 12.192867 2.419302 9.875403 29 C 9.015257 4.948614 10.974843 2.418631 8.610417 30 C 9.945689 5.212613 12.144155 2.795255 9.669870 31 C 11.167832 6.623555 13.418106 4.229659 10.739286 32 H 4.940910 4.218814 4.815519 5.690457 6.035509 33 H 3.203848 3.832666 6.120534 4.605635 3.871772 34 H 2.648081 4.578735 5.108106 5.994949 4.136968 35 H 6.393205 4.854220 5.749662 4.886780 6.519108 36 H 6.153587 5.777891 4.341757 6.391552 6.577655 37 H 7.003247 4.628224 5.943320 5.360812 7.591878 38 H 3.702624 5.675474 5.133693 5.598720 3.171079 39 H 4.708111 7.286802 3.369636 7.427933 4.306944 40 H 4.986894 8.486822 2.159289 9.959136 6.266776 41 H 5.781235 9.433178 2.138943 9.846516 5.544531 42 H 1.080659 6.923246 5.139259 8.155124 3.146952 43 H 7.607688 1.079181 9.805854 2.942459 8.489470 44 H 3.132014 8.509061 6.182849 8.500629 1.080530 45 H 9.029476 2.734907 11.337363 2.159061 9.482325 46 H 7.255417 4.024909 8.833430 2.140989 6.933455 47 H 10.735302 5.073702 13.185215 3.402323 10.807166 48 H 9.313750 5.888651 11.124707 3.401640 8.674827 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709588 4.866126 6.793974 6.099961 6.965718 34 H 7.037275 6.422657 8.245265 7.725893 8.553202 35 H 6.208871 4.685963 7.148637 5.868594 7.006716 36 H 7.673284 6.362454 8.730096 7.598716 8.701642 37 H 6.500624 5.568168 7.600428 6.816547 7.742313 38 H 6.934376 5.214803 7.774880 6.282932 7.495171 39 H 8.815332 7.018250 9.696784 8.090653 9.378235 40 H 11.126214 10.208078 12.358855 11.536324 12.551058 41 H 11.224214 9.494971 12.156478 10.573948 11.864475 42 H 9.154327 8.433592 10.255849 9.616217 10.469774 43 H 2.921024 4.307781 4.254800 5.307923 5.290331 44 H 9.644650 8.103589 10.338582 8.912557 10.006145 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282758 3.277210 0.000000 34 H 9.915864 2.613037 1.778631 0.000000 35 H 8.253169 3.057151 4.231623 4.726588 0.000000 36 H 9.984716 2.502766 4.713979 4.540447 1.774279 37 H 9.057407 2.480725 4.851980 4.875153 1.772862 38 H 8.660199 4.038193 2.586020 3.467530 3.459954 39 H 10.528904 4.291892 4.529121 4.591822 3.529978 40 H 13.912170 4.480256 6.133128 4.639569 6.470637 41 H 13.013093 5.771304 6.598840 6.124997 5.566012 42 H 11.739076 4.899320 3.588777 2.548361 6.825078 43 H 6.630671 5.153878 4.677162 5.364092 5.908645 44 H 10.977131 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841827 5.931451 7.069519 6.667508 46 H 4.598915 5.560683 4.360204 5.905402 3.838079 47 H 2.670947 8.953420 7.691481 9.091745 8.164372 48 H 2.672875 8.037527 6.577170 8.241456 6.090501 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680005 2.435972 0.000000 40 H 4.990796 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790545 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371934 4.624070 43 H 6.813190 5.588188 6.670867 8.347797 9.325437 44 H 7.261055 8.340701 3.696198 4.694894 7.081782 45 H 7.979212 6.701718 7.471953 9.321989 11.165789 46 H 5.535896 4.965258 4.288108 5.996061 9.448520 47 H 9.713291 8.508966 8.810411 10.755610 13.263519 48 H 7.846775 7.236287 6.354734 8.060402 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477865 7.589888 0.000000 44 H 5.812865 4.161989 9.319742 0.000000 45 H 11.661207 9.215395 2.264162 10.139468 0.000000 46 H 8.474610 7.866796 4.773334 7.333047 4.286455 47 H 13.207979 11.078417 4.708019 11.277683 2.455119 48 H 10.516635 10.006939 6.327839 8.855434 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990788569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2401 723. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000000978 -0.000000653 2 9 0.000000144 -0.000000857 -0.000000178 3 9 0.000000009 0.000000209 -0.000000063 4 8 -0.000000071 0.000000470 0.000000193 5 7 -0.000000144 -0.000000294 0.000000952 6 7 0.000000001 -0.000000014 -0.000000421 7 7 -0.000000113 0.000000076 0.000001112 8 7 -0.000000170 -0.000000529 0.000001742 9 7 -0.000000121 0.000001031 0.000000046 10 6 -0.000000014 -0.000000004 -0.000000040 11 6 0.000000064 -0.000000132 -0.000000538 12 6 0.000000013 -0.000000487 0.000000394 13 6 -0.000000001 0.000000028 0.000000003 14 6 0.000000077 0.000000315 -0.000000931 15 6 0.000000146 -0.000000322 -0.000000578 16 6 0.000000070 -0.000000349 -0.000000191 17 6 -0.000000070 0.000000512 0.000000096 18 6 0.000000094 -0.000000292 -0.000000488 19 6 0.000000045 -0.000000339 -0.000000137 20 6 -0.000000040 0.000000590 0.000000065 21 6 -0.000000115 -0.000000632 0.000001226 22 6 0.000000156 -0.000000827 -0.000000575 23 6 -0.000000058 0.000000146 -0.000000057 24 6 0.000000077 -0.000000005 -0.000000338 25 6 -0.000000127 -0.000000014 0.000001585 26 6 0.000000066 -0.000000273 -0.000000449 27 6 -0.000000034 0.000000504 -0.000000174 28 6 0.000000016 0.000000032 -0.000000344 29 6 -0.000000043 0.000000756 -0.000000063 30 6 -0.000000026 0.000000546 -0.000000181 31 6 -0.000000129 0.000000795 -0.000000021 32 1 0.000000137 -0.000000467 -0.000000657 33 1 0.000000023 -0.000000467 0.000000446 34 1 0.000000057 -0.000000826 0.000000291 35 1 0.000000006 0.000000639 -0.000000763 36 1 0.000000069 0.000000448 -0.000000926 37 1 0.000000129 0.000000214 -0.000001303 38 1 -0.000000123 0.000000468 0.000000542 39 1 -0.000000121 0.000000854 0.000000180 40 1 0.000000103 -0.000000667 -0.000000232 41 1 -0.000000128 0.000000953 0.000000139 42 1 0.000000009 -0.000001045 0.000001053 43 1 0.000000207 -0.000001113 -0.000000636 44 1 -0.000000265 0.000000330 0.000001890 45 1 0.000000145 -0.000000624 -0.000000576 46 1 -0.000000068 0.000000650 -0.000000127 47 1 0.000000066 -0.000000155 -0.000000388 48 1 -0.000000141 0.000001145 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000523 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 0.000000020 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 42 45 DE= -8.64D-12 DEPred=-2.62D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00137 0.00296 0.00328 0.00474 0.00539 Eigenvalues --- 0.00883 0.00995 0.01202 0.01511 0.01599 Eigenvalues --- 0.01840 0.01909 0.01981 0.02109 0.02124 Eigenvalues --- 0.02173 0.02186 0.02202 0.02213 0.02229 Eigenvalues --- 0.02231 0.02236 0.02241 0.02267 0.02276 Eigenvalues --- 0.02289 0.02306 0.02313 0.02334 0.02494 Eigenvalues --- 0.02545 0.02634 0.02922 0.03903 0.04844 Eigenvalues --- 0.04913 0.05028 0.05498 0.05604 0.05684 Eigenvalues --- 0.05840 0.05911 0.06131 0.06549 0.06762 Eigenvalues --- 0.07479 0.08285 0.08454 0.09419 0.12465 Eigenvalues --- 0.14383 0.15120 0.15695 0.15930 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16026 0.16083 0.16113 0.16700 0.17077 Eigenvalues --- 0.17915 0.19172 0.20502 0.22021 0.22255 Eigenvalues --- 0.22807 0.23055 0.23297 0.24086 0.24140 Eigenvalues --- 0.24349 0.24695 0.24830 0.24998 0.25047 Eigenvalues --- 0.25190 0.25773 0.26069 0.26889 0.27561 Eigenvalues --- 0.27782 0.28754 0.29160 0.29935 0.31532 Eigenvalues --- 0.32152 0.32717 0.33701 0.34564 0.34638 Eigenvalues --- 0.34744 0.34757 0.34955 0.35077 0.35233 Eigenvalues --- 0.35513 0.35525 0.35581 0.35624 0.35662 Eigenvalues --- 0.35698 0.35755 0.35774 0.35957 0.36174 Eigenvalues --- 0.36327 0.40640 0.42300 0.42442 0.42866 Eigenvalues --- 0.43250 0.44154 0.45157 0.46253 0.46410 Eigenvalues --- 0.47121 0.47163 0.47753 0.47968 0.48134 Eigenvalues --- 0.48694 0.49321 0.49772 0.50686 0.52349 Eigenvalues --- 0.52933 0.53371 0.55123 0.56303 0.61540 Eigenvalues --- 0.64138 0.66220 1.30078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.56463687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71529 0.28471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 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-0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D100 3.13857 0.00000 -0.00000 0.00000 0.00000 3.13857 D101 -3.13488 0.00000 -0.00000 0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 -0.00000 -0.00000 -0.00000 0.01527 D103 0.00576 0.00000 -0.00000 0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 0.00000 0.00000 -0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 -0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.435277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759738 2.566664 2 9 0 -3.543446 -1.055017 1.754647 3 9 0 -7.013407 -1.082254 -1.381410 4 8 0 -0.862330 0.244487 -1.287210 5 7 0 -2.099028 2.037831 0.691489 6 7 0 1.536902 -1.035412 0.247049 7 7 0 -1.809551 2.731374 -0.433511 8 7 0 -3.459857 3.749812 0.707993 9 7 0 8.612176 1.017421 -1.643660 10 6 0 -1.548992 -0.227373 -0.153784 11 6 0 -0.892898 -1.582424 0.254264 12 6 0 -1.400887 0.801086 0.990621 13 6 0 -3.031319 -0.457726 -0.478491 14 6 0 -0.803447 -2.536937 -0.940218 15 6 0 0.470511 -1.411105 0.874466 16 6 0 -3.957856 -0.859284 0.478595 17 6 0 -3.517293 -0.278521 -1.772414 18 6 0 2.641098 -0.991999 1.073309 19 6 0 -5.295856 -1.076205 0.211070 20 6 0 -4.853217 -0.484076 -2.093821 21 6 0 -3.086825 2.660103 1.352031 22 6 0 2.395866 -1.350542 2.367407 23 6 0 -5.720540 -0.879300 -1.091549 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652987 3.745243 -0.378274 26 6 0 5.119436 -0.637623 1.247374 27 6 0 3.985962 -0.089391 -0.805813 28 6 0 6.322552 -0.229849 0.699577 29 6 0 5.185195 0.320013 -1.363233 30 6 0 6.361202 0.252937 -0.611906 31 6 0 7.606803 0.676012 -1.183748 32 1 0 -1.543581 -2.021500 1.015016 33 1 0 -0.341150 1.025305 1.121048 34 1 0 -1.805791 0.414219 1.924125 35 1 0 -0.140024 -2.123275 -1.698992 36 1 0 -1.788609 -2.697624 -1.382202 37 1 0 -0.408844 -3.503372 -0.619127 38 1 0 -1.035538 1.201922 -1.363732 39 1 0 -2.814125 0.022700 -2.538476 40 1 0 -5.978577 -1.386721 0.991350 41 1 0 -5.223747 -0.343238 -3.101751 42 1 0 -3.491593 2.291177 2.283631 43 1 0 3.081601 -1.391252 3.199719 44 1 0 -2.680979 4.504533 -1.146545 45 1 0 5.108594 -1.019336 2.261958 46 1 0 3.068367 -0.041343 -1.378743 47 1 0 7.236034 -0.286049 1.280177 48 1 0 5.216750 0.693637 -2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629862 4.257932 6.293239 0.000000 5 N 5.098622 3.575242 6.179236 2.942916 0.000000 6 N 2.557510 5.299355 8.704128 3.122244 4.781457 7 N 5.972404 4.704379 6.520919 2.794752 1.352932 8 N 7.172568 4.918217 6.351550 4.797425 2.187009 9 N 9.349651 12.790724 15.768204 9.512663 11.010179 10 C 3.871291 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691025 2.935883 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118977 6.393305 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031549 4.304785 16 C 5.218955 1.355860 3.584093 3.730771 3.448745 17 C 6.256455 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222281 9.962091 4.401700 5.638657 19 C 6.514865 2.335384 2.342224 4.862635 4.488622 20 C 7.391055 4.105140 2.351971 4.136255 4.658704 21 C 5.970954 3.764667 6.074124 4.212976 1.341372 22 C 1.717605 5.978146 10.132128 5.149387 5.873146 23 C 7.476086 3.587680 1.340416 4.990329 4.980384 24 C 3.983940 7.597607 11.121872 5.186149 6.576435 25 C 7.105457 5.327735 6.582117 4.035828 2.089622 26 C 4.709789 8.687753 12.422321 6.556200 7.718373 27 C 4.970125 8.011265 11.059078 4.883560 6.617710 28 C 6.082374 9.956504 13.524233 7.469595 8.721550 29 C 6.287467 9.370221 12.278948 6.048475 7.760972 30 C 6.764312 10.267101 13.463099 7.255035 8.744151 31 C 8.194885 11.660132 14.726884 8.480751 9.978688 32 H 2.772961 2.341068 6.045166 3.301370 4.109910 33 H 3.318797 3.870902 7.431225 2.584765 2.073611 34 H 3.408556 2.281847 6.347067 3.351357 2.059488 35 H 4.370563 4.965086 6.959021 2.509499 5.183329 36 H 4.781769 3.951890 5.468815 3.085941 5.178908 37 H 3.809013 4.631951 7.075531 3.833853 5.939644 38 H 5.231707 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460955 42 H 5.864598 3.388145 6.100470 4.883940 2.130337 43 H 2.453821 6.789148 11.090149 6.193768 6.699906 44 H 8.045481 6.330036 7.073703 4.634141 3.130760 45 H 4.441693 8.666973 12.657843 7.060154 7.985139 46 H 4.893056 7.386592 10.135367 3.942139 5.942289 47 H 6.784520 10.817284 14.517733 8.512136 9.637965 48 H 7.108816 9.843582 12.398717 6.192872 8.047545 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630828 12.598818 0.000000 10 C 3.215017 2.983341 4.495784 10.344978 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543477 2.433346 3.607523 10.356045 1.545744 13 C 4.661413 3.415421 4.392581 11.794264 1.534859 14 C 3.023477 5.387403 7.021135 10.088720 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502454 4.282520 4.641594 12.885329 2.569405 17 C 5.495089 3.710595 4.731087 12.199183 2.548880 18 C 1.379797 5.995190 7.735625 6.861010 4.432524 19 C 6.832974 5.202640 5.187318 14.186495 3.859096 20 C 6.827684 4.728599 5.264734 13.556325 3.840253 21 C 6.021350 2.196512 1.319623 12.187665 3.601378 22 C 2.309339 6.495592 7.940829 7.767781 4.814542 23 C 7.381509 5.363377 5.456896 14.468211 4.325069 24 C 2.456619 6.692321 8.566944 5.386746 5.534375 25 C 6.387555 1.319986 1.353158 11.659593 4.129271 26 C 3.740780 7.885834 9.651155 4.826644 6.826381 27 C 2.828669 6.456261 8.513008 4.829998 5.574934 28 C 4.874029 8.728335 10.560932 3.505542 7.917665 29 C 4.211915 7.456911 9.528401 3.508449 6.863794 30 C 5.066707 8.540239 10.508257 2.591493 7.937993 31 C 6.466827 9.667218 11.640356 1.157089 9.257727 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921901 2.735604 4.161717 9.370471 2.157146 34 H 4.010936 3.305702 3.916771 11.028462 2.189815 35 H 2.789731 5.287380 7.162962 9.298819 2.822641 36 H 4.059117 5.511305 6.980789 11.047454 2.769218 37 H 3.259910 6.392848 7.979888 10.142290 3.499807 38 H 3.770640 1.950290 4.081802 9.653538 1.941776 39 H 5.273536 3.574488 4.984767 11.504369 2.711061 40 H 7.560411 6.030730 5.727845 15.020428 4.719814 41 H 7.576275 5.313142 5.863320 13.978919 4.712511 42 H 6.363931 3.225817 2.147385 12.788561 4.007217 43 H 3.351265 7.356614 8.685040 7.736102 5.834637 44 H 7.100958 2.100451 2.148387 11.829726 4.965673 45 H 4.100866 8.318300 9.928642 5.628261 7.126462 46 H 2.444741 5.689949 7.832308 5.650219 4.780705 47 H 5.840292 9.688354 11.446295 3.484483 8.901482 48 H 4.840821 7.570405 9.703654 3.489457 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576066 6.192786 4.752213 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517450 24 C 4.939407 5.530796 7.036633 5.330402 3.584172 25 C 5.646419 3.479898 4.221152 6.572851 6.157395 26 C 6.166609 6.682096 8.333413 6.593444 4.727561 27 C 5.211159 5.747892 7.034561 5.380241 4.114445 28 C 7.354622 7.797373 9.430518 7.667558 5.972631 29 C 6.571056 7.010601 8.300527 6.648680 5.498391 30 C 7.532646 7.944721 9.420313 7.695673 6.299093 31 C 8.911415 9.267254 10.721586 9.006368 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086878 2.874596 3.923982 6.397657 5.602759 43 H 4.950645 5.457028 7.195032 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353408 6.877759 8.607186 6.892697 4.856998 46 H 4.553379 5.128139 6.179806 4.627228 3.701628 47 H 8.295337 8.709886 10.418298 8.638861 6.870419 48 H 7.031988 7.427474 8.542420 6.982339 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729299 4.310796 6.798870 4.487940 4.987975 22 C 6.646708 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798466 1.474481 9.249585 9.165304 25 C 4.861952 4.345264 7.250924 5.529777 5.066680 26 C 9.112485 9.156482 2.509589 10.475904 10.518601 27 C 8.083729 7.567623 2.480818 9.389355 8.941243 28 C 10.302029 10.145721 3.778048 11.659431 11.522392 29 C 9.400981 8.732638 3.759061 10.690195 10.097031 30 C 10.435956 9.960617 4.269542 11.761416 11.335893 31 C 11.783966 11.180482 5.703928 13.095586 12.546957 32 H 2.732621 3.834486 4.309851 3.952148 4.793979 33 H 4.128557 4.489985 3.600778 5.458343 5.742156 34 H 2.888382 4.132012 4.740903 4.163709 5.122268 35 H 4.573336 3.848955 4.086573 5.597079 5.005703 36 H 3.398189 2.998779 5.344249 4.179509 3.846820 37 H 4.559790 4.625170 4.298079 5.519353 5.571654 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660732 4.801615 7.060739 4.346278 5.358930 43 H 7.565809 8.337007 2.207954 8.900172 9.581538 44 H 5.748219 4.895787 7.966437 6.310731 5.522876 45 H 9.241564 9.551486 2.739008 10.604807 10.885632 46 H 7.313449 6.601678 2.664370 8.576635 7.966106 47 H 11.237184 11.178212 4.653450 12.602206 12.552812 48 H 9.734367 8.808975 4.626269 10.970967 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868490 0.000000 23 C 5.043303 8.835298 0.000000 24 C 7.775673 2.538228 9.791868 0.000000 25 C 2.087989 7.680932 5.595090 7.925383 0.000000 26 C 8.844696 3.029944 11.092071 1.398755 9.069884 27 C 7.889253 3.766727 9.742781 1.398227 7.678727 28 C 9.864779 4.410949 12.192866 2.419302 9.875394 29 C 9.015264 4.948615 10.974845 2.418631 8.610426 30 C 9.945688 5.212614 12.144155 2.795255 9.669870 31 C 11.167832 6.623556 13.418106 4.229659 10.739286 32 H 4.940909 4.218814 4.815519 5.690457 6.035509 33 H 3.203848 3.832665 6.120534 4.605633 3.871772 34 H 2.648081 4.578733 5.108106 5.994947 4.136968 35 H 6.393205 4.854220 5.749663 4.886782 6.519109 36 H 6.153587 5.777892 4.341758 6.391553 6.577655 37 H 7.003247 4.628224 5.943320 5.360813 7.591878 38 H 3.702625 5.675474 5.133693 5.598720 3.171079 39 H 4.708110 7.286802 3.369636 7.427934 4.306944 40 H 4.986893 8.486821 2.159289 9.959135 6.266775 41 H 5.781234 9.433178 2.138943 9.846517 5.544530 42 H 1.080659 6.923244 5.139258 8.155122 3.146952 43 H 7.607687 1.079181 9.805854 2.942459 8.489471 44 H 3.132014 8.509061 6.182848 8.500628 1.080530 45 H 9.029458 2.734906 11.337361 2.159061 9.482308 46 H 7.255434 4.024910 8.833433 2.140989 6.933474 47 H 10.735287 5.073702 13.185213 3.402323 10.807151 48 H 9.313763 5.888652 11.124710 3.401640 8.674844 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709579 4.866132 6.793966 6.099965 6.965717 34 H 7.037267 6.422661 8.245258 7.725896 8.553200 35 H 6.208877 4.685959 7.148641 5.868590 7.006716 36 H 7.673289 6.362450 8.730100 7.598713 8.701643 37 H 6.500632 5.568163 7.600435 6.816542 7.742314 38 H 6.934371 5.214809 7.774876 6.282936 7.495171 39 H 8.815331 7.018252 9.696784 8.090656 9.378236 40 H 11.126211 10.208079 12.358853 11.536325 12.551057 41 H 11.224214 9.494973 12.156478 10.573950 11.864476 42 H 9.154317 8.433599 10.255839 9.616223 10.469772 43 H 2.921023 4.307782 4.254800 5.307924 5.290332 44 H 9.644640 8.103600 10.338573 8.912567 10.006145 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282756 3.277210 0.000000 34 H 9.915862 2.613037 1.778631 0.000000 35 H 8.253169 3.057151 4.231623 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540447 1.774279 37 H 9.057408 2.480725 4.851979 4.875152 1.772862 38 H 8.660199 4.038193 2.586020 3.467530 3.459954 39 H 10.528905 4.291892 4.529121 4.591822 3.529980 40 H 13.912169 4.480256 6.133128 4.639569 6.470638 41 H 13.013094 5.771304 6.598840 6.124998 5.566013 42 H 11.739075 4.899318 3.588777 2.548361 6.825078 43 H 6.630672 5.153877 4.677162 5.364090 5.908645 44 H 10.977131 6.968151 4.766739 5.188991 7.119655 45 H 4.581282 6.841829 5.931437 7.069506 6.667517 46 H 4.598915 5.560681 4.360218 5.905412 3.838069 47 H 2.670947 8.953421 7.691469 9.091735 8.164379 48 H 2.672875 8.037525 6.577179 8.241463 6.090494 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128708 4.680007 2.435972 0.000000 40 H 4.990796 6.172177 6.056493 4.945695 0.000000 41 H 4.505569 6.271616 4.790545 2.501493 4.290932 42 H 6.420796 7.176778 4.530114 5.371934 4.624068 43 H 6.813190 5.588188 6.670867 8.347797 9.325435 44 H 7.261055 8.340702 3.696198 4.694894 7.081780 45 H 7.979220 6.701731 7.471946 9.321988 11.165785 46 H 5.535888 4.965245 4.288120 5.996065 9.448522 47 H 9.713297 8.508977 8.810405 10.755609 13.263516 48 H 7.846769 7.236278 6.354742 8.060406 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477865 7.589887 0.000000 44 H 5.812864 4.161989 9.319743 0.000000 45 H 11.661207 9.215377 2.264159 10.139450 0.000000 46 H 8.474612 7.866811 4.773336 7.333068 4.286455 47 H 13.207979 11.078403 4.708017 11.277669 2.455118 48 H 10.516637 10.006951 6.327841 8.855453 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991371671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2414 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000180 -0.000000954 -0.000000689 2 9 0.000000113 -0.000000850 -0.000000222 3 9 -0.000000005 0.000000204 -0.000000072 4 8 -0.000000086 0.000000442 0.000000163 5 7 0.000000004 -0.000000404 0.000000884 6 7 0.000000053 -0.000000039 -0.000000422 7 7 -0.000000212 0.000000066 0.000001219 8 7 -0.000000163 -0.000000400 0.000001592 9 7 -0.000000058 0.000001057 0.000000019 10 6 0.000000007 -0.000000006 0.000000052 11 6 0.000000099 -0.000000152 -0.000000521 12 6 -0.000000006 -0.000000431 0.000000422 13 6 0.000000020 0.000000042 -0.000000016 14 6 0.000000074 0.000000324 -0.000000905 15 6 0.000000075 -0.000000335 -0.000000543 16 6 0.000000050 -0.000000383 -0.000000087 17 6 -0.000000086 0.000000518 0.000000060 18 6 0.000000128 -0.000000295 -0.000000454 19 6 0.000000047 -0.000000333 -0.000000158 20 6 -0.000000075 0.000000579 0.000000072 21 6 -0.000000053 -0.000000685 0.000001201 22 6 0.000000166 -0.000000808 -0.000000616 23 6 -0.000000008 0.000000156 -0.000000050 24 6 0.000000018 -0.000000019 -0.000000372 25 6 -0.000000168 0.000000029 0.000001621 26 6 0.000000107 -0.000000271 -0.000000450 27 6 -0.000000010 0.000000526 -0.000000179 28 6 0.000000066 0.000000028 -0.000000442 29 6 -0.000000010 0.000000790 -0.000000009 30 6 0.000000016 0.000000546 -0.000000173 31 6 -0.000000308 0.000000732 0.000000061 32 1 0.000000133 -0.000000464 -0.000000685 33 1 -0.000000014 -0.000000459 0.000000447 34 1 0.000000065 -0.000000834 0.000000279 35 1 0.000000023 0.000000650 -0.000000789 36 1 0.000000054 0.000000448 -0.000000933 37 1 0.000000131 0.000000217 -0.000001304 38 1 -0.000000124 0.000000484 0.000000540 39 1 -0.000000112 0.000000850 0.000000169 40 1 0.000000108 -0.000000666 -0.000000234 41 1 -0.000000124 0.000000953 0.000000139 42 1 -0.000000019 -0.000001065 0.000001108 43 1 0.000000207 -0.000001105 -0.000000634 44 1 -0.000000268 0.000000311 0.000001908 45 1 0.000000148 -0.000000679 -0.000000588 46 1 -0.000000070 0.000000703 -0.000000104 47 1 0.000000046 -0.000000202 -0.000000410 48 1 -0.000000159 0.000001184 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000046 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 42 46 DE= 5.91D-12 DEPred=-3.44D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 -1 0 Eigenvalues --- 0.00148 0.00283 0.00329 0.00464 0.00545 Eigenvalues --- 0.00889 0.00984 0.01172 0.01515 0.01592 Eigenvalues --- 0.01842 0.01901 0.01979 0.02107 0.02124 Eigenvalues --- 0.02173 0.02185 0.02201 0.02213 0.02228 Eigenvalues --- 0.02230 0.02235 0.02241 0.02267 0.02269 Eigenvalues --- 0.02286 0.02305 0.02313 0.02335 0.02498 Eigenvalues --- 0.02545 0.02619 0.02919 0.03904 0.04850 Eigenvalues --- 0.04897 0.04970 0.05498 0.05603 0.05684 Eigenvalues --- 0.05871 0.05935 0.06337 0.06537 0.06943 Eigenvalues --- 0.07818 0.08280 0.08422 0.09412 0.12446 Eigenvalues --- 0.14380 0.15183 0.15633 0.15922 0.15989 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16025 0.16079 0.16116 0.16689 0.17061 Eigenvalues --- 0.17906 0.19126 0.20421 0.22027 0.22251 Eigenvalues --- 0.22795 0.23109 0.23264 0.24060 0.24135 Eigenvalues --- 0.24327 0.24689 0.24813 0.24999 0.25052 Eigenvalues --- 0.25189 0.25767 0.26094 0.26893 0.27515 Eigenvalues --- 0.27884 0.28735 0.29262 0.30154 0.31520 Eigenvalues --- 0.32118 0.32704 0.33698 0.34566 0.34635 Eigenvalues --- 0.34746 0.34753 0.34944 0.35075 0.35238 Eigenvalues --- 0.35513 0.35526 0.35576 0.35624 0.35691 Eigenvalues --- 0.35697 0.35753 0.35772 0.35966 0.36177 Eigenvalues --- 0.36321 0.40573 0.42301 0.42450 0.42879 Eigenvalues --- 0.43275 0.44149 0.45145 0.46255 0.46518 Eigenvalues --- 0.47113 0.47136 0.47748 0.47947 0.48139 Eigenvalues --- 0.48734 0.49282 0.49785 0.50679 0.52255 Eigenvalues --- 0.52920 0.53360 0.55106 0.56302 0.61529 Eigenvalues --- 0.64071 0.66183 1.30003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.56229135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27109 0.72891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A25 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 -0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 -0.00000 0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 -0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09420 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 -0.00000 0.00000 -0.00000 3.13124 D5 -2.79978 -0.00000 -0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 0.00000 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3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 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=-8.448035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759737 2.566665 2 9 0 -3.543446 -1.055014 1.754648 3 9 0 -7.013406 -1.082256 -1.381410 4 8 0 -0.862330 0.244485 -1.287210 5 7 0 -2.099028 2.037832 0.691487 6 7 0 1.536902 -1.035412 0.247050 7 7 0 -1.809551 2.731374 -0.433514 8 7 0 -3.459857 3.749813 0.707988 9 7 0 8.612175 1.017424 -1.643660 10 6 0 -1.548992 -0.227374 -0.153783 11 6 0 -0.892898 -1.582424 0.254266 12 6 0 -1.400887 0.801087 0.990620 13 6 0 -3.031319 -0.457727 -0.478490 14 6 0 -0.803448 -2.536939 -0.940215 15 6 0 0.470511 -1.411104 0.874467 16 6 0 -3.957856 -0.859283 0.478596 17 6 0 -3.517292 -0.278523 -1.772414 18 6 0 2.641098 -0.991999 1.073310 19 6 0 -5.295856 -1.076204 0.211071 20 6 0 -4.853216 -0.484079 -2.093821 21 6 0 -3.086825 2.660104 1.352027 22 6 0 2.395867 -1.350542 2.367408 23 6 0 -5.720540 -0.879301 -1.091549 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652986 3.745242 -0.378279 26 6 0 5.119438 -0.637635 1.247370 27 6 0 3.985959 -0.089379 -0.805808 28 6 0 6.322553 -0.229860 0.699573 29 6 0 5.185192 0.320026 -1.363228 30 6 0 6.361201 0.252938 -0.611905 31 6 0 7.606802 0.676014 -1.183748 32 1 0 -1.543581 -2.021499 1.015018 33 1 0 -0.341150 1.025306 1.121047 34 1 0 -1.805791 0.414221 1.924124 35 1 0 -0.140024 -2.123277 -1.698989 36 1 0 -1.788609 -2.697626 -1.382199 37 1 0 -0.408844 -3.503373 -0.619123 38 1 0 -1.035538 1.201920 -1.363733 39 1 0 -2.814124 0.022696 -2.538476 40 1 0 -5.978577 -1.386719 0.991351 41 1 0 -5.223746 -0.343243 -3.101752 42 1 0 -3.491594 2.291179 2.283628 43 1 0 3.081602 -1.391250 3.199720 44 1 0 -2.680978 4.504531 -1.146551 45 1 0 5.108598 -1.019358 2.261949 46 1 0 3.068363 -0.041323 -1.378735 47 1 0 7.236038 -0.286070 1.280169 48 1 0 5.216745 0.693660 -2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098623 3.575242 6.179236 2.942916 0.000000 6 N 2.557510 5.299356 8.704128 3.122243 4.781457 7 N 5.972405 4.704379 6.520919 2.794752 1.352932 8 N 7.172570 4.918216 6.351550 4.797425 2.187009 9 N 9.349651 12.790724 15.768203 9.512662 11.010177 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691026 2.935883 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118978 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222281 9.962091 4.401700 5.638658 19 C 6.514866 2.335384 2.342224 4.862634 4.488622 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970956 3.764666 6.074124 4.212976 1.341372 22 C 1.717605 5.978148 10.132129 5.149387 5.873148 23 C 7.476086 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597608 11.121871 5.186148 6.576435 25 C 7.105458 5.327735 6.582117 4.035828 2.089622 26 C 4.709789 8.687756 12.422322 6.556201 7.718379 27 C 4.970124 8.011263 11.059076 4.883556 6.617702 28 C 6.082374 9.956506 13.524233 7.469596 8.721555 29 C 6.287467 9.370220 12.278947 6.048472 7.760964 30 C 6.764311 10.267101 13.463098 7.255034 8.744150 31 C 8.194884 11.660131 14.726883 8.480750 9.978686 32 H 2.772961 2.341069 6.045166 3.301370 4.109910 33 H 3.318798 3.870902 7.431225 2.584765 2.073611 34 H 3.408558 2.281847 6.347067 3.351357 2.059488 35 H 4.370562 4.965086 6.959021 2.509499 5.183329 36 H 4.781768 3.951890 5.468814 3.085941 5.178908 37 H 3.809012 4.631952 7.075531 3.833853 5.939644 38 H 5.231708 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873603 40 H 6.910532 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864600 3.388144 6.100470 4.883940 2.130337 43 H 2.453821 6.789150 11.090150 6.193768 6.699907 44 H 8.045482 6.330036 7.073704 4.634140 3.130760 45 H 4.441693 8.666977 12.657844 7.060156 7.985150 46 H 4.893056 7.386588 10.135365 3.942133 5.942275 47 H 6.784520 10.817287 14.517733 8.512138 9.637973 48 H 7.108815 9.843579 12.398715 6.192868 8.047533 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630825 12.598815 0.000000 10 C 3.215017 2.983341 4.495783 10.344977 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543476 2.433346 3.607523 10.356043 1.545744 13 C 4.661413 3.415421 4.392581 11.794263 1.534859 14 C 3.023477 5.387402 7.021134 10.088720 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502454 4.282520 4.641594 12.885328 2.569405 17 C 5.495088 3.710595 4.731087 12.199181 2.548880 18 C 1.379797 5.995190 7.735625 6.861010 4.432524 19 C 6.832974 5.202640 5.187317 14.186494 3.859096 20 C 6.827683 4.728600 5.264734 13.556324 3.840253 21 C 6.021350 2.196512 1.319623 12.187663 3.601378 22 C 2.309339 6.495593 7.940831 7.767781 4.814543 23 C 7.381509 5.363377 5.456896 14.468210 4.325069 24 C 2.456619 6.692320 8.566944 5.386746 5.534374 25 C 6.387554 1.319986 1.353158 11.659590 4.129271 26 C 3.740780 7.885840 9.651162 4.826643 6.826382 27 C 2.828669 6.456252 8.512999 4.829998 5.574931 28 C 4.874028 8.728339 10.560938 3.505542 7.917667 29 C 4.211915 7.456902 9.528392 3.508449 6.863792 30 C 5.066707 8.540237 10.508256 2.591493 7.937993 31 C 6.466827 9.667215 11.640354 1.157089 9.257726 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921901 2.735603 4.161717 9.370469 2.157146 34 H 4.010936 3.305702 3.916771 11.028461 2.189815 35 H 2.789731 5.287380 7.162962 9.298820 2.822641 36 H 4.059117 5.511304 6.980789 11.047455 2.769218 37 H 3.259910 6.392847 7.979888 10.142291 3.499807 38 H 3.770640 1.950290 4.081802 9.653536 1.941776 39 H 5.273535 3.574489 4.984767 11.504368 2.711061 40 H 7.560411 6.030730 5.727845 15.020427 4.719814 41 H 7.576274 5.313143 5.863320 13.978918 4.712511 42 H 6.363931 3.225817 2.147385 12.788559 4.007217 43 H 3.351265 7.356615 8.685041 7.736102 5.834637 44 H 7.100958 2.100451 2.148387 11.829722 4.965672 45 H 4.100865 8.318310 9.928656 5.628261 7.126465 46 H 2.444742 5.689933 7.832291 5.650219 4.780699 47 H 5.840291 9.688361 11.446306 3.484483 8.901484 48 H 4.840821 7.570391 9.703639 3.489456 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422628 5.905070 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900759 2.535537 3.615901 6.121882 5.427471 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517449 24 C 4.939407 5.530796 7.036633 5.330402 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166608 6.682101 8.333415 6.593440 4.727561 27 C 5.211160 5.747886 7.034559 5.380245 4.114445 28 C 7.354622 7.797377 9.430519 7.667555 5.972631 29 C 6.571056 7.010596 8.300525 6.648684 5.498392 30 C 7.532646 7.944720 9.420312 7.695674 6.299093 31 C 8.911415 9.267253 10.721585 9.006368 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089488 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026750 42 H 5.086878 2.874596 3.923982 6.397657 5.602759 43 H 4.950646 5.457029 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353407 6.877767 8.607188 6.892691 4.856997 46 H 4.553380 5.128128 6.179802 4.627236 3.701629 47 H 8.295336 8.709892 10.418300 8.638857 6.870418 48 H 7.031989 7.427465 8.542416 6.982345 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729298 4.310796 6.798871 4.487939 4.987975 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861952 4.345265 7.250924 5.529777 5.066680 26 C 9.112486 9.156482 2.509589 10.475906 10.518601 27 C 8.083727 7.567621 2.480818 9.389353 8.941241 28 C 10.302030 10.145721 3.778048 11.659432 11.522391 29 C 9.400979 8.732636 3.759061 10.690194 10.097029 30 C 10.435956 9.960616 4.269542 11.761415 11.335891 31 C 11.783965 11.180480 5.703928 13.095586 12.546956 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600779 5.458343 5.742156 34 H 2.888382 4.132013 4.740903 4.163709 5.122268 35 H 4.573336 3.848955 4.086572 5.597079 5.005702 36 H 3.398189 2.998778 5.344249 4.179509 3.846819 37 H 4.559790 4.625169 4.298078 5.519353 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660732 4.801615 7.060740 4.346277 5.358930 43 H 7.565810 8.337007 2.207954 8.900173 9.581538 44 H 5.748219 4.895787 7.966437 6.310731 5.522877 45 H 9.241567 9.551487 2.739008 10.604810 10.885633 46 H 7.313446 6.601674 2.664370 8.576632 7.966103 47 H 11.237186 11.178212 4.653450 12.602208 12.552812 48 H 9.734364 8.808972 4.626269 10.970964 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043303 8.835299 0.000000 24 C 7.775673 2.538228 9.791868 0.000000 25 C 2.087989 7.680933 5.595090 7.925382 0.000000 26 C 8.844703 3.029944 11.092072 1.398755 9.069891 27 C 7.889245 3.766726 9.742779 1.398227 7.678717 28 C 9.864785 4.410949 12.192866 2.419302 9.875399 29 C 9.015256 4.948614 10.974843 2.418631 8.610416 30 C 9.945686 5.212613 12.144154 2.795255 9.669868 31 C 11.167830 6.623555 13.418105 4.229659 10.739283 32 H 4.940909 4.218814 4.815519 5.690457 6.035509 33 H 3.203848 3.832666 6.120534 4.605633 3.871772 34 H 2.648081 4.578735 5.108106 5.994947 4.136968 35 H 6.393205 4.854220 5.749662 4.886781 6.519108 36 H 6.153586 5.777891 4.341757 6.391553 6.577655 37 H 7.003247 4.628223 5.943320 5.360813 7.591877 38 H 3.702625 5.675475 5.133693 5.598719 3.171079 39 H 4.708110 7.286802 3.369636 7.427933 4.306944 40 H 4.986892 8.486822 2.159289 9.959135 6.266775 41 H 5.781234 9.433178 2.138943 9.846516 5.544530 42 H 1.080659 6.923246 5.139257 8.155122 3.146952 43 H 7.607689 1.079181 9.805854 2.942459 8.489472 44 H 3.132014 8.509062 6.182848 8.500627 1.080530 45 H 9.029471 2.734907 11.337362 2.159061 9.482321 46 H 7.255419 4.024909 8.833430 2.140989 6.933457 47 H 10.735297 5.073702 13.185214 3.402323 10.807161 48 H 9.313750 5.888651 11.124707 3.401640 8.674828 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709584 4.866125 6.793970 6.099959 6.965716 34 H 7.037271 6.422656 8.245262 7.725891 8.553199 35 H 6.208873 4.685963 7.148639 5.868594 7.006717 36 H 7.673285 6.362454 8.730097 7.598716 8.701643 37 H 6.500627 5.568169 7.600432 6.816547 7.742315 38 H 6.934374 5.214803 7.774878 6.282931 7.495169 39 H 8.815331 7.018250 9.696784 8.090653 9.378234 40 H 11.126213 10.208078 12.358854 11.536324 12.551057 41 H 11.224214 9.494971 12.156477 10.573948 11.864475 42 H 9.154324 8.433592 10.255845 9.616216 10.469771 43 H 2.921023 4.307781 4.254800 5.307923 5.290332 44 H 9.644647 8.103590 10.338578 8.912556 10.006143 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282755 3.277210 0.000000 34 H 9.915861 2.613037 1.778631 0.000000 35 H 8.253170 3.057151 4.231623 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540447 1.774279 37 H 9.057409 2.480725 4.851980 4.875153 1.772862 38 H 8.660197 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291892 4.529121 4.591822 3.529979 40 H 13.912169 4.480256 6.133128 4.639569 6.470638 41 H 13.013092 5.771304 6.598840 6.124998 5.566012 42 H 11.739073 4.899318 3.588777 2.548361 6.825078 43 H 6.630671 5.153878 4.677163 5.364092 5.908645 44 H 10.977128 6.968151 4.766739 5.188991 7.119655 45 H 4.581282 6.841828 5.931447 7.069515 6.667511 46 H 4.598915 5.560682 4.360205 5.905402 3.838078 47 H 2.670947 8.953420 7.691476 9.091741 8.164374 48 H 2.672875 8.037527 6.577169 8.241455 6.090501 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990796 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790545 2.501493 4.290932 42 H 6.420796 7.176778 4.530114 5.371934 4.624068 43 H 6.813190 5.588187 6.670868 8.347797 9.325436 44 H 7.261055 8.340702 3.696198 4.694894 7.081780 45 H 7.979214 6.701722 7.471951 9.321989 11.165788 46 H 5.535895 4.965257 4.288109 5.996061 9.448520 47 H 9.713293 8.508970 8.810409 10.755609 13.263517 48 H 7.846775 7.236287 6.354734 8.060402 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477865 7.589889 0.000000 44 H 5.812864 4.161989 9.319744 0.000000 45 H 11.661207 9.215390 2.264161 10.139463 0.000000 46 H 8.474610 7.866797 4.773335 7.333050 4.286455 47 H 13.207979 11.078413 4.708018 11.277678 2.455119 48 H 10.516634 10.006939 6.327839 8.855436 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991732958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 6.21D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2619 188. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 -0.000000984 -0.000000681 2 9 0.000000123 -0.000000855 -0.000000224 3 9 -0.000000012 0.000000207 -0.000000072 4 8 -0.000000071 0.000000454 0.000000165 5 7 0.000000005 -0.000000437 0.000000893 6 7 0.000000070 -0.000000017 -0.000000397 7 7 -0.000000199 0.000000089 0.000001232 8 7 -0.000000124 -0.000000379 0.000001589 9 7 -0.000000130 0.000001029 0.000000053 10 6 0.000000012 -0.000000012 0.000000036 11 6 0.000000088 -0.000000133 -0.000000524 12 6 0.000000006 -0.000000442 0.000000415 13 6 0.000000010 0.000000031 0.000000007 14 6 0.000000072 0.000000313 -0.000000897 15 6 0.000000091 -0.000000328 -0.000000552 16 6 0.000000053 -0.000000383 -0.000000096 17 6 -0.000000088 0.000000522 0.000000057 18 6 0.000000120 -0.000000297 -0.000000458 19 6 0.000000046 -0.000000336 -0.000000161 20 6 -0.000000078 0.000000585 0.000000065 21 6 -0.000000063 -0.000000667 0.000001174 22 6 0.000000168 -0.000000795 -0.000000642 23 6 -0.000000007 0.000000153 -0.000000041 24 6 0.000000012 -0.000000023 -0.000000371 25 6 -0.000000222 0.000000027 0.000001619 26 6 0.000000063 -0.000000216 -0.000000441 27 6 -0.000000029 0.000000456 -0.000000164 28 6 0.000000034 0.000000038 -0.000000304 29 6 -0.000000115 0.000000730 -0.000000090 30 6 -0.000000051 0.000000518 -0.000000137 31 6 -0.000000040 0.000000826 -0.000000064 32 1 0.000000129 -0.000000461 -0.000000680 33 1 -0.000000014 -0.000000461 0.000000445 34 1 0.000000063 -0.000000837 0.000000277 35 1 0.000000026 0.000000653 -0.000000791 36 1 0.000000050 0.000000445 -0.000000938 37 1 0.000000132 0.000000211 -0.000001306 38 1 -0.000000126 0.000000475 0.000000554 39 1 -0.000000116 0.000000855 0.000000167 40 1 0.000000108 -0.000000668 -0.000000235 41 1 -0.000000125 0.000000959 0.000000138 42 1 -0.000000018 -0.000001070 0.000001112 43 1 0.000000205 -0.000001106 -0.000000635 44 1 -0.000000265 0.000000306 0.000001920 45 1 0.000000144 -0.000000623 -0.000000566 46 1 -0.000000050 0.000000651 -0.000000123 47 1 0.000000064 -0.000000142 -0.000000386 48 1 -0.000000135 0.000001139 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000038 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 47 DE= 2.73D-12 DEPred=-8.45D-12 R=-3.23D-01 Trust test=-3.23D-01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 -1 0 Eigenvalues --- 0.00113 0.00302 0.00328 0.00480 0.00537 Eigenvalues --- 0.00883 0.01004 0.01215 0.01509 0.01607 Eigenvalues --- 0.01839 0.01906 0.01983 0.02110 0.02124 Eigenvalues --- 0.02173 0.02186 0.02201 0.02213 0.02228 Eigenvalues --- 0.02231 0.02236 0.02241 0.02267 0.02279 Eigenvalues --- 0.02292 0.02308 0.02314 0.02334 0.02494 Eigenvalues --- 0.02545 0.02633 0.02929 0.03905 0.04857 Eigenvalues --- 0.04911 0.05047 0.05499 0.05604 0.05684 Eigenvalues --- 0.05737 0.05912 0.06114 0.06554 0.06698 Eigenvalues --- 0.07445 0.08289 0.08473 0.09422 0.12466 Eigenvalues --- 0.14424 0.15091 0.15698 0.15940 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16026 0.16084 0.16116 0.16709 0.17098 Eigenvalues --- 0.17923 0.19171 0.20467 0.22035 0.22244 Eigenvalues --- 0.22816 0.23049 0.23301 0.24104 0.24138 Eigenvalues --- 0.24373 0.24699 0.24831 0.25002 0.25062 Eigenvalues --- 0.25177 0.25777 0.26076 0.26897 0.27571 Eigenvalues --- 0.27820 0.28725 0.29102 0.29883 0.31538 Eigenvalues --- 0.32151 0.32750 0.33710 0.34564 0.34637 Eigenvalues --- 0.34741 0.34748 0.34948 0.35064 0.35236 Eigenvalues --- 0.35514 0.35526 0.35579 0.35628 0.35677 Eigenvalues --- 0.35697 0.35759 0.35773 0.35969 0.36174 Eigenvalues --- 0.36330 0.40659 0.42340 0.42446 0.42871 Eigenvalues --- 0.43263 0.44212 0.45153 0.46262 0.46399 Eigenvalues --- 0.47093 0.47117 0.47751 0.47988 0.48126 Eigenvalues --- 0.48697 0.49313 0.49767 0.50708 0.52345 Eigenvalues --- 0.52914 0.53358 0.55126 0.56312 0.61489 Eigenvalues --- 0.64055 0.66269 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.91706930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52917 0.47083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.616631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759738 2.566665 2 9 0 -3.543447 -1.055017 1.754647 3 9 0 -7.013406 -1.082255 -1.381411 4 8 0 -0.862330 0.244486 -1.287209 5 7 0 -2.099028 2.037831 0.691488 6 7 0 1.536902 -1.035412 0.247050 7 7 0 -1.809550 2.731374 -0.433512 8 7 0 -3.459855 3.749814 0.707990 9 7 0 8.612175 1.017423 -1.643661 10 6 0 -1.548992 -0.227374 -0.153783 11 6 0 -0.892898 -1.582424 0.254266 12 6 0 -1.400887 0.801086 0.990621 13 6 0 -3.031319 -0.457727 -0.478490 14 6 0 -0.803448 -2.536938 -0.940216 15 6 0 0.470511 -1.411105 0.874467 16 6 0 -3.957856 -0.859285 0.478595 17 6 0 -3.517293 -0.278522 -1.772414 18 6 0 2.641098 -0.991999 1.073310 19 6 0 -5.295856 -1.076205 0.211070 20 6 0 -4.853217 -0.484077 -2.093821 21 6 0 -3.086824 2.660104 1.352029 22 6 0 2.395866 -1.350542 2.367408 23 6 0 -5.720540 -0.879301 -1.091550 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652985 3.745243 -0.378277 26 6 0 5.119437 -0.637629 1.247372 27 6 0 3.985960 -0.089385 -0.805810 28 6 0 6.322552 -0.229854 0.699574 29 6 0 5.185193 0.320021 -1.363230 30 6 0 6.361201 0.252938 -0.611906 31 6 0 7.606802 0.676013 -1.183749 32 1 0 -1.543581 -2.021500 1.015018 33 1 0 -0.341151 1.025305 1.121048 34 1 0 -1.805792 0.414220 1.924125 35 1 0 -0.140024 -2.123277 -1.698990 36 1 0 -1.788609 -2.697625 -1.382200 37 1 0 -0.408844 -3.503373 -0.619124 38 1 0 -1.035538 1.201921 -1.363732 39 1 0 -2.814124 0.022699 -2.538476 40 1 0 -5.978577 -1.386721 0.991350 41 1 0 -5.223746 -0.343240 -3.101752 42 1 0 -3.491593 2.291180 2.283630 43 1 0 3.081602 -1.391251 3.199719 44 1 0 -2.680976 4.504532 -1.146548 45 1 0 5.108596 -1.019347 2.261953 46 1 0 3.068365 -0.041332 -1.378739 47 1 0 7.236036 -0.286060 1.280172 48 1 0 5.216746 0.693650 -2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629862 4.257932 6.293239 0.000000 5 N 5.098623 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299356 8.704128 3.122243 4.781457 7 N 5.972404 4.704380 6.520920 2.794752 1.352932 8 N 7.172569 4.918219 6.351552 4.797425 2.187009 9 N 9.349651 12.790725 15.768202 9.512662 11.010178 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691026 2.935884 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118977 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222282 9.962091 4.401699 5.638657 19 C 6.514866 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658704 21 C 5.970956 3.764669 6.074125 4.212976 1.341372 22 C 1.717605 5.978148 10.132129 5.149387 5.873147 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597608 11.121871 5.186148 6.576435 25 C 7.105457 5.327737 6.582119 4.035828 2.089622 26 C 4.709789 8.687755 12.422322 6.556200 7.718376 27 C 4.970124 8.011264 11.059076 4.883558 6.617706 28 C 6.082374 9.956506 13.524233 7.469595 8.721552 29 C 6.287467 9.370221 12.278947 6.048473 7.760967 30 C 6.764312 10.267101 13.463098 7.255034 8.744150 31 C 8.194885 11.660132 14.726882 8.480750 9.978687 32 H 2.772961 2.341068 6.045166 3.301370 4.109910 33 H 3.318798 3.870902 7.431225 2.584765 2.073611 34 H 3.408558 2.281847 6.347067 3.351357 2.059488 35 H 4.370562 4.965085 6.959020 2.509499 5.183329 36 H 4.781768 3.951889 5.468814 3.085941 5.178908 37 H 3.809012 4.631951 7.075531 3.833853 5.939644 38 H 5.231708 4.594308 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910532 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460955 42 H 5.864600 3.388148 6.100472 4.883940 2.130337 43 H 2.453821 6.789150 11.090150 6.193768 6.699907 44 H 8.045481 6.330038 7.073705 4.634140 3.130760 45 H 4.441693 8.666976 12.657843 7.060155 7.985145 46 H 4.893056 7.386590 10.135365 3.942135 5.942281 47 H 6.784520 10.817286 14.517733 8.512136 9.637969 48 H 7.108815 9.843581 12.398715 6.192869 8.047538 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630825 12.598815 0.000000 10 C 3.215017 2.983341 4.495784 10.344978 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559848 12 C 3.543477 2.433346 3.607524 10.356044 1.545744 13 C 4.661413 3.415422 4.392582 11.794263 1.534859 14 C 3.023478 5.387402 7.021135 10.088720 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502454 4.282521 4.641596 12.885328 2.569405 17 C 5.495088 3.710594 4.731088 12.199181 2.548880 18 C 1.379797 5.995189 7.735625 6.861010 4.432524 19 C 6.832974 5.202641 5.187320 14.186494 3.859096 20 C 6.827683 4.728599 5.264735 13.556324 3.840253 21 C 6.021350 2.196512 1.319623 12.187663 3.601378 22 C 2.309339 6.495593 7.940830 7.767781 4.814543 23 C 7.381509 5.363378 5.456898 14.468210 4.325069 24 C 2.456619 6.692319 8.566943 5.386746 5.534374 25 C 6.387554 1.319986 1.353158 11.659589 4.129271 26 C 3.740780 7.885836 9.651158 4.826643 6.826382 27 C 2.828669 6.456255 8.513002 4.829998 5.574933 28 C 4.874029 8.728336 10.560934 3.505542 7.917666 29 C 4.211915 7.456905 9.528394 3.508449 6.863793 30 C 5.066707 8.540237 10.508255 2.591493 7.937993 31 C 6.466827 9.667215 11.640353 1.157089 9.257726 32 H 3.324383 4.975820 6.088878 10.928998 2.141265 33 H 2.921901 2.735604 4.161717 9.370470 2.157146 34 H 4.010937 3.305702 3.916771 11.028462 2.189815 35 H 2.789731 5.287379 7.162962 9.298819 2.822641 36 H 4.059117 5.511304 6.980790 11.047455 2.769218 37 H 3.259910 6.392847 7.979889 10.142290 3.499807 38 H 3.770640 1.950290 4.081802 9.653536 1.941776 39 H 5.273535 3.574487 4.984767 11.504367 2.711061 40 H 7.560411 6.030731 5.727848 15.020427 4.719814 41 H 7.576274 5.313142 5.863321 13.978917 4.712511 42 H 6.363932 3.225817 2.147385 12.788560 4.007217 43 H 3.351265 7.356615 8.685041 7.736102 5.834637 44 H 7.100957 2.100451 2.148387 11.829721 4.965673 45 H 4.100865 8.318305 9.928648 5.628261 7.126463 46 H 2.444741 5.689939 7.832297 5.650219 4.780702 47 H 5.840292 9.688357 11.446299 3.484483 8.901483 48 H 4.840821 7.570397 9.703644 3.489456 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615903 6.121882 5.427471 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939407 5.530797 7.036633 5.330402 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166609 6.682099 8.333414 6.593442 4.727561 27 C 5.211159 5.747889 7.034559 5.380243 4.114445 28 C 7.354622 7.797376 9.430518 7.667557 5.972631 29 C 6.571056 7.010599 8.300526 6.648682 5.498391 30 C 7.532646 7.944720 9.420312 7.695674 6.299093 31 C 8.911415 9.267254 10.721585 9.006368 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168415 3.552923 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617355 5.715876 3.420722 5.387354 7.026750 42 H 5.086879 2.874596 3.923983 6.397658 5.602760 43 H 4.950645 5.457029 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000795 45 H 6.353408 6.877764 8.607187 6.892694 4.856997 46 H 4.553380 5.128133 6.179804 4.627233 3.701628 47 H 8.295337 8.709890 10.418299 8.638859 6.870419 48 H 7.031989 7.427469 8.542417 6.982342 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729301 4.310797 6.798870 4.487942 4.987976 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861954 4.345265 7.250923 5.529779 5.066681 26 C 9.112486 9.156482 2.509589 10.475905 10.518601 27 C 8.083728 7.567622 2.480818 9.389354 8.941242 28 C 10.302030 10.145720 3.778048 11.659432 11.522391 29 C 9.400980 8.732637 3.759061 10.690194 10.097029 30 C 10.435956 9.960616 4.269542 11.761415 11.335891 31 C 11.783965 11.180480 5.703928 13.095586 12.546956 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600778 5.458343 5.742156 34 H 2.888382 4.132012 4.740904 4.163709 5.122268 35 H 4.573335 3.848955 4.086573 5.597078 5.005702 36 H 3.398189 2.998779 5.344249 4.179508 3.846819 37 H 4.559789 4.625170 4.298079 5.519352 5.571654 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660734 4.801616 7.060739 4.346280 5.358931 43 H 7.565810 8.337007 2.207954 8.900173 9.581539 44 H 5.748221 4.895788 7.966436 6.310733 5.522877 45 H 9.241566 9.551486 2.739008 10.604809 10.885632 46 H 7.313447 6.601676 2.664370 8.576633 7.966104 47 H 11.237186 11.178212 4.653450 12.602207 12.552811 48 H 9.734365 8.808973 4.626269 10.970965 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043305 8.835299 0.000000 24 C 7.775673 2.538228 9.791868 0.000000 25 C 2.087989 7.680932 5.595092 7.925381 0.000000 26 C 8.844700 3.029944 11.092071 1.398755 9.069886 27 C 7.889248 3.766727 9.742780 1.398227 7.678720 28 C 9.864782 4.410949 12.192866 2.419302 9.875395 29 C 9.015259 4.948614 10.974843 2.418631 8.610419 30 C 9.945686 5.212613 12.144154 2.795255 9.669867 31 C 11.167829 6.623555 13.418105 4.229659 10.739282 32 H 4.940910 4.218814 4.815520 5.690457 6.035509 33 H 3.203848 3.832666 6.120534 4.605633 3.871772 34 H 2.648081 4.578735 5.108106 5.994948 4.136968 35 H 6.393206 4.854220 5.749662 4.886782 6.519108 36 H 6.153587 5.777891 4.341757 6.391553 6.577656 37 H 7.003247 4.628224 5.943320 5.360813 7.591878 38 H 3.702625 5.675475 5.133693 5.598719 3.171079 39 H 4.708110 7.286802 3.369636 7.427933 4.306943 40 H 4.986895 8.486822 2.159289 9.959135 6.266777 41 H 5.781234 9.433178 2.138943 9.846516 5.544530 42 H 1.080659 6.923246 5.139259 8.155122 3.146952 43 H 7.607688 1.079181 9.805855 2.942459 8.489471 44 H 3.132014 8.509061 6.182849 8.500626 1.080530 45 H 9.029465 2.734906 11.337362 2.159061 9.482314 46 H 7.255425 4.024910 8.833431 2.140989 6.933463 47 H 10.735292 5.073702 13.185214 3.402323 10.807155 48 H 9.313755 5.888651 11.124707 3.401640 8.674834 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511004 8.384840 33 H 5.709582 4.866128 6.793968 6.099963 6.965716 34 H 7.037270 6.422659 8.245261 7.725894 8.553200 35 H 6.208875 4.685961 7.148640 5.868592 7.006717 36 H 7.673287 6.362452 8.730099 7.598715 8.701643 37 H 6.500630 5.568166 7.600433 6.816545 7.742315 38 H 6.934373 5.214805 7.774877 6.282933 7.495170 39 H 8.815331 7.018250 9.696783 8.090654 9.378234 40 H 11.126212 10.208079 12.358853 11.536324 12.551057 41 H 11.224213 9.494971 12.156477 10.573948 11.864475 42 H 9.154320 8.433595 10.255842 9.616219 10.469771 43 H 2.921023 4.307782 4.254800 5.307924 5.290332 44 H 9.644642 8.103593 10.338574 8.912559 10.006142 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282756 3.277209 0.000000 34 H 9.915862 2.613037 1.778631 0.000000 35 H 8.253170 3.057151 4.231623 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540447 1.774279 37 H 9.057408 2.480725 4.851979 4.875153 1.772862 38 H 8.660197 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291893 4.529120 4.591822 3.529979 40 H 13.912169 4.480256 6.133129 4.639569 6.470637 41 H 13.013092 5.771305 6.598840 6.124997 5.566013 42 H 11.739073 4.899319 3.588777 2.548361 6.825078 43 H 6.630671 5.153878 4.677163 5.364092 5.908645 44 H 10.977127 6.968151 4.766739 5.188992 7.119654 45 H 4.581281 6.841829 5.931442 7.069512 6.667514 46 H 4.598915 5.560682 4.360212 5.905407 3.838074 47 H 2.670947 8.953421 7.691473 9.091739 8.164376 48 H 2.672875 8.037526 6.577174 8.241459 6.090498 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128708 4.680007 2.435971 0.000000 40 H 4.990795 6.172177 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790545 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371934 4.624071 43 H 6.813190 5.588187 6.670867 8.347797 9.325436 44 H 7.261055 8.340702 3.696197 4.694893 7.081783 45 H 7.979217 6.701726 7.471948 9.321988 11.165787 46 H 5.535892 4.965251 4.288114 5.996062 9.448521 47 H 9.713295 8.508973 8.810406 10.755609 13.263517 48 H 7.846772 7.236283 6.354737 8.060403 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477866 7.589889 0.000000 44 H 5.812864 4.161989 9.319743 0.000000 45 H 11.661207 9.215384 2.264160 10.139456 0.000000 46 H 8.474610 7.866803 4.773335 7.333056 4.286455 47 H 13.207978 11.078408 4.708018 11.277672 2.455119 48 H 10.516635 10.006944 6.327840 8.855441 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991148063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000000972 -0.000000662 2 9 0.000000129 -0.000000843 -0.000000214 3 9 -0.000000009 0.000000206 -0.000000068 4 8 -0.000000073 0.000000450 0.000000171 5 7 -0.000000055 -0.000000354 0.000000899 6 7 0.000000070 -0.000000022 -0.000000421 7 7 -0.000000142 0.000000090 0.000001177 8 7 -0.000000147 -0.000000452 0.000001619 9 7 -0.000000189 0.000001014 0.000000079 10 6 0.000000004 -0.000000016 0.000000014 11 6 0.000000082 -0.000000136 -0.000000539 12 6 0.000000001 -0.000000452 0.000000406 13 6 0.000000008 0.000000042 -0.000000001 14 6 0.000000072 0.000000322 -0.000000909 15 6 0.000000115 -0.000000324 -0.000000543 16 6 0.000000048 -0.000000374 -0.000000112 17 6 -0.000000075 0.000000514 0.000000072 18 6 0.000000089 -0.000000304 -0.000000479 19 6 0.000000049 -0.000000325 -0.000000154 20 6 -0.000000076 0.000000575 0.000000067 21 6 -0.000000085 -0.000000671 0.000001234 22 6 0.000000172 -0.000000807 -0.000000613 23 6 -0.000000015 0.000000153 -0.000000047 24 6 0.000000038 -0.000000021 -0.000000355 25 6 -0.000000196 0.000000002 0.000001620 26 6 0.000000030 -0.000000287 -0.000000452 27 6 -0.000000065 0.000000497 -0.000000125 28 6 0.000000029 -0.000000052 -0.000000220 29 6 -0.000000206 0.000000792 -0.000000126 30 6 -0.000000104 0.000000511 -0.000000117 31 6 0.000000170 0.000000892 -0.000000158 32 1 0.000000132 -0.000000472 -0.000000674 33 1 0.000000002 -0.000000457 0.000000450 34 1 0.000000060 -0.000000836 0.000000279 35 1 0.000000019 0.000000648 -0.000000780 36 1 0.000000056 0.000000447 -0.000000933 37 1 0.000000132 0.000000214 -0.000001303 38 1 -0.000000122 0.000000482 0.000000551 39 1 -0.000000116 0.000000843 0.000000169 40 1 0.000000105 -0.000000662 -0.000000234 41 1 -0.000000123 0.000000952 0.000000135 42 1 -0.000000010 -0.000001056 0.000001087 43 1 0.000000199 -0.000001105 -0.000000639 44 1 -0.000000263 0.000000312 0.000001904 45 1 0.000000156 -0.000000663 -0.000000599 46 1 -0.000000056 0.000000693 -0.000000112 47 1 0.000000102 -0.000000183 -0.000000398 48 1 -0.000000130 0.000001194 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000039 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 42 48 DE= 2.64D-11 DEPred=-3.62D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00146 0.00269 0.00330 0.00452 0.00542 Eigenvalues --- 0.00883 0.00982 0.01169 0.01514 0.01598 Eigenvalues --- 0.01843 0.01903 0.01979 0.02108 0.02124 Eigenvalues --- 0.02173 0.02186 0.02202 0.02213 0.02229 Eigenvalues --- 0.02230 0.02235 0.02241 0.02267 0.02272 Eigenvalues --- 0.02286 0.02305 0.02313 0.02336 0.02501 Eigenvalues --- 0.02545 0.02625 0.02920 0.03905 0.04850 Eigenvalues --- 0.04908 0.05010 0.05497 0.05603 0.05685 Eigenvalues --- 0.05885 0.05933 0.06284 0.06539 0.06862 Eigenvalues --- 0.07662 0.08294 0.08431 0.09403 0.12447 Eigenvalues --- 0.14382 0.15253 0.15637 0.15915 0.15989 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16027 0.16077 0.16118 0.16692 0.17039 Eigenvalues --- 0.17927 0.19151 0.20388 0.22031 0.22266 Eigenvalues --- 0.22783 0.23179 0.23257 0.24064 0.24141 Eigenvalues --- 0.24338 0.24679 0.24811 0.24995 0.25048 Eigenvalues --- 0.25198 0.25768 0.26112 0.26908 0.27512 Eigenvalues --- 0.27924 0.28732 0.29270 0.30187 0.31504 Eigenvalues --- 0.32122 0.32710 0.33734 0.34567 0.34637 Eigenvalues --- 0.34750 0.34753 0.34941 0.35072 0.35237 Eigenvalues --- 0.35512 0.35528 0.35574 0.35626 0.35693 Eigenvalues --- 0.35709 0.35756 0.35768 0.35968 0.36178 Eigenvalues --- 0.36322 0.40744 0.42343 0.42550 0.42914 Eigenvalues --- 0.43288 0.44175 0.45130 0.46252 0.46412 Eigenvalues --- 0.47113 0.47135 0.47741 0.47930 0.48128 Eigenvalues --- 0.48731 0.49304 0.49780 0.50685 0.52213 Eigenvalues --- 0.52919 0.53368 0.55138 0.56305 0.61504 Eigenvalues --- 0.63992 0.66219 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.46519984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54437 0.45563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 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3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.021332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759739 2.566665 2 9 0 -3.543447 -1.055014 1.754648 3 9 0 -7.013407 -1.082254 -1.381410 4 8 0 -0.862330 0.244485 -1.287210 5 7 0 -2.099027 2.037831 0.691488 6 7 0 1.536902 -1.035412 0.247050 7 7 0 -1.809550 2.731374 -0.433513 8 7 0 -3.459857 3.749812 0.707988 9 7 0 8.612174 1.017426 -1.643660 10 6 0 -1.548992 -0.227374 -0.153783 11 6 0 -0.892898 -1.582424 0.254266 12 6 0 -1.400886 0.801086 0.990620 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803448 -2.536939 -0.940215 15 6 0 0.470511 -1.411105 0.874467 16 6 0 -3.957856 -0.859283 0.478596 17 6 0 -3.517292 -0.278523 -1.772414 18 6 0 2.641098 -0.992000 1.073310 19 6 0 -5.295856 -1.076203 0.211071 20 6 0 -4.853216 -0.484078 -2.093821 21 6 0 -3.086824 2.660103 1.352027 22 6 0 2.395867 -1.350544 2.367408 23 6 0 -5.720540 -0.879300 -1.091549 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652986 3.745242 -0.378279 26 6 0 5.119437 -0.637632 1.247371 27 6 0 3.985959 -0.089382 -0.805809 28 6 0 6.322553 -0.229857 0.699574 29 6 0 5.185192 0.320024 -1.363229 30 6 0 6.361201 0.252939 -0.611905 31 6 0 7.606802 0.676015 -1.183748 32 1 0 -1.543582 -2.021500 1.015018 33 1 0 -0.341150 1.025305 1.121047 34 1 0 -1.805790 0.414221 1.924125 35 1 0 -0.140024 -2.123277 -1.698990 36 1 0 -1.788610 -2.697625 -1.382199 37 1 0 -0.408845 -3.503374 -0.619123 38 1 0 -1.035538 1.201920 -1.363733 39 1 0 -2.814123 0.022696 -2.538476 40 1 0 -5.978577 -1.386717 0.991351 41 1 0 -5.223746 -0.343242 -3.101752 42 1 0 -3.491594 2.291178 2.283628 43 1 0 3.081602 -1.391253 3.199719 44 1 0 -2.680977 4.504531 -1.146550 45 1 0 5.108597 -1.019353 2.261951 46 1 0 3.068364 -0.041327 -1.378737 47 1 0 7.236037 -0.286065 1.280170 48 1 0 5.216745 0.693656 -2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098624 3.575241 6.179236 2.942916 0.000000 6 N 2.557510 5.299356 8.704128 3.122243 4.781457 7 N 5.972405 4.704379 6.520919 2.794752 1.352932 8 N 7.172571 4.918215 6.351548 4.797424 2.187009 9 N 9.349651 12.790724 15.768202 9.512661 11.010176 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691027 2.935883 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448744 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401700 5.638657 19 C 6.514867 2.335384 2.342224 4.862634 4.488622 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970957 3.764665 6.074122 4.212975 1.341372 22 C 1.717605 5.978148 10.132129 5.149388 5.873148 23 C 7.476087 3.587680 1.340416 4.990328 4.980384 24 C 3.983939 7.597608 11.121871 5.186148 6.576435 25 C 7.105459 5.327734 6.582117 4.035828 2.089622 26 C 4.709789 8.687755 12.422321 6.556201 7.718377 27 C 4.970124 8.011263 11.059076 4.883557 6.617703 28 C 6.082374 9.956506 13.524233 7.469595 8.721553 29 C 6.287467 9.370220 12.278946 6.048472 7.760965 30 C 6.764312 10.267101 13.463098 7.255033 8.744149 31 C 8.194885 11.660131 14.726882 8.480750 9.978685 32 H 2.772961 2.341070 6.045166 3.301370 4.109910 33 H 3.318799 3.870902 7.431225 2.584765 2.073611 34 H 3.408559 2.281847 6.347067 3.351357 2.059488 35 H 4.370562 4.965086 6.959021 2.509499 5.183329 36 H 4.781768 3.951890 5.468814 3.085941 5.178908 37 H 3.809012 4.631952 7.075531 3.833853 5.939644 38 H 5.231709 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183470 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864601 3.388143 6.100468 4.883939 2.130337 43 H 2.453821 6.789150 11.090150 6.193769 6.699908 44 H 8.045483 6.330035 7.073703 4.634140 3.130760 45 H 4.441693 8.666977 12.657843 7.060156 7.985147 46 H 4.893056 7.386589 10.135365 3.942134 5.942277 47 H 6.784520 10.817286 14.517733 8.512137 9.637970 48 H 7.108815 9.843580 12.398714 6.192868 8.047534 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630823 12.598814 0.000000 10 C 3.215016 2.983341 4.495783 10.344977 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356043 1.545744 13 C 4.661413 3.415421 4.392580 11.794263 1.534859 14 C 3.023478 5.387403 7.021134 10.088721 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502454 4.282520 4.641593 12.885328 2.569405 17 C 5.495088 3.710595 4.731086 12.199181 2.548880 18 C 1.379797 5.995190 7.735626 6.861010 4.432524 19 C 6.832974 5.202640 5.187316 14.186494 3.859096 20 C 6.827683 4.728600 5.264733 13.556323 3.840253 21 C 6.021350 2.196512 1.319623 12.187662 3.601378 22 C 2.309339 6.495594 7.940832 7.767781 4.814543 23 C 7.381509 5.363377 5.456895 14.468209 4.325069 24 C 2.456619 6.692319 8.566944 5.386746 5.534374 25 C 6.387554 1.319986 1.353158 11.659588 4.129271 26 C 3.740780 7.885837 9.651160 4.826644 6.826382 27 C 2.828669 6.456252 8.513000 4.829998 5.574932 28 C 4.874028 8.728337 10.560936 3.505542 7.917666 29 C 4.211915 7.456902 9.528392 3.508449 6.863791 30 C 5.066707 8.540236 10.508255 2.591494 7.937992 31 C 6.466827 9.667214 11.640353 1.157089 9.257726 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921901 2.735603 4.161717 9.370468 2.157146 34 H 4.010935 3.305702 3.916771 11.028460 2.189815 35 H 2.789731 5.287380 7.162961 9.298820 2.822641 36 H 4.059117 5.511304 6.980788 11.047456 2.769218 37 H 3.259911 6.392848 7.979888 10.142292 3.499807 38 H 3.770639 1.950290 4.081801 9.653535 1.941776 39 H 5.273535 3.574489 4.984767 11.504367 2.711061 40 H 7.560412 6.030730 5.727843 15.020427 4.719814 41 H 7.576274 5.313143 5.863319 13.978917 4.712511 42 H 6.363931 3.225817 2.147385 12.788559 4.007216 43 H 3.351265 7.356616 8.685043 7.736102 5.834637 44 H 7.100957 2.100451 2.148387 11.829721 4.965672 45 H 4.100865 8.318307 9.928653 5.628261 7.126464 46 H 2.444742 5.689935 7.832293 5.650220 4.780700 47 H 5.840292 9.688358 11.446302 3.484483 8.901483 48 H 4.840821 7.570392 9.703640 3.489457 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563009 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900758 2.535537 3.615901 6.121881 5.427471 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939407 5.530796 7.036633 5.330402 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166608 6.682099 8.333414 6.593441 4.727561 27 C 5.211159 5.747886 7.034559 5.380244 4.114445 28 C 7.354622 7.797375 9.430518 7.667557 5.972631 29 C 6.571056 7.010596 8.300525 6.648683 5.498391 30 C 7.532646 7.944719 9.420312 7.695674 6.299093 31 C 8.911415 9.267252 10.721584 9.006369 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086878 2.874596 3.923981 6.397657 5.602760 43 H 4.950645 5.457030 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353407 6.877765 8.607187 6.892693 4.856997 46 H 4.553380 5.128129 6.179803 4.627235 3.701629 47 H 8.295337 8.709890 10.418299 8.638858 6.870419 48 H 7.031989 7.427466 8.542416 6.982344 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310796 6.798871 4.487938 4.987974 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861951 4.345264 7.250924 5.529776 5.066680 26 C 9.112486 9.156482 2.509589 10.475905 10.518601 27 C 8.083727 7.567621 2.480818 9.389353 8.941241 28 C 10.302030 10.145720 3.778048 11.659432 11.522391 29 C 9.400979 8.732636 3.759061 10.690194 10.097029 30 C 10.435956 9.960616 4.269542 11.761415 11.335891 31 C 11.783965 11.180480 5.703928 13.095585 12.546956 32 H 2.732621 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600778 5.458343 5.742156 34 H 2.888383 4.132013 4.740903 4.163709 5.122268 35 H 4.573336 3.848954 4.086573 5.597079 5.005701 36 H 3.398190 2.998778 5.344249 4.179509 3.846818 37 H 4.559790 4.625169 4.298079 5.519353 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660730 4.801614 7.060740 4.346276 5.358929 43 H 7.565810 8.337007 2.207954 8.900173 9.581538 44 H 5.748219 4.895787 7.966437 6.310730 5.522876 45 H 9.241566 9.551486 2.739008 10.604809 10.885632 46 H 7.313446 6.601675 2.664370 8.576632 7.966103 47 H 11.237186 11.178212 4.653450 12.602207 12.552811 48 H 9.734364 8.808972 4.626269 10.970964 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043302 8.835299 0.000000 24 C 7.775673 2.538227 9.791868 0.000000 25 C 2.087989 7.680933 5.595090 7.925382 0.000000 26 C 8.844701 3.029944 11.092071 1.398755 9.069889 27 C 7.889246 3.766726 9.742779 1.398227 7.678718 28 C 9.864783 4.410949 12.192866 2.419302 9.875397 29 C 9.015256 4.948614 10.974843 2.418631 8.610417 30 C 9.945685 5.212613 12.144154 2.795255 9.669867 31 C 11.167829 6.623556 13.418105 4.229659 10.739282 32 H 4.940909 4.218814 4.815519 5.690457 6.035508 33 H 3.203849 3.832667 6.120534 4.605632 3.871772 34 H 2.648081 4.578735 5.108106 5.994946 4.136968 35 H 6.393205 4.854220 5.749662 4.886782 6.519108 36 H 6.153586 5.777891 4.341758 6.391553 6.577655 37 H 7.003246 4.628223 5.943320 5.360814 7.591877 38 H 3.702624 5.675475 5.133693 5.598719 3.171079 39 H 4.708110 7.286802 3.369636 7.427933 4.306944 40 H 4.986891 8.486822 2.159289 9.959135 6.266774 41 H 5.781234 9.433178 2.138943 9.846516 5.544530 42 H 1.080659 6.923247 5.139256 8.155122 3.146952 43 H 7.607690 1.079181 9.805855 2.942459 8.489473 44 H 3.132014 8.509063 6.182847 8.500627 1.080530 45 H 9.029468 2.734906 11.337362 2.159061 9.482317 46 H 7.255421 4.024909 8.833430 2.140989 6.933459 47 H 10.735294 5.073702 13.185214 3.402323 10.807158 48 H 9.313751 5.888651 11.124707 3.401640 8.674830 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709582 4.866125 6.793968 6.099959 6.965715 34 H 7.037269 6.422656 8.245260 7.725891 8.553198 35 H 6.208874 4.685963 7.148640 5.868594 7.006717 36 H 7.673286 6.362453 8.730098 7.598716 8.701643 37 H 6.500629 5.568168 7.600433 6.816547 7.742316 38 H 6.934373 5.214803 7.774877 6.282931 7.495169 39 H 8.815331 7.018249 9.696783 8.090653 9.378234 40 H 11.126212 10.208078 12.358854 11.536324 12.551057 41 H 11.224213 9.494971 12.156477 10.573948 11.864474 42 H 9.154322 8.433593 10.255843 9.616217 10.469771 43 H 2.921023 4.307782 4.254800 5.307923 5.290332 44 H 9.644644 8.103591 10.338576 8.912557 10.006142 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282754 3.277210 0.000000 34 H 9.915860 2.613037 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057410 2.480725 4.851980 4.875153 1.772862 38 H 8.660196 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291892 4.529121 4.591823 3.529978 40 H 13.912169 4.480256 6.133128 4.639569 6.470638 41 H 13.013092 5.771304 6.598840 6.124998 5.566012 42 H 11.739073 4.899318 3.588778 2.548361 6.825077 43 H 6.630671 5.153878 4.677164 5.364092 5.908645 44 H 10.977127 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841828 5.931444 7.069513 6.667513 46 H 4.598915 5.560682 4.360207 5.905403 3.838076 47 H 2.670947 8.953421 7.691474 9.091739 8.164376 48 H 2.672875 8.037526 6.577170 8.241456 6.090500 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680005 2.435972 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790545 2.501493 4.290932 42 H 6.420795 7.176778 4.530114 5.371933 4.624066 43 H 6.813190 5.588187 6.670868 8.347797 9.325437 44 H 7.261054 8.340701 3.696198 4.694894 7.081779 45 H 7.979216 6.701724 7.471950 9.321988 11.165788 46 H 5.535894 4.965255 4.288111 5.996061 9.448520 47 H 9.713294 8.508972 8.810407 10.755609 13.263517 48 H 7.846774 7.236286 6.354734 8.060402 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477865 7.589890 0.000000 44 H 5.812864 4.161989 9.319745 0.000000 45 H 11.661206 9.215388 2.264161 10.139460 0.000000 46 H 8.474610 7.866800 4.773335 7.333052 4.286455 47 H 13.207978 11.078410 4.708018 11.277675 2.455119 48 H 10.516634 10.006940 6.327840 8.855437 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991887138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2490 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 -0.000000936 -0.000000684 2 9 0.000000126 -0.000000921 -0.000000232 3 9 -0.000000022 0.000000185 -0.000000090 4 8 -0.000000062 0.000000483 0.000000182 5 7 -0.000000181 -0.000000387 0.000000901 6 7 0.000000008 -0.000000089 -0.000000474 7 7 -0.000000218 -0.000000001 0.000001094 8 7 -0.000000026 -0.000000393 0.000001768 9 7 0.000000019 0.000001008 -0.000000038 10 6 -0.000000007 -0.000000026 -0.000000015 11 6 0.000000083 -0.000000152 -0.000000539 12 6 -0.000000013 -0.000000487 0.000000416 13 6 -0.000000039 0.000000029 0.000000005 14 6 0.000000075 0.000000327 -0.000000914 15 6 0.000000109 -0.000000326 -0.000000539 16 6 0.000000092 -0.000000355 -0.000000151 17 6 -0.000000064 0.000000583 0.000000127 18 6 0.000000071 -0.000000295 -0.000000433 19 6 0.000000077 -0.000000417 -0.000000153 20 6 -0.000000061 0.000000651 0.000000062 21 6 -0.000000062 -0.000000657 0.000001219 22 6 0.000000132 -0.000000793 -0.000000535 23 6 -0.000000022 0.000000145 -0.000000032 24 6 0.000000058 0.000000003 -0.000000354 25 6 -0.000000163 0.000000051 0.000001608 26 6 0.000000200 -0.000000108 -0.000000387 27 6 0.000000052 0.000000451 -0.000000318 28 6 0.000000044 0.000000222 -0.000000610 29 6 0.000000237 0.000000647 0.000000042 30 6 0.000000091 0.000000559 -0.000000211 31 6 -0.000000676 0.000000651 0.000000243 32 1 0.000000140 -0.000000469 -0.000000677 33 1 0.000000001 -0.000000457 0.000000460 34 1 0.000000055 -0.000000834 0.000000266 35 1 0.000000013 0.000000650 -0.000000776 36 1 0.000000066 0.000000445 -0.000000929 37 1 0.000000136 0.000000216 -0.000001308 38 1 -0.000000120 0.000000465 0.000000554 39 1 -0.000000130 0.000000886 0.000000183 40 1 0.000000107 -0.000000701 -0.000000243 41 1 -0.000000134 0.000000983 0.000000137 42 1 0.000000013 -0.000001037 0.000001057 43 1 0.000000207 -0.000001096 -0.000000634 44 1 -0.000000256 0.000000327 0.000001905 45 1 0.000000117 -0.000000593 -0.000000546 46 1 -0.000000084 0.000000619 -0.000000133 47 1 -0.000000019 -0.000000128 -0.000000386 48 1 -0.000000169 0.000001071 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000150 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 42 49 DE= 1.59D-11 DEPred=-2.02D-12 R=-7.87D+00 Trust test=-7.87D+00 RLast= 7.41D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00017 0.00324 0.00362 0.00489 0.00576 Eigenvalues --- 0.00953 0.01102 0.01374 0.01532 0.01751 Eigenvalues --- 0.01840 0.01913 0.02001 0.02100 0.02124 Eigenvalues --- 0.02174 0.02187 0.02201 0.02216 0.02223 Eigenvalues --- 0.02231 0.02237 0.02240 0.02266 0.02275 Eigenvalues --- 0.02302 0.02312 0.02328 0.02412 0.02534 Eigenvalues --- 0.02554 0.02649 0.03036 0.03923 0.04619 Eigenvalues --- 0.04938 0.05102 0.05500 0.05607 0.05690 Eigenvalues --- 0.05927 0.05956 0.06404 0.06574 0.06705 Eigenvalues --- 0.07742 0.08389 0.08571 0.09434 0.12508 Eigenvalues --- 0.14458 0.15265 0.15594 0.15955 0.15994 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16030 0.16091 0.16120 0.16754 0.17159 Eigenvalues --- 0.17993 0.19220 0.20991 0.22061 0.22279 Eigenvalues --- 0.22840 0.23178 0.23339 0.24098 0.24160 Eigenvalues --- 0.24640 0.24819 0.25006 0.25052 0.25114 Eigenvalues --- 0.25216 0.25797 0.26155 0.26951 0.27821 Eigenvalues --- 0.27953 0.28696 0.29079 0.29792 0.31592 Eigenvalues --- 0.32190 0.32824 0.33855 0.34558 0.34622 Eigenvalues --- 0.34721 0.34753 0.34945 0.35058 0.35268 Eigenvalues --- 0.35513 0.35529 0.35581 0.35630 0.35667 Eigenvalues --- 0.35715 0.35778 0.35806 0.35979 0.36180 Eigenvalues --- 0.36397 0.40549 0.42445 0.42596 0.43021 Eigenvalues --- 0.43303 0.44430 0.45136 0.46301 0.46483 Eigenvalues --- 0.46946 0.47143 0.47790 0.48081 0.48139 Eigenvalues --- 0.48777 0.49370 0.49922 0.50921 0.52555 Eigenvalues --- 0.52931 0.53425 0.55208 0.56335 0.61473 Eigenvalues --- 0.63912 0.66468 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.10057173D-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: 0.24016 0.75984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A26 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 -0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 0.00000 -0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79978 0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 -0.00000 0.00000 -0.00000 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3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 -0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 -0.00000 -0.00000 0.00000 0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 -0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 0.00000 -0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 -0.00000 -0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 0.00000 -0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 0.00000 -0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 -0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 -0.00000 -0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 0.00000 -0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 -0.00000 -0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 0.00000 -0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.287832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759734 2.566666 2 9 0 -3.543447 -1.055020 1.754646 3 9 0 -7.013405 -1.082261 -1.381414 4 8 0 -0.862331 0.244488 -1.287208 5 7 0 -2.099030 2.037832 0.691490 6 7 0 1.536902 -1.035410 0.247050 7 7 0 -1.809554 2.731374 -0.433511 8 7 0 -3.459857 3.749816 0.707993 9 7 0 8.612177 1.017414 -1.643664 10 6 0 -1.548993 -0.227372 -0.153783 11 6 0 -0.892897 -1.582422 0.254266 12 6 0 -1.400890 0.801087 0.990622 13 6 0 -3.031320 -0.457727 -0.478491 14 6 0 -0.803447 -2.536936 -0.940215 15 6 0 0.470511 -1.411102 0.874467 16 6 0 -3.957856 -0.859287 0.478594 17 6 0 -3.517292 -0.278521 -1.772414 18 6 0 2.641099 -0.991997 1.073310 19 6 0 -5.295855 -1.076210 0.211067 20 6 0 -4.853216 -0.484078 -2.093823 21 6 0 -3.086825 2.660106 1.352032 22 6 0 2.395867 -1.350539 2.367408 23 6 0 -5.720539 -0.879304 -1.091553 24 6 0 3.935184 -0.570502 0.506053 25 6 0 -2.652988 3.745244 -0.378275 26 6 0 5.119437 -0.637629 1.247372 27 6 0 3.985961 -0.089385 -0.805810 28 6 0 6.322553 -0.229857 0.699573 29 6 0 5.185194 0.320019 -1.363231 30 6 0 6.361203 0.252934 -0.611907 31 6 0 7.606804 0.676007 -1.183751 32 1 0 -1.543581 -2.021498 1.015018 33 1 0 -0.341153 1.025306 1.121050 34 1 0 -1.805794 0.414221 1.924125 35 1 0 -0.140023 -2.123274 -1.698989 36 1 0 -1.788608 -2.697624 -1.382199 37 1 0 -0.408842 -3.503371 -0.619123 38 1 0 -1.035540 1.201923 -1.363731 39 1 0 -2.814124 0.022701 -2.538476 40 1 0 -5.978577 -1.386728 0.991346 41 1 0 -5.223745 -0.343240 -3.101753 42 1 0 -3.491592 2.291182 2.283633 43 1 0 3.081602 -1.391248 3.199720 44 1 0 -2.680980 4.504533 -1.146546 45 1 0 5.108596 -1.019347 2.261953 46 1 0 3.068365 -0.041331 -1.378739 47 1 0 7.236038 -0.286063 1.280171 48 1 0 5.216748 0.693647 -2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629862 4.257932 6.293239 0.000000 5 N 5.098622 3.575245 6.179239 2.942916 0.000000 6 N 2.557510 5.299356 8.704128 3.122243 4.781458 7 N 5.972403 4.704381 6.520920 2.794751 1.352932 8 N 7.172568 4.918223 6.351559 4.797426 2.187009 9 N 9.349651 12.790727 15.768203 9.512664 11.010184 10 C 3.871291 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355016 2.390539 3.840854 12 C 3.691025 2.935885 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118975 6.393303 2.803604 5.026878 15 C 1.748576 4.124727 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448747 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401699 5.638659 19 C 6.514866 2.335384 2.342224 4.862635 4.488625 20 C 7.391055 4.105140 2.351971 4.136255 4.658705 21 C 5.970955 3.764674 6.074131 4.212977 1.341372 22 C 1.717605 5.978148 10.132129 5.149387 5.873147 23 C 7.476087 3.587680 1.340416 4.990329 4.980386 24 C 3.983940 7.597609 11.121871 5.186149 6.576438 25 C 7.105456 5.327740 6.582122 4.035828 2.089622 26 C 4.709789 8.687756 12.422322 6.556201 7.718379 27 C 4.970125 8.011265 11.059076 4.883559 6.617709 28 C 6.082374 9.956507 13.524233 7.469596 8.721557 29 C 6.287467 9.370222 12.278947 6.048474 7.760972 30 C 6.764312 10.267103 13.463098 7.255035 8.744155 31 C 8.194885 11.660134 14.726883 8.480752 9.978693 32 H 2.772961 2.341067 6.045166 3.301370 4.109910 33 H 3.318796 3.870903 7.431225 2.584765 2.073611 34 H 3.408558 2.281848 6.347067 3.351357 2.059488 35 H 4.370562 4.965084 6.959019 2.509500 5.183330 36 H 4.781768 3.951886 5.468812 3.085942 5.178908 37 H 3.809013 4.631948 7.075529 3.833854 5.939644 38 H 5.231707 4.594308 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873601 40 H 6.910532 2.573424 2.606446 5.833408 5.183474 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864598 3.388154 6.100480 4.883941 2.130337 43 H 2.453821 6.789151 11.090150 6.193768 6.699907 44 H 8.045480 6.330040 7.073708 4.634140 3.130760 45 H 4.441693 8.666977 12.657843 7.060155 7.985147 46 H 4.893056 7.386591 10.135365 3.942136 5.942284 47 H 6.784520 10.817288 14.517733 8.512137 9.637973 48 H 7.108816 9.843583 12.398715 6.192871 8.047543 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630833 12.598822 0.000000 10 C 3.215017 2.983341 4.495785 10.344980 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543478 2.433346 3.607524 10.356050 1.545744 13 C 4.661413 3.415421 4.392585 11.794265 1.534859 14 C 3.023477 5.387402 7.021137 10.088718 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282521 4.641601 12.885330 2.569405 17 C 5.495088 3.710593 4.731091 12.199183 2.548880 18 C 1.379797 5.995191 7.735625 6.861010 4.432524 19 C 6.832974 5.202641 5.187326 14.186496 3.859096 20 C 6.827683 4.728598 5.264739 13.556324 3.840253 21 C 6.021351 2.196512 1.319623 12.187669 3.601380 22 C 2.309339 6.495593 7.940830 7.767781 4.814543 23 C 7.381509 5.363377 5.456904 14.468211 4.325070 24 C 2.456619 6.692323 8.566945 5.386746 5.534375 25 C 6.387555 1.319986 1.353158 11.659597 4.129272 26 C 3.740780 7.885840 9.651160 4.826644 6.826383 27 C 2.828669 6.456259 8.513005 4.829998 5.574934 28 C 4.874029 8.728342 10.560938 3.505542 7.917668 29 C 4.211915 7.456911 9.528399 3.508449 6.863794 30 C 5.066707 8.540244 10.508260 2.591493 7.937995 31 C 6.466827 9.667223 11.640360 1.157089 9.257728 32 H 3.324383 4.975819 6.088879 10.928998 2.141265 33 H 2.921903 2.735605 4.161716 9.370477 2.157146 34 H 4.010938 3.305702 3.916771 11.028468 2.189815 35 H 2.789731 5.287379 7.162964 9.298817 2.822641 36 H 4.059116 5.511304 6.980792 11.047453 2.769218 37 H 3.259909 6.392847 7.979890 10.142287 3.499807 38 H 3.770641 1.950289 4.081802 9.653541 1.941776 39 H 5.273535 3.574485 4.984769 11.504369 2.711061 40 H 7.560411 6.030732 5.727855 15.020429 4.719814 41 H 7.576274 5.313141 5.863325 13.978918 4.712511 42 H 6.363932 3.225817 2.147385 12.788565 4.007219 43 H 3.351265 7.356616 8.685040 7.736102 5.834637 44 H 7.100958 2.100451 2.148387 11.829730 4.965673 45 H 4.100865 8.318308 9.928650 5.628261 7.126464 46 H 2.444741 5.689943 7.832300 5.650219 4.780703 47 H 5.840292 9.688363 11.446303 3.484483 8.901484 48 H 4.840821 7.570403 9.703649 3.489457 7.181965 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157090 3.091455 1.391306 3.844194 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675400 4.422630 5.905071 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862192 5.814055 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900760 2.535537 3.615906 6.121884 5.427471 22 C 3.916007 4.576067 6.192787 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191189 6.517449 24 C 4.939407 5.530799 7.036634 5.330401 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166609 6.682102 8.333415 6.593441 4.727561 27 C 5.211159 5.747892 7.034560 5.380242 4.114445 28 C 7.354622 7.797379 9.430520 7.667555 5.972631 29 C 6.571056 7.010603 8.300527 6.648681 5.498391 30 C 7.532646 7.944724 9.420314 7.695672 6.299093 31 C 8.911415 9.267259 10.721586 9.006366 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100831 35 H 2.162071 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750592 3.880419 2.126387 3.626155 4.949020 40 H 5.142540 5.073633 3.421957 5.642329 6.450193 41 H 5.617355 5.715876 3.420722 5.387354 7.026750 42 H 5.086880 2.874595 3.923987 6.397660 5.602760 43 H 4.950645 5.457030 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019269 7.290405 7.000795 45 H 6.353408 6.877766 8.607188 6.892693 4.856997 46 H 4.553380 5.128136 6.179805 4.627232 3.701629 47 H 8.295337 8.709893 10.418300 8.638857 6.870419 48 H 7.031989 7.427474 8.542419 6.982340 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729305 4.310800 6.798871 4.487948 4.987980 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798466 1.474481 9.249586 9.165304 25 C 4.861956 4.345266 7.250924 5.529782 5.066683 26 C 9.112487 9.156482 2.509589 10.475906 10.518601 27 C 8.083729 7.567622 2.480818 9.389355 8.941242 28 C 10.302031 10.145721 3.778048 11.659433 11.522392 29 C 9.400981 8.732637 3.759061 10.690195 10.097030 30 C 10.435957 9.960617 4.269542 11.761416 11.335892 31 C 11.783967 11.180481 5.703928 13.095587 12.546957 32 H 2.732620 3.834487 4.309851 3.952148 4.793979 33 H 4.128557 4.489985 3.600780 5.458343 5.742156 34 H 2.888383 4.132012 4.740906 4.163710 5.122268 35 H 4.573334 3.848955 4.086572 5.597077 5.005701 36 H 3.398186 2.998779 5.344249 4.179506 3.846819 37 H 4.559787 4.625170 4.298077 5.519350 5.571654 38 H 4.022770 2.918532 4.926472 5.081355 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660741 4.801620 7.060739 4.346288 5.358937 43 H 7.565810 8.337007 2.207954 8.900173 9.581539 44 H 5.748223 4.895788 7.966437 6.310736 5.522878 45 H 9.241567 9.551487 2.739008 10.604809 10.885633 46 H 7.313448 6.601676 2.664370 8.576634 7.966104 47 H 11.237187 11.178213 4.653450 12.602208 12.552812 48 H 9.734366 8.808974 4.626269 10.970966 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043310 8.835299 0.000000 24 C 7.775675 2.538228 9.791868 0.000000 25 C 2.087989 7.680932 5.595095 7.925384 0.000000 26 C 8.844702 3.029944 11.092072 1.398755 9.069890 27 C 7.889251 3.766727 9.742780 1.398227 7.678724 28 C 9.864785 4.410949 12.192866 2.419302 9.875400 29 C 9.015263 4.948614 10.974844 2.418631 8.610424 30 C 9.945690 5.212613 12.144155 2.795255 9.669873 31 C 11.167835 6.623556 13.418106 4.229659 10.739289 32 H 4.940911 4.218814 4.815519 5.690457 6.035509 33 H 3.203847 3.832666 6.120534 4.605636 3.871772 34 H 2.648081 4.578737 5.108106 5.994951 4.136968 35 H 6.393207 4.854220 5.749661 4.886780 6.519109 36 H 6.153589 5.777891 4.341756 6.391552 6.577657 37 H 7.003248 4.628223 5.943318 5.360812 7.591878 38 H 3.702625 5.675475 5.133693 5.598721 3.171079 39 H 4.708112 7.286802 3.369636 7.427933 4.306943 40 H 4.986902 8.486823 2.159289 9.959135 6.266781 41 H 5.781238 9.433178 2.138943 9.846516 5.544532 42 H 1.080659 6.923245 5.139267 8.155123 3.146952 43 H 7.607688 1.079181 9.805855 2.942459 8.489471 44 H 3.132014 8.509061 6.182852 8.500629 1.080530 45 H 9.029466 2.734906 11.337362 2.159061 9.482316 46 H 7.255428 4.024910 8.833431 2.140989 6.933467 47 H 10.735295 5.073702 13.185214 3.402323 10.807160 48 H 9.313760 5.888651 11.124708 3.401640 8.674840 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511004 8.384839 33 H 5.709585 4.866132 6.793973 6.099967 6.965721 34 H 7.037273 6.422663 8.245265 7.725899 8.553205 35 H 6.208873 4.685960 7.148638 5.868590 7.006715 36 H 7.673286 6.362451 8.730097 7.598713 8.701641 37 H 6.500627 5.568164 7.600431 6.816542 7.742312 38 H 6.934375 5.214808 7.774880 6.282937 7.495173 39 H 8.815331 7.018251 9.696784 8.090654 9.378235 40 H 11.126213 10.208079 12.358855 11.536325 12.551058 41 H 11.224213 9.494971 12.156477 10.573948 11.864475 42 H 9.154321 8.433597 10.255844 9.616222 10.469774 43 H 2.921023 4.307782 4.254800 5.307924 5.290332 44 H 9.644645 8.103597 10.338579 8.912565 10.006148 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282762 3.277208 0.000000 34 H 9.915868 2.613036 1.778631 0.000000 35 H 8.253167 3.057151 4.231623 4.726588 0.000000 36 H 9.984715 2.502766 4.713978 4.540447 1.774279 37 H 9.057405 2.480725 4.851979 4.875152 1.772862 38 H 8.660202 4.038193 2.586021 3.467530 3.459955 39 H 10.528904 4.291894 4.529120 4.591822 3.529980 40 H 13.912170 4.480255 6.133129 4.639570 6.470635 41 H 13.013092 5.771305 6.598840 6.124997 5.566012 42 H 11.739078 4.899321 3.588775 2.548361 6.825080 43 H 6.630672 5.153878 4.677163 5.364094 5.908645 44 H 10.977135 6.968151 4.766740 5.188991 7.119655 45 H 4.581282 6.841828 5.931445 7.069515 6.667513 46 H 4.598915 5.560682 4.360215 5.905410 3.838073 47 H 2.670947 8.953421 7.691478 9.091743 8.164374 48 H 2.672875 8.037526 6.577179 8.241464 6.090496 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128710 4.680008 2.435970 0.000000 40 H 4.990792 6.172174 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790544 2.501493 4.290932 42 H 6.420800 7.176781 4.530115 5.371937 4.624080 43 H 6.813189 5.588187 6.670868 8.347797 9.325437 44 H 7.261056 8.340702 3.696197 4.694893 7.081786 45 H 7.979216 6.701724 7.471950 9.321989 11.165788 46 H 5.535891 4.965250 4.288117 5.996063 9.448521 47 H 9.713293 8.508970 8.810410 10.755610 13.263518 48 H 7.846771 7.236280 6.354741 8.060404 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240426 0.000000 43 H 10.477866 7.589887 0.000000 44 H 5.812865 4.161989 9.319743 0.000000 45 H 11.661207 9.215385 2.264160 10.139458 0.000000 46 H 8.474610 7.866805 4.773335 7.333060 4.286455 47 H 13.207979 11.078410 4.708018 11.277677 2.455119 48 H 10.516635 10.006948 6.327840 8.855448 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989029560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3577 3031. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1630 756. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000000985 -0.000000707 2 9 0.000000124 -0.000000835 -0.000000204 3 9 -0.000000055 0.000000214 -0.000000078 4 8 -0.000000098 0.000000452 0.000000151 5 7 -0.000000153 -0.000000335 0.000000963 6 7 0.000000015 -0.000000051 -0.000000390 7 7 -0.000000055 0.000000144 0.000001209 8 7 -0.000000097 -0.000000476 0.000001693 9 7 -0.000000157 0.000001061 0.000000073 10 6 -0.000000007 -0.000000042 0.000000050 11 6 0.000000080 -0.000000107 -0.000000540 12 6 0.000000029 -0.000000468 0.000000373 13 6 -0.000000027 0.000000032 -0.000000023 14 6 0.000000063 0.000000325 -0.000000916 15 6 0.000000120 -0.000000305 -0.000000555 16 6 0.000000115 -0.000000361 -0.000000134 17 6 -0.000000051 0.000000505 0.000000095 18 6 0.000000096 -0.000000301 -0.000000453 19 6 -0.000000008 -0.000000313 -0.000000173 20 6 -0.000000076 0.000000569 0.000000050 21 6 -0.000000078 -0.000000697 0.000001173 22 6 0.000000171 -0.000000822 -0.000000580 23 6 0.000000041 0.000000154 -0.000000001 24 6 0.000000070 -0.000000035 -0.000000361 25 6 -0.000000248 -0.000000048 0.000001548 26 6 0.000000116 -0.000000263 -0.000000479 27 6 -0.000000031 0.000000524 -0.000000184 28 6 -0.000000002 0.000000036 -0.000000404 29 6 -0.000000016 0.000000763 -0.000000021 30 6 -0.000000039 0.000000536 -0.000000138 31 6 -0.000000103 0.000000770 -0.000000046 32 1 0.000000140 -0.000000487 -0.000000665 33 1 0.000000007 -0.000000448 0.000000454 34 1 0.000000048 -0.000000835 0.000000282 35 1 0.000000019 0.000000649 -0.000000776 36 1 0.000000057 0.000000445 -0.000000935 37 1 0.000000134 0.000000211 -0.000001311 38 1 -0.000000097 0.000000485 0.000000543 39 1 -0.000000113 0.000000839 0.000000172 40 1 0.000000113 -0.000000655 -0.000000228 41 1 -0.000000125 0.000000954 0.000000137 42 1 -0.000000022 -0.000001041 0.000001070 43 1 0.000000213 -0.000001094 -0.000000640 44 1 -0.000000272 0.000000326 0.000001906 45 1 0.000000138 -0.000000660 -0.000000567 46 1 -0.000000074 0.000000666 -0.000000125 47 1 0.000000057 -0.000000162 -0.000000392 48 1 -0.000000148 0.000001166 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000029 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 42 50 DE= -3.91D-11 DEPred=-1.29D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00053 0.00192 0.00331 0.00454 0.00547 Eigenvalues --- 0.00969 0.01007 0.01165 0.01510 0.01638 Eigenvalues --- 0.01853 0.01910 0.01989 0.02106 0.02126 Eigenvalues --- 0.02173 0.02183 0.02195 0.02215 0.02228 Eigenvalues --- 0.02234 0.02235 0.02243 0.02268 0.02275 Eigenvalues --- 0.02299 0.02311 0.02318 0.02357 0.02521 Eigenvalues --- 0.02553 0.02651 0.02928 0.03897 0.04798 Eigenvalues --- 0.04923 0.05156 0.05499 0.05603 0.05680 Eigenvalues --- 0.05914 0.05924 0.06108 0.06533 0.06706 Eigenvalues --- 0.07505 0.08380 0.08467 0.09387 0.12338 Eigenvalues --- 0.14266 0.15120 0.15558 0.15931 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16030 0.16056 0.16120 0.16716 0.17010 Eigenvalues --- 0.17912 0.19079 0.20509 0.22039 0.22286 Eigenvalues --- 0.22708 0.23191 0.23326 0.24100 0.24151 Eigenvalues --- 0.24378 0.24599 0.24772 0.24985 0.25053 Eigenvalues --- 0.25171 0.25774 0.26066 0.26885 0.27422 Eigenvalues --- 0.28010 0.28727 0.29279 0.30060 0.31430 Eigenvalues --- 0.32150 0.32713 0.33684 0.34564 0.34645 Eigenvalues --- 0.34739 0.34754 0.34905 0.35098 0.35221 Eigenvalues --- 0.35512 0.35523 0.35575 0.35627 0.35675 Eigenvalues --- 0.35735 0.35757 0.35778 0.35956 0.36155 Eigenvalues --- 0.36306 0.40670 0.42335 0.42648 0.43044 Eigenvalues --- 0.43243 0.44221 0.45127 0.46279 0.46517 Eigenvalues --- 0.46860 0.47134 0.47756 0.47927 0.48139 Eigenvalues --- 0.48687 0.49315 0.49534 0.50745 0.52268 Eigenvalues --- 0.52914 0.53314 0.55099 0.56311 0.61471 Eigenvalues --- 0.63975 0.66327 1.30096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.75051718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90889 0.09111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.091732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759744 2.566664 2 9 0 -3.543447 -1.055013 1.754648 3 9 0 -7.013408 -1.082246 -1.381408 4 8 0 -0.862329 0.244483 -1.287210 5 7 0 -2.099024 2.037830 0.691488 6 7 0 1.536901 -1.035415 0.247049 7 7 0 -1.809544 2.731373 -0.433511 8 7 0 -3.459854 3.749810 0.707987 9 7 0 8.612171 1.017434 -1.643659 10 6 0 -1.548991 -0.227376 -0.153784 11 6 0 -0.892898 -1.582427 0.254265 12 6 0 -1.400884 0.801084 0.990621 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803450 -2.536941 -0.940216 15 6 0 0.470511 -1.411109 0.874466 16 6 0 -3.957856 -0.859281 0.478596 17 6 0 -3.517292 -0.278522 -1.772413 18 6 0 2.641098 -0.992003 1.073309 19 6 0 -5.295857 -1.076199 0.211072 20 6 0 -4.853217 -0.484074 -2.093820 21 6 0 -3.086823 2.660101 1.352026 22 6 0 2.395867 -1.350549 2.367407 23 6 0 -5.720540 -0.879295 -1.091548 24 6 0 3.935182 -0.570505 0.506053 25 6 0 -2.652980 3.745241 -0.378277 26 6 0 5.119435 -0.637623 1.247374 27 6 0 3.985959 -0.089390 -0.805812 28 6 0 6.322550 -0.229846 0.699576 29 6 0 5.185191 0.320018 -1.363231 30 6 0 6.361199 0.252942 -0.611905 31 6 0 7.606798 0.676021 -1.183747 32 1 0 -1.543582 -2.021502 1.015017 33 1 0 -0.341147 1.025302 1.121047 34 1 0 -1.805788 0.414219 1.924125 35 1 0 -0.140026 -2.123280 -1.698991 36 1 0 -1.788612 -2.697627 -1.382200 37 1 0 -0.408847 -3.503376 -0.619125 38 1 0 -1.035535 1.201919 -1.363732 39 1 0 -2.814123 0.022696 -2.538476 40 1 0 -5.978578 -1.386712 0.991352 41 1 0 -5.223746 -0.343238 -3.101751 42 1 0 -3.491594 2.291174 2.283626 43 1 0 3.081602 -1.391259 3.199718 44 1 0 -2.680970 4.504531 -1.146548 45 1 0 5.108594 -1.019338 2.261956 46 1 0 3.068364 -0.041342 -1.378742 47 1 0 7.236033 -0.286046 1.280176 48 1 0 5.216745 0.693644 -2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629863 4.257932 6.293238 0.000000 5 N 5.098625 3.575240 6.179235 2.942916 0.000000 6 N 2.557510 5.299356 8.704128 3.122242 4.781455 7 N 5.972405 4.704379 6.520920 2.794753 1.352932 8 N 7.172571 4.918212 6.351542 4.797423 2.187009 9 N 9.349651 12.790722 15.768200 9.512658 11.010168 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355017 2.390539 3.840854 12 C 3.691027 2.935883 6.377607 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118979 6.393306 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031549 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448744 17 C 6.256456 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222281 9.962091 4.401699 5.638655 19 C 6.514867 2.335384 2.342224 4.862634 4.488620 20 C 7.391056 4.105140 2.351971 4.136254 4.658704 21 C 5.970958 3.764662 6.074117 4.212974 1.341372 22 C 1.717605 5.978148 10.132129 5.149387 5.873147 23 C 7.476088 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597607 11.121871 5.186146 6.576430 25 C 7.105459 5.327733 6.582115 4.035827 2.089622 26 C 4.709789 8.687754 12.422321 6.556198 7.718368 27 C 4.970125 8.011263 11.059075 4.883556 6.617703 28 C 6.082374 9.956504 13.524232 7.469591 8.721543 29 C 6.287467 9.370219 12.278945 6.048470 7.760963 30 C 6.764312 10.267099 13.463096 7.255030 8.744142 31 C 8.194885 11.660129 14.726880 8.480746 9.978678 32 H 2.772961 2.341071 6.045167 3.301370 4.109910 33 H 3.318800 3.870902 7.431225 2.584765 2.073611 34 H 3.408559 2.281846 6.347067 3.351357 2.059488 35 H 4.370562 4.965087 6.959022 2.509499 5.183329 36 H 4.781768 3.951891 5.468816 3.085941 5.178908 37 H 3.809011 4.631954 7.075533 3.833853 5.939644 38 H 5.231709 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329024 3.873603 40 H 6.910534 2.573424 2.606446 5.833408 5.183469 41 H 8.348629 5.187932 2.590097 4.760244 5.460955 42 H 5.864602 3.388138 6.100460 4.883938 2.130337 43 H 2.453821 6.789150 11.090150 6.193768 6.699907 44 H 8.045483 6.330035 7.073702 4.634140 3.130760 45 H 4.441693 8.666974 12.657843 7.060152 7.985136 46 H 4.893056 7.386590 10.135364 3.942135 5.942281 47 H 6.784520 10.817283 14.517731 8.512133 9.637958 48 H 7.108815 9.843579 12.398713 6.192867 8.047535 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630813 12.598806 0.000000 10 C 3.215015 2.983342 4.495782 10.344974 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559848 12 C 3.543474 2.433346 3.607523 10.356037 1.545744 13 C 4.661412 3.415423 4.392577 11.794260 1.534859 14 C 3.023478 5.387403 7.021133 10.088722 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282521 4.641589 12.885325 2.569405 17 C 5.495087 3.710597 4.731083 12.199178 2.548880 18 C 1.379797 5.995186 7.735624 6.861010 4.432523 19 C 6.832974 5.202640 5.187311 14.186492 3.859096 20 C 6.827683 4.728601 5.264728 13.556320 3.840253 21 C 6.021348 2.196512 1.319623 12.187655 3.601376 22 C 2.309339 6.495591 7.940831 7.767781 4.814542 23 C 7.381509 5.363378 5.456889 14.468207 4.325069 24 C 2.456619 6.692314 8.566940 5.386746 5.534372 25 C 6.387552 1.319986 1.353158 11.659578 4.129271 26 C 3.740780 7.885827 9.651151 4.826643 6.826379 27 C 2.828669 6.456251 8.513001 4.829998 5.574931 28 C 4.874029 8.728325 10.560926 3.505542 7.917663 29 C 4.211915 7.456899 9.528391 3.508449 6.863790 30 C 5.066707 8.540228 10.508249 2.591493 7.937990 31 C 6.466827 9.667204 11.640345 1.157089 9.257723 32 H 3.324383 4.975821 6.088876 10.928999 2.141265 33 H 2.921899 2.735602 4.161718 9.370462 2.157146 34 H 4.010934 3.305702 3.916771 11.028455 2.189815 35 H 2.789732 5.287380 7.162960 9.298822 2.822641 36 H 4.059118 5.511306 6.980787 11.047457 2.769218 37 H 3.259912 6.392848 7.979886 10.142295 3.499807 38 H 3.770638 1.950291 4.081801 9.653529 1.941776 39 H 5.273534 3.574491 4.984764 11.504364 2.711061 40 H 7.560412 6.030730 5.727838 15.020425 4.719814 41 H 7.576273 5.313145 5.863315 13.978914 4.712511 42 H 6.363930 3.225817 2.147385 12.788553 4.007214 43 H 3.351265 7.356613 8.685042 7.736102 5.834637 44 H 7.100955 2.100451 2.148387 11.829708 4.965672 45 H 4.100866 8.318294 9.928641 5.628261 7.126461 46 H 2.444740 5.689939 7.832299 5.650219 4.780701 47 H 5.840292 9.688344 11.446289 3.484483 8.901479 48 H 4.840820 7.570392 9.703642 3.489456 7.181961 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844197 4.480141 17 C 3.563009 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905069 4.278554 2.219603 19 C 4.432175 4.393484 2.446658 4.862196 5.814056 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900757 2.535537 3.615898 6.121880 5.427471 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060804 5.081194 2.790246 5.191192 6.517450 24 C 4.939407 5.530793 7.036631 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166609 6.682093 8.333412 6.593445 4.727561 27 C 5.211159 5.747886 7.034558 5.380242 4.114444 28 C 7.354622 7.797369 9.430516 7.667560 5.972632 29 C 6.571055 7.010595 8.300524 6.648683 5.498391 30 C 7.532646 7.944714 9.420310 7.695676 6.299093 31 C 8.911415 9.267247 10.721582 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769920 3.755745 39 H 3.750590 3.880419 2.126387 3.626152 4.949019 40 H 5.142542 5.073631 3.421957 5.642335 6.450195 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086876 2.874596 3.923976 6.397654 5.602759 43 H 4.950645 5.457029 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000795 45 H 6.353409 6.877757 8.607185 6.892698 4.856998 46 H 4.553378 5.128132 6.179803 4.627230 3.701628 47 H 8.295337 8.709881 10.418296 8.638863 6.870419 48 H 7.031988 7.427466 8.542415 6.982341 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729293 4.310792 6.798869 4.487933 4.987970 22 C 6.646709 7.297451 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249585 9.165302 25 C 4.861950 4.345264 7.250921 5.529775 5.066679 26 C 9.112484 9.156480 2.509589 10.475904 10.518599 27 C 8.083727 7.567620 2.480818 9.389353 8.941240 28 C 10.302027 10.145718 3.778048 11.659430 11.522389 29 C 9.400979 8.732634 3.759061 10.690193 10.097027 30 C 10.435954 9.960613 4.269542 11.761413 11.335889 31 C 11.783963 11.180477 5.703928 13.095583 12.546953 32 H 2.732622 3.834486 4.309851 3.952150 4.793979 33 H 4.128556 4.489985 3.600776 5.458342 5.742156 34 H 2.888382 4.132013 4.740901 4.163709 5.122268 35 H 4.573337 3.848954 4.086573 5.597080 5.005702 36 H 3.398191 2.998778 5.344250 4.179511 3.846820 37 H 4.559791 4.625169 4.298080 5.519355 5.571654 38 H 4.022770 2.918534 4.926469 5.081354 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660724 4.801609 7.060739 4.346268 5.358923 43 H 7.565810 8.337007 2.207954 8.900173 9.581538 44 H 5.748218 4.895788 7.966434 6.310730 5.522877 45 H 9.241564 9.551485 2.739008 10.604808 10.885631 46 H 7.313447 6.601674 2.664370 8.576632 7.966103 47 H 11.237183 11.178209 4.653450 12.602205 12.552809 48 H 9.734363 8.808970 4.626269 10.970963 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043297 8.835299 0.000000 24 C 7.775670 2.538228 9.791867 0.000000 25 C 2.087989 7.680932 5.595088 7.925376 0.000000 26 C 8.844694 3.029944 11.092070 1.398755 9.069878 27 C 7.889247 3.766727 9.742778 1.398227 7.678718 28 C 9.864775 4.410949 12.192864 2.419302 9.875385 29 C 9.015256 4.948615 10.974842 2.418631 8.610414 30 C 9.945680 5.212614 12.144152 2.795255 9.669859 31 C 11.167823 6.623556 13.418102 4.229659 10.739272 32 H 4.940908 4.218814 4.815520 5.690457 6.035509 33 H 3.203850 3.832665 6.120534 4.605628 3.871772 34 H 2.648081 4.578734 5.108106 5.994944 4.136968 35 H 6.393203 4.854220 5.749663 4.886783 6.519108 36 H 6.153584 5.777891 4.341759 6.391554 6.577655 37 H 7.003245 4.628224 5.943322 5.360816 7.591877 38 H 3.702624 5.675474 5.133693 5.598715 3.171079 39 H 4.708108 7.286801 3.369637 7.427931 4.306945 40 H 4.986885 8.486823 2.159289 9.959134 6.266772 41 H 5.781229 9.433178 2.138943 9.846515 5.544529 42 H 1.080659 6.923248 5.139248 8.155120 3.146953 43 H 7.607690 1.079181 9.805855 2.942459 8.489471 44 H 3.132014 8.509061 6.182847 8.500621 1.080530 45 H 9.029458 2.734906 11.337361 2.159061 9.482304 46 H 7.255427 4.024910 8.833430 2.140989 6.933465 47 H 10.735283 5.073702 13.185212 3.402323 10.807143 48 H 9.313753 5.888652 11.124705 3.401640 8.674830 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709574 4.866125 6.793960 6.099958 6.965709 34 H 7.037263 6.422656 8.245254 7.725890 8.553194 35 H 6.208878 4.685961 7.148643 5.868592 7.006719 36 H 7.673290 6.362452 8.730102 7.598715 8.701645 37 H 6.500635 5.568166 7.600439 6.816546 7.742319 38 H 6.934367 5.214802 7.774870 6.282929 7.495164 39 H 8.815328 7.018248 9.696780 8.090651 9.378231 40 H 11.126211 10.208078 12.358852 11.536323 12.551056 41 H 11.224212 9.494969 12.156475 10.573946 11.864472 42 H 9.154316 8.433594 10.255836 9.616217 10.469767 43 H 2.921023 4.307783 4.254800 5.307924 5.290332 44 H 9.644633 8.103590 10.338563 8.912553 10.006132 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282748 3.277210 0.000000 34 H 9.915856 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726587 0.000000 36 H 9.984719 2.502766 4.713979 4.540448 1.774279 37 H 9.057413 2.480725 4.851979 4.875153 1.772862 38 H 8.660190 4.038193 2.586019 3.467530 3.459954 39 H 10.528899 4.291892 4.529121 4.591823 3.529978 40 H 13.912167 4.480258 6.133128 4.639569 6.470639 41 H 13.013089 5.771304 6.598840 6.124998 5.566012 42 H 11.739068 4.899316 3.588779 2.548361 6.825075 43 H 6.630672 5.153878 4.677163 5.364091 5.908645 44 H 10.977115 6.968151 4.766739 5.188991 7.119654 45 H 4.581281 6.841830 5.931434 7.069505 6.667518 46 H 4.598915 5.560680 4.360211 5.905406 3.838071 47 H 2.670947 8.953422 7.691464 9.091731 8.164380 48 H 2.672875 8.037525 6.577170 8.241456 6.090497 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680005 2.435972 0.000000 40 H 4.990799 6.172181 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790545 2.501493 4.290932 42 H 6.420792 7.176775 4.530113 5.371930 4.624058 43 H 6.813190 5.588187 6.670867 8.347797 9.325437 44 H 7.261055 8.340702 3.696198 4.694895 7.081778 45 H 7.979221 6.701733 7.471943 9.321986 11.165787 46 H 5.535890 4.965249 4.288113 5.996060 9.448520 47 H 9.713299 8.508980 8.810399 10.755606 13.263515 48 H 7.846771 7.236283 6.354733 8.060400 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240413 0.000000 43 H 10.477865 7.589891 0.000000 44 H 5.812864 4.161989 9.319743 0.000000 45 H 11.661205 9.215379 2.264159 10.139445 0.000000 46 H 8.474609 7.866805 4.773336 7.333057 4.286455 47 H 13.207976 11.078401 4.708018 11.277658 2.455118 48 H 10.516632 10.006943 6.327841 8.855437 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994232753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 -0.000000976 -0.000000677 2 9 0.000000123 -0.000000859 -0.000000237 3 9 -0.000000050 0.000000172 -0.000000093 4 8 -0.000000044 0.000000483 0.000000164 5 7 -0.000000094 -0.000000398 0.000000916 6 7 0.000000020 -0.000000040 -0.000000427 7 7 -0.000000179 0.000000036 0.000001192 8 7 -0.000000070 -0.000000342 0.000001700 9 7 -0.000000140 0.000000965 0.000000050 10 6 -0.000000003 -0.000000024 0.000000020 11 6 0.000000087 -0.000000159 -0.000000545 12 6 0.000000000 -0.000000460 0.000000401 13 6 -0.000000059 0.000000031 0.000000015 14 6 0.000000062 0.000000315 -0.000000904 15 6 0.000000141 -0.000000284 -0.000000539 16 6 0.000000112 -0.000000365 -0.000000144 17 6 -0.000000061 0.000000552 0.000000120 18 6 0.000000078 -0.000000320 -0.000000477 19 6 0.000000049 -0.000000362 -0.000000152 20 6 -0.000000073 0.000000597 0.000000047 21 6 -0.000000003 -0.000000681 0.000001178 22 6 0.000000148 -0.000000772 -0.000000573 23 6 0.000000030 0.000000149 -0.000000017 24 6 0.000000047 -0.000000000 -0.000000339 25 6 -0.000000282 0.000000003 0.000001563 26 6 0.000000106 -0.000000252 -0.000000430 27 6 -0.000000057 0.000000527 -0.000000191 28 6 0.000000039 -0.000000017 -0.000000363 29 6 -0.000000075 0.000000795 -0.000000061 30 6 -0.000000047 0.000000497 -0.000000127 31 6 -0.000000047 0.000000876 -0.000000058 32 1 0.000000140 -0.000000458 -0.000000684 33 1 -0.000000016 -0.000000448 0.000000449 34 1 0.000000061 -0.000000846 0.000000290 35 1 0.000000018 0.000000648 -0.000000783 36 1 0.000000063 0.000000448 -0.000000931 37 1 0.000000130 0.000000215 -0.000001307 38 1 -0.000000115 0.000000457 0.000000551 39 1 -0.000000133 0.000000868 0.000000176 40 1 0.000000111 -0.000000692 -0.000000235 41 1 -0.000000129 0.000000959 0.000000132 42 1 -0.000000001 -0.000001039 0.000001090 43 1 0.000000209 -0.000001108 -0.000000637 44 1 -0.000000270 0.000000316 0.000001908 45 1 0.000000145 -0.000000671 -0.000000589 46 1 -0.000000073 0.000000697 -0.000000109 47 1 0.000000071 -0.000000204 -0.000000400 48 1 -0.000000151 0.000001170 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000054 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 42 51 DE= -1.59D-11 DEPred=-2.09D-12 R= 7.61D+00 Trust test= 7.61D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00134 0.00274 0.00317 0.00468 0.00554 Eigenvalues --- 0.00946 0.01008 0.01130 0.01501 0.01609 Eigenvalues --- 0.01850 0.01912 0.01994 0.02086 0.02124 Eigenvalues --- 0.02165 0.02174 0.02192 0.02216 0.02224 Eigenvalues --- 0.02229 0.02233 0.02241 0.02257 0.02269 Eigenvalues --- 0.02292 0.02307 0.02315 0.02351 0.02518 Eigenvalues --- 0.02552 0.02617 0.02930 0.03911 0.04585 Eigenvalues --- 0.04845 0.04924 0.05495 0.05597 0.05659 Eigenvalues --- 0.05824 0.05932 0.06225 0.06538 0.06775 Eigenvalues --- 0.07744 0.08298 0.08423 0.09409 0.12354 Eigenvalues --- 0.14262 0.14726 0.15564 0.15866 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16029 0.16044 0.16119 0.16699 0.16988 Eigenvalues --- 0.17986 0.19202 0.20588 0.21920 0.22043 Eigenvalues --- 0.22563 0.22987 0.23282 0.23994 0.24127 Eigenvalues --- 0.24317 0.24643 0.24767 0.24915 0.25030 Eigenvalues --- 0.25158 0.25737 0.25987 0.26602 0.27379 Eigenvalues --- 0.27864 0.28726 0.29204 0.30059 0.31229 Eigenvalues --- 0.32062 0.32573 0.33386 0.34510 0.34610 Eigenvalues --- 0.34742 0.34754 0.34930 0.35019 0.35196 Eigenvalues --- 0.35512 0.35525 0.35561 0.35588 0.35637 Eigenvalues --- 0.35700 0.35744 0.35779 0.35923 0.36147 Eigenvalues --- 0.36229 0.40170 0.42061 0.42347 0.42901 Eigenvalues --- 0.43312 0.44169 0.45105 0.46190 0.46507 Eigenvalues --- 0.47033 0.47141 0.47561 0.47831 0.48118 Eigenvalues --- 0.48688 0.49359 0.49389 0.50737 0.52125 Eigenvalues --- 0.52914 0.53396 0.55195 0.56322 0.61168 Eigenvalues --- 0.63996 0.66145 1.29794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.38204221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34415534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 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2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 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0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 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-0.00341 0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.317918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759698 2.566683 2 9 0 -3.543453 -1.055011 1.754648 3 9 0 -7.013396 -1.082297 -1.381428 4 8 0 -0.862330 0.244490 -1.287204 5 7 0 -2.099042 2.037841 0.691480 6 7 0 1.536903 -1.035403 0.247058 7 7 0 -1.809575 2.731373 -0.433530 8 7 0 -3.459866 3.749826 0.707980 9 7 0 8.612183 1.017394 -1.643671 10 6 0 -1.548994 -0.227367 -0.153779 11 6 0 -0.892896 -1.582413 0.254279 12 6 0 -1.400897 0.801100 0.990621 13 6 0 -3.031319 -0.457729 -0.478490 14 6 0 -0.803442 -2.536934 -0.940197 15 6 0 0.470512 -1.411086 0.874480 16 6 0 -3.957857 -0.859289 0.478592 17 6 0 -3.517287 -0.278535 -1.772417 18 6 0 2.641100 -0.991985 1.073317 19 6 0 -5.295854 -1.076222 0.211062 20 6 0 -4.853208 -0.484104 -2.093830 21 6 0 -3.086830 2.660122 1.352025 22 6 0 2.395868 -1.350511 2.367420 23 6 0 -5.720533 -0.879329 -1.091562 24 6 0 3.935186 -0.570501 0.506055 25 6 0 -2.653004 3.745246 -0.378293 26 6 0 5.119454 -0.637712 1.247343 27 6 0 3.985949 -0.089307 -0.805781 28 6 0 6.322571 -0.229944 0.699542 29 6 0 5.185183 0.320092 -1.363204 30 6 0 6.361206 0.252925 -0.611910 31 6 0 7.606808 0.675992 -1.183756 32 1 0 -1.543579 -2.021486 1.015033 33 1 0 -0.341162 1.025323 1.121049 34 1 0 -1.805802 0.414238 1.924126 35 1 0 -0.140021 -2.123274 -1.698974 36 1 0 -1.788603 -2.697629 -1.382179 37 1 0 -0.408833 -3.503365 -0.619099 38 1 0 -1.035549 1.201922 -1.363736 39 1 0 -2.814117 0.022685 -2.538478 40 1 0 -5.978577 -1.386740 0.991339 41 1 0 -5.223733 -0.343276 -3.101764 42 1 0 -3.491591 2.291204 2.283632 43 1 0 3.081604 -1.391206 3.199732 44 1 0 -2.681001 4.504529 -1.146571 45 1 0 5.108624 -1.019499 2.261898 46 1 0 3.068342 -0.041192 -1.378686 47 1 0 7.236067 -0.286218 1.280114 48 1 0 5.216727 0.693780 -2.380189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629857 4.257932 6.293239 0.000000 5 N 5.098619 3.575246 6.179246 2.942916 0.000000 6 N 2.557510 5.299361 8.704124 3.122243 4.781467 7 N 5.972402 4.704376 6.520915 2.794749 1.352932 8 N 7.172562 4.918228 6.351584 4.797430 2.187009 9 N 9.349649 12.790735 15.768202 9.512667 11.010203 10 C 3.871290 2.881831 5.665485 1.406701 2.479552 11 C 2.836173 3.091069 6.355012 2.390539 3.840855 12 C 3.691021 2.935887 6.377612 2.405900 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909611 14 C 3.909407 4.118973 6.393292 2.803605 5.026879 15 C 1.748577 4.124730 7.823433 3.031547 4.304787 16 C 5.218958 1.355860 3.584093 3.730771 3.448750 17 C 6.256455 3.611618 3.608557 2.749143 3.667125 18 C 2.536731 6.222289 9.962090 4.401699 5.638670 19 C 6.514868 2.335384 2.342223 4.862635 4.488630 20 C 7.391054 4.105140 2.351971 4.136254 4.658710 21 C 5.970948 3.764681 6.074157 4.212981 1.341372 22 C 1.717605 5.978155 10.132130 5.149384 5.873152 23 C 7.476088 3.587680 1.340415 4.990329 4.980393 24 C 3.983939 7.597617 11.121870 5.186150 6.576453 25 C 7.105453 5.327740 6.582132 4.035831 2.089623 26 C 4.709789 8.687776 12.422325 6.556214 7.718436 27 C 4.970122 8.011259 11.059069 4.883544 6.617678 28 C 6.082373 9.956526 13.524236 7.469608 8.721610 29 C 6.287465 9.370218 12.278940 6.048463 7.760949 30 C 6.764310 10.267111 13.463096 7.255037 8.744172 31 C 8.194883 11.660142 14.726881 8.480755 9.978711 32 H 2.772964 2.341068 6.045163 3.301370 4.109910 33 H 3.318791 3.870905 7.431229 2.584763 2.073611 34 H 3.408555 2.281851 6.347073 3.351357 2.059489 35 H 4.370566 4.965081 6.959005 2.509499 5.183329 36 H 4.781771 3.951882 5.468798 3.085946 5.178909 37 H 3.809018 4.631949 7.075518 3.833854 5.939645 38 H 5.231706 4.594306 6.399424 0.975981 2.460424 39 H 6.470617 4.486010 4.493739 2.329025 3.873604 40 H 6.910535 2.573424 2.606446 5.833408 5.183479 41 H 8.348627 5.187932 2.590097 4.760245 5.460962 42 H 5.864589 3.388167 6.100515 4.883946 2.130337 43 H 2.453822 6.789158 11.090152 6.193763 6.699909 44 H 8.045478 6.330038 7.073714 4.634143 3.130760 45 H 4.441693 8.667006 12.657849 7.060175 7.985235 46 H 4.893053 7.386572 10.135352 3.942102 5.942207 47 H 6.784520 10.817314 14.517739 8.512156 9.638050 48 H 7.108813 9.843571 12.398705 6.192851 8.047491 6 7 8 9 10 6 N 0.000000 7 N 5.084360 0.000000 8 N 6.933871 2.250278 0.000000 9 N 7.605814 10.630861 12.598841 0.000000 10 C 3.215020 2.983338 4.495790 10.344985 0.000000 11 C 2.490622 4.463421 5.935314 10.035324 1.559848 12 C 3.543486 2.433347 3.607524 10.356063 1.545745 13 C 4.661414 3.415413 4.392595 11.794268 1.534859 14 C 3.023473 5.387399 7.021142 10.088713 2.551157 15 C 1.293053 4.906083 6.489269 8.861456 2.556738 16 C 5.502455 4.282515 4.641612 12.885335 2.569405 17 C 5.495086 3.710586 4.731106 12.199182 2.548880 18 C 1.379797 5.995206 7.735634 6.861010 4.432527 19 C 6.832974 5.202636 5.187343 14.186499 3.859096 20 C 6.827679 4.728592 5.264761 13.556323 3.840253 21 C 6.021359 2.196511 1.319623 12.187684 3.601385 22 C 2.309339 6.495602 7.940831 7.767779 4.814544 23 C 7.381507 5.363372 5.456927 14.468211 4.325070 24 C 2.456619 6.692344 8.566959 5.386745 5.534379 25 C 6.387565 1.319986 1.353158 11.659622 4.129274 26 C 3.740775 7.885906 9.651225 4.826643 6.826399 27 C 2.828674 6.456230 8.512965 4.829998 5.574923 28 C 4.874026 8.728405 10.561000 3.505541 7.917683 29 C 4.211918 7.456890 9.528366 3.508450 6.863786 30 C 5.066707 8.540269 10.508277 2.591494 7.937999 31 C 6.466827 9.667249 11.640378 1.157089 9.257733 32 H 3.324382 4.975817 6.088882 10.928998 2.141265 33 H 2.921913 2.735609 4.161713 9.370492 2.157145 34 H 4.010946 3.305702 3.916770 11.028480 2.189816 35 H 2.789727 5.287376 7.162967 9.298813 2.822640 36 H 4.059113 5.511300 6.980799 11.047449 2.769219 37 H 3.259901 6.392845 7.979895 10.142275 3.499807 38 H 3.770648 1.950287 4.081805 9.653556 1.941775 39 H 5.273532 3.574479 4.984783 11.504367 2.711061 40 H 7.560412 6.030728 5.727871 15.020433 4.719814 41 H 7.576268 5.313135 5.863349 13.978913 4.712510 42 H 6.363938 3.225817 2.147385 12.788575 4.007225 43 H 3.351265 7.356621 8.685037 7.736097 5.834637 44 H 7.100969 2.100451 2.148387 11.829760 4.965674 45 H 4.100856 8.318404 9.928753 5.628262 7.126489 46 H 2.444751 5.689861 7.832209 5.650220 4.780675 47 H 5.840287 9.688451 11.446396 3.484482 8.901506 48 H 4.840827 7.570349 9.703580 3.489457 7.181949 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524820 2.530062 0.000000 14 C 1.531628 3.902240 3.082158 0.000000 15 C 1.507608 2.899901 3.873272 2.486673 0.000000 16 C 3.157089 3.091457 1.391305 3.844189 4.480141 17 C 3.563008 3.644050 1.393744 3.627383 4.918463 18 C 3.675399 4.422639 5.905072 4.278549 2.219603 19 C 4.432170 4.393488 2.446658 4.862184 5.814055 20 C 4.733283 4.804585 2.435015 4.684611 6.165400 21 C 4.900765 2.535537 3.615918 6.121889 5.427473 22 C 3.916007 4.576072 6.192788 4.752211 2.437116 23 C 5.060800 5.081198 2.790246 5.191180 6.517448 24 C 4.939407 5.530812 7.036636 5.330395 3.584172 25 C 5.646422 3.479899 4.221157 6.572854 6.157399 26 C 6.166603 6.682146 8.333427 6.593412 4.727557 27 C 5.211164 5.747869 7.034551 5.380262 4.114447 28 C 7.354617 7.797419 9.430531 7.667530 5.972629 29 C 6.571059 7.010586 8.300520 6.648697 5.498393 30 C 7.532646 7.944737 9.420316 7.695666 6.299092 31 C 8.911415 9.267272 10.721589 9.006361 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141511 2.579865 34 H 2.758332 1.088596 2.834569 4.233023 3.100833 35 H 2.162070 4.168415 3.552917 1.089488 2.739092 36 H 2.173475 4.245185 2.716274 1.091656 3.442572 37 H 2.164986 4.701468 4.021579 1.092157 2.716921 38 H 3.223483 2.416016 2.742481 3.769921 3.755748 39 H 3.750590 3.880420 2.126388 3.626151 4.949017 40 H 5.142538 5.073637 3.421957 5.642322 6.450193 41 H 5.617351 5.715879 3.420722 5.387344 7.026746 42 H 5.086885 2.874594 3.924004 6.397666 5.602761 43 H 4.950646 5.457031 7.195034 5.791829 3.496426 44 H 6.496966 4.463367 5.019269 7.290406 7.000799 45 H 6.353396 6.877833 8.607205 6.892644 4.856990 46 H 4.553389 5.128077 6.179784 4.627280 3.701633 47 H 8.295330 8.709950 10.418317 8.638820 6.870415 48 H 7.031996 7.427437 8.542405 6.982373 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627032 6.821507 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749504 1.389334 8.151897 2.420551 0.000000 21 C 3.729320 4.310816 6.798879 4.487967 4.988002 22 C 6.646713 7.297451 1.365057 7.992978 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898373 7.798464 1.474481 9.249588 9.165301 25 C 4.861958 4.345272 7.250937 5.529788 5.066691 26 C 9.112500 9.156487 2.509588 10.475916 10.518604 27 C 8.083721 7.567612 2.480818 9.389347 8.941232 28 C 10.302044 10.145726 3.778047 11.659443 11.522394 29 C 9.400976 8.732629 3.759061 10.690189 10.097021 30 C 10.435961 9.960616 4.269541 11.761419 11.335889 31 C 11.783972 11.180481 5.703927 13.095590 12.546954 32 H 2.732620 3.834486 4.309851 3.952146 4.793977 33 H 4.128559 4.489985 3.600792 5.458346 5.742158 34 H 2.888387 4.132015 4.740915 4.163715 5.122272 35 H 4.573328 3.848945 4.086569 5.597068 5.005689 36 H 3.398180 2.998774 5.344245 4.179495 3.846809 37 H 4.559785 4.625165 4.298069 5.519344 5.571645 38 H 4.022767 2.918527 4.926480 5.081351 4.236773 39 H 3.344956 1.082604 6.620727 3.863494 2.147658 40 H 2.150447 3.863213 8.629101 1.082296 3.405801 41 H 3.832448 2.164096 8.927918 3.393703 1.083075 42 H 3.660762 4.801641 7.060744 4.346317 5.358966 43 H 7.565814 8.337006 2.207954 8.900178 9.581538 44 H 5.748222 4.895790 7.966451 6.310738 5.522883 45 H 9.241587 9.551495 2.739006 10.604824 10.885637 46 H 7.313430 6.601657 2.664369 8.576617 7.966088 47 H 11.237206 11.178222 4.653449 12.602223 12.552818 48 H 9.734354 8.808960 4.626268 10.970954 10.142632 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043334 8.835300 0.000000 24 C 7.775687 2.538227 9.791868 0.000000 25 C 2.087990 7.680937 5.595103 7.925402 0.000000 26 C 8.844760 3.029947 11.092077 1.398755 9.069957 27 C 7.889214 3.766722 9.742772 1.398227 7.678688 28 C 9.864839 4.410950 12.192871 2.419302 9.875466 29 C 9.015232 4.948610 10.974837 2.418631 8.610396 30 C 9.945704 5.212611 12.144155 2.795254 9.669895 31 C 11.167849 6.623553 13.418105 4.229659 10.739313 32 H 4.940915 4.218815 4.815517 5.690456 6.035510 33 H 3.203843 3.832670 6.120537 4.605651 3.871773 34 H 2.648080 4.578742 5.108112 5.994963 4.136968 35 H 6.393211 4.854220 5.749649 4.886775 6.519111 36 H 6.153597 5.777891 4.341744 6.391547 6.577660 37 H 7.003254 4.628221 5.943310 5.360800 7.591881 38 H 3.702628 5.675479 5.133689 5.598733 3.171081 39 H 4.708127 7.286800 3.369636 7.427930 4.306950 40 H 4.986921 8.486827 2.159289 9.959139 6.266786 41 H 5.781261 9.433176 2.138943 9.846511 5.544542 42 H 1.080659 6.923243 5.139299 8.155131 3.146953 43 H 7.607684 1.079181 9.805857 2.942457 8.489472 44 H 3.132015 8.509067 6.182856 8.500649 1.080530 45 H 9.029559 2.734912 11.337371 2.159060 9.482419 46 H 7.255345 4.024903 8.833416 2.140989 6.933377 47 H 10.735376 5.073705 13.185223 3.402322 10.807255 48 H 9.313698 5.888646 11.124697 3.401640 8.674774 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809171 6.133870 8.073753 7.511008 8.384839 33 H 5.709638 4.866104 6.794020 6.099947 6.965736 34 H 7.037315 6.422642 8.245303 7.725883 8.553217 35 H 6.208845 4.685984 7.148613 5.868609 7.006710 36 H 7.673259 6.362471 8.730073 7.598730 8.701637 37 H 6.500580 5.568192 7.600389 6.816563 7.742300 38 H 6.934410 5.214789 7.774914 6.282924 7.495187 39 H 8.815334 7.018240 9.696787 8.090645 9.378232 40 H 11.126225 10.208073 12.358866 11.536320 12.551062 41 H 11.224212 9.494961 12.156476 10.573939 11.864470 42 H 9.154373 8.433559 10.255892 9.616190 10.469783 43 H 2.921029 4.307774 4.254803 5.307915 5.290328 44 H 9.644717 8.103561 10.338650 8.912536 10.006174 45 H 1.084067 3.396514 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282777 3.277208 0.000000 34 H 9.915880 2.613037 1.778631 0.000000 35 H 8.253163 3.057151 4.231624 4.726588 0.000000 36 H 9.984711 2.502765 4.713980 4.540447 1.774279 37 H 9.057393 2.480726 4.851980 4.875154 1.772862 38 H 8.660215 4.038192 2.586023 3.467531 3.459954 39 H 10.528902 4.291893 4.529120 4.591824 3.529971 40 H 13.912174 4.480253 6.133133 4.639575 6.470626 41 H 13.013088 5.771303 6.598841 6.125002 5.565998 42 H 11.739087 4.899326 3.588769 2.548359 6.825085 43 H 6.630667 5.153880 4.677164 5.364096 5.908646 44 H 10.977163 6.968152 4.766741 5.188992 7.119656 45 H 4.581282 6.841816 5.931525 7.069580 6.667465 46 H 4.598916 5.560690 4.360143 5.905359 3.838130 47 H 2.670946 8.953414 7.691544 9.091798 8.164338 48 H 2.672875 8.037533 6.577135 8.241430 6.090533 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128708 4.680004 2.435965 0.000000 40 H 4.990781 6.172168 6.056490 4.945694 0.000000 41 H 4.505559 6.271606 4.790539 2.501493 4.290932 42 H 6.420809 7.176787 4.530118 5.371955 4.624110 43 H 6.813191 5.588188 6.670869 8.347794 9.325443 44 H 7.261058 8.340704 3.696199 4.694896 7.081787 45 H 7.979170 6.701647 7.472000 9.321994 11.165805 46 H 5.535936 4.965316 4.288063 5.996043 9.448506 47 H 9.713258 8.508910 8.810456 10.755616 13.263535 48 H 7.846803 7.236324 6.354710 8.060390 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240456 0.000000 43 H 10.477863 7.589880 0.000000 44 H 5.812872 4.161989 9.319745 0.000000 45 H 11.661206 9.215472 2.264179 10.139566 0.000000 46 H 8.474595 7.866726 4.773324 7.332968 4.286454 47 H 13.207980 11.078484 4.708025 11.277780 2.455121 48 H 10.516623 10.006887 6.327830 8.855379 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748962 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2983703951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3384 2499. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 -0.000001100 -0.000000879 2 9 0.000000126 -0.000000801 -0.000000309 3 9 -0.000000217 0.000000185 -0.000000123 4 8 0.000000019 0.000000455 -0.000000120 5 7 -0.000000448 -0.000000277 0.000000877 6 7 0.000000197 -0.000000074 -0.000000503 7 7 0.000000557 0.000000413 0.000001367 8 7 0.000000010 -0.000000008 0.000001914 9 7 -0.000000134 0.000001076 0.000000046 10 6 -0.000000092 -0.000000146 0.000000300 11 6 -0.000000074 0.000000074 -0.000000363 12 6 0.000000021 -0.000000591 0.000000260 13 6 -0.000000072 0.000000045 -0.000000208 14 6 0.000000124 0.000000234 -0.000000983 15 6 0.000000066 -0.000000272 -0.000000337 16 6 0.000000086 -0.000000381 0.000000107 17 6 -0.000000037 0.000000507 0.000000085 18 6 -0.000000005 -0.000000318 -0.000000462 19 6 -0.000000015 -0.000000338 -0.000000146 20 6 -0.000000205 0.000000571 0.000000059 21 6 0.000000009 -0.000000991 0.000001035 22 6 0.000000195 -0.000000818 -0.000000506 23 6 0.000000343 0.000000235 -0.000000001 24 6 0.000000002 -0.000000020 -0.000000385 25 6 -0.000000743 -0.000000677 0.000001479 26 6 0.000000222 -0.000000267 -0.000000380 27 6 -0.000000050 0.000000504 -0.000000324 28 6 -0.000000029 -0.000000058 -0.000000150 29 6 -0.000000067 0.000000736 -0.000000093 30 6 -0.000000038 0.000000598 -0.000000275 31 6 -0.000000138 0.000000748 -0.000000021 32 1 0.000000197 -0.000000472 -0.000000668 33 1 0.000000009 -0.000000463 0.000000485 34 1 0.000000003 -0.000000839 0.000000283 35 1 0.000000022 0.000000648 -0.000000799 36 1 0.000000096 0.000000461 -0.000000905 37 1 0.000000103 0.000000240 -0.000001298 38 1 -0.000000075 0.000000592 0.000000492 39 1 -0.000000108 0.000000839 0.000000191 40 1 0.000000129 -0.000000661 -0.000000203 41 1 -0.000000127 0.000000969 0.000000120 42 1 -0.000000055 -0.000000919 0.000001079 43 1 0.000000198 -0.000001076 -0.000000642 44 1 -0.000000243 0.000000317 0.000001929 45 1 0.000000159 -0.000000573 -0.000000582 46 1 0.000000010 0.000000673 -0.000000135 47 1 0.000000067 -0.000000142 -0.000000338 48 1 -0.000000187 0.000001164 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000087 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 42 52 DE= 7.78D-11 DEPred=-3.32D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00149 0.00293 0.00317 0.00456 0.00551 Eigenvalues --- 0.00955 0.00978 0.01199 0.01513 0.01611 Eigenvalues --- 0.01850 0.01908 0.02016 0.02105 0.02126 Eigenvalues --- 0.02173 0.02181 0.02197 0.02215 0.02229 Eigenvalues --- 0.02232 0.02236 0.02251 0.02258 0.02270 Eigenvalues --- 0.02298 0.02308 0.02315 0.02360 0.02519 Eigenvalues --- 0.02550 0.02676 0.02949 0.03902 0.04828 Eigenvalues --- 0.04886 0.04914 0.05428 0.05499 0.05605 Eigenvalues --- 0.05715 0.05915 0.06086 0.06446 0.06554 Eigenvalues --- 0.07503 0.08175 0.08439 0.09409 0.12441 Eigenvalues --- 0.14198 0.15079 0.15374 0.15864 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16014 Eigenvalues --- 0.16029 0.16060 0.16111 0.16706 0.16953 Eigenvalues --- 0.17977 0.19207 0.20572 0.22033 0.22249 Eigenvalues --- 0.22738 0.23096 0.23218 0.24013 0.24120 Eigenvalues --- 0.24425 0.24724 0.24827 0.24940 0.25021 Eigenvalues --- 0.25182 0.25730 0.26132 0.26851 0.27277 Eigenvalues --- 0.27833 0.28725 0.29038 0.29906 0.31311 Eigenvalues --- 0.31994 0.32638 0.33733 0.34409 0.34588 Eigenvalues --- 0.34737 0.34751 0.34932 0.35008 0.35218 Eigenvalues --- 0.35481 0.35516 0.35549 0.35614 0.35653 Eigenvalues --- 0.35693 0.35745 0.35780 0.35922 0.36179 Eigenvalues --- 0.36278 0.40162 0.42289 0.42387 0.42865 Eigenvalues --- 0.43272 0.44220 0.45092 0.46146 0.46462 Eigenvalues --- 0.47031 0.47083 0.47510 0.47827 0.48102 Eigenvalues --- 0.48648 0.49335 0.49597 0.50757 0.52081 Eigenvalues --- 0.52912 0.53372 0.55077 0.56320 0.61181 Eigenvalues --- 0.63956 0.66194 1.29548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.26699861D-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: 0.49862 0.50138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 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0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 0.00000 2.10714 A73 2.07249 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0.00169 D80 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D83 3.13223 0.00000 0.00000 -0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 0.00000 -0.00000 0.00260 D86 -3.13286 0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 0.00000 0.00000 3.13773 D88 0.00227 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02250 -0.00000 -0.00004 -0.00000 -0.00004 -3.02254 D90 0.12005 -0.00000 -0.00004 -0.00000 -0.00004 0.12000 D91 0.12580 -0.00000 -0.00004 -0.00000 -0.00005 0.12575 D92 -3.01484 -0.00000 -0.00004 -0.00000 -0.00005 -3.01489 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D102 0.01528 -0.00000 -0.00000 -0.00000 -0.00001 0.01527 D103 0.00576 0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12726 -0.00000 -0.00001 -0.00000 -0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13823 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D111 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.913099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759725 2.566670 2 9 0 -3.543446 -1.055017 1.754648 3 9 0 -7.013404 -1.082273 -1.381412 4 8 0 -0.862332 0.244485 -1.287211 5 7 0 -2.099032 2.037835 0.691481 6 7 0 1.536902 -1.035407 0.247053 7 7 0 -1.809559 2.731372 -0.433524 8 7 0 -3.459855 3.749822 0.707983 9 7 0 8.612178 1.017413 -1.643661 10 6 0 -1.548993 -0.227372 -0.153783 11 6 0 -0.892897 -1.582420 0.254270 12 6 0 -1.400891 0.801092 0.990618 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803445 -2.536938 -0.940208 15 6 0 0.470511 -1.411097 0.874471 16 6 0 -3.957856 -0.859288 0.478595 17 6 0 -3.517293 -0.278527 -1.772414 18 6 0 2.641099 -0.991994 1.073313 19 6 0 -5.295855 -1.076214 0.211070 20 6 0 -4.853217 -0.484088 -2.093822 21 6 0 -3.086823 2.660114 1.352024 22 6 0 2.395867 -1.350532 2.367412 23 6 0 -5.720539 -0.879313 -1.091551 24 6 0 3.935184 -0.570501 0.506055 25 6 0 -2.652991 3.745243 -0.378289 26 6 0 5.119444 -0.637667 1.247360 27 6 0 3.985955 -0.089346 -0.805795 28 6 0 6.322561 -0.229895 0.699562 29 6 0 5.185189 0.320057 -1.363216 30 6 0 6.361203 0.252934 -0.611905 31 6 0 7.606805 0.676007 -1.183748 32 1 0 -1.543580 -2.021494 1.015023 33 1 0 -0.341155 1.025311 1.121046 34 1 0 -1.805796 0.414228 1.924122 35 1 0 -0.140021 -2.123277 -1.698983 36 1 0 -1.788606 -2.697627 -1.382193 37 1 0 -0.408841 -3.503371 -0.619113 38 1 0 -1.035543 1.201920 -1.363737 39 1 0 -2.814125 0.022693 -2.538477 40 1 0 -5.978575 -1.386731 0.991350 41 1 0 -5.223746 -0.343254 -3.101753 42 1 0 -3.491588 2.291195 2.283629 43 1 0 3.081602 -1.391236 3.199724 44 1 0 -2.680985 4.504529 -1.146564 45 1 0 5.108608 -1.019418 2.261929 46 1 0 3.068355 -0.041264 -1.378714 47 1 0 7.236050 -0.286133 1.280148 48 1 0 5.216738 0.693715 -2.380212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098624 3.575247 6.179241 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122244 4.781459 7 N 5.972406 4.704381 6.520919 2.794750 1.352932 8 N 7.172569 4.918228 6.351569 4.797428 2.187009 9 N 9.349650 12.790727 15.768205 9.512666 11.010186 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091067 6.355015 2.390539 3.840854 12 C 3.691027 2.935885 6.377609 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909611 14 C 3.909403 4.118974 6.393301 2.803603 5.026878 15 C 1.748576 4.124726 7.823435 3.031549 4.304785 16 C 5.218955 1.355860 3.584093 3.730771 3.448749 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401701 5.638661 19 C 6.514865 2.335384 2.342224 4.862635 4.488627 20 C 7.391055 4.105140 2.351971 4.136255 4.658706 21 C 5.970955 3.764679 6.074140 4.212979 1.341372 22 C 1.717605 5.978148 10.132128 5.149389 5.873150 23 C 7.476086 3.587680 1.340416 4.990329 4.980388 24 C 3.983939 7.597609 11.121872 5.186151 6.576440 25 C 7.105458 5.327741 6.582126 4.035828 2.089622 26 C 4.709789 8.687761 12.422324 6.556209 7.718401 27 C 4.970124 8.011259 11.059075 4.883553 6.617689 28 C 6.082373 9.956512 13.524236 7.469604 8.721576 29 C 6.287466 9.370217 12.278947 6.048470 7.760955 30 C 6.764311 10.267103 13.463100 7.255038 8.744157 31 C 8.194884 11.660134 14.726885 8.480754 9.978694 32 H 2.772961 2.341066 6.045164 3.301370 4.109911 33 H 3.318798 3.870903 7.431226 2.584766 2.073611 34 H 3.408560 2.281848 6.347067 3.351358 2.059488 35 H 4.370562 4.965083 6.959018 2.509500 5.183329 36 H 4.781768 3.951886 5.468810 3.085940 5.178908 37 H 3.809012 4.631947 7.075526 3.833853 5.939644 38 H 5.231710 4.594308 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873601 40 H 6.910531 2.573424 2.606446 5.833408 5.183477 41 H 8.348629 5.187932 2.590097 4.760245 5.460957 42 H 5.864599 3.388163 6.100493 4.883944 2.130337 43 H 2.453821 6.789150 11.090150 6.193769 6.699909 44 H 8.045483 6.330041 7.073710 4.634140 3.130760 45 H 4.441693 8.666986 12.657845 7.060167 7.985185 46 H 4.893055 7.386580 10.135362 3.942121 5.942243 47 H 6.784520 10.817295 14.517737 8.512148 9.638004 48 H 7.108815 9.843574 12.398714 6.192862 8.047512 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933863 2.250279 0.000000 9 N 7.605814 10.630837 12.598821 0.000000 10 C 3.215018 2.983340 4.495787 10.344981 0.000000 11 C 2.490622 4.463421 5.935312 10.035325 1.559848 12 C 3.543479 2.433346 3.607524 10.356050 1.545744 13 C 4.661414 3.415419 4.392590 11.794267 1.534859 14 C 3.023476 5.387400 7.021139 10.088718 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502453 4.282520 4.641607 12.885331 2.569405 17 C 5.495089 3.710590 4.731096 12.199185 2.548880 18 C 1.379797 5.995195 7.735627 6.861010 4.432525 19 C 6.832973 5.202641 5.187334 14.186497 3.859096 20 C 6.827683 4.728596 5.264747 13.556327 3.840253 21 C 6.021351 2.196512 1.319623 12.187667 3.601382 22 C 2.309339 6.495598 7.940831 7.767780 4.814544 23 C 7.381508 5.363377 5.456913 14.468213 4.325069 24 C 2.456619 6.692328 8.566947 5.386745 5.534377 25 C 6.387556 1.319986 1.353158 11.659600 4.129272 26 C 3.740778 7.885866 9.651185 4.826643 6.826390 27 C 2.828671 6.456239 8.512980 4.829998 5.574928 28 C 4.874027 8.728365 10.560960 3.505542 7.917674 29 C 4.211917 7.456894 9.528375 3.508449 6.863790 30 C 5.066707 8.540248 10.508260 2.591493 7.937996 31 C 6.466827 9.667227 11.640359 1.157089 9.257730 32 H 3.324382 4.975819 6.088881 10.928998 2.141265 33 H 2.921904 2.735606 4.161715 9.370477 2.157146 34 H 4.010939 3.305702 3.916771 11.028468 2.189815 35 H 2.789729 5.287378 7.162966 9.298817 2.822641 36 H 4.059116 5.511301 6.980795 11.047453 2.769217 37 H 3.259909 6.392846 7.979892 10.142287 3.499807 38 H 3.770643 1.950288 4.081804 9.653545 1.941776 39 H 5.273536 3.574482 4.984772 11.504372 2.711061 40 H 7.560410 6.030733 5.727864 15.020429 4.719814 41 H 7.576274 5.313139 5.863332 13.978922 4.712511 42 H 6.363932 3.225817 2.147385 12.788561 4.007223 43 H 3.351265 7.356619 8.685040 7.736100 5.834638 44 H 7.100959 2.100451 2.148387 11.829734 4.965672 45 H 4.100861 8.318348 9.928693 5.628261 7.126475 46 H 2.444746 5.689898 7.832251 5.650219 4.780689 47 H 5.840290 9.688398 11.446340 3.484483 8.901494 48 H 4.840824 7.570369 9.703607 3.489456 7.181957 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157089 3.091455 1.391306 3.844193 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675399 4.422632 5.905071 4.278551 2.219602 19 C 4.432172 4.393485 2.446658 4.862191 5.814054 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900762 2.535537 3.615911 6.121886 5.427472 22 C 3.916007 4.576070 6.192787 4.752211 2.437116 23 C 5.060802 5.081195 2.790246 5.191188 6.517449 24 C 4.939407 5.530802 7.036635 5.330399 3.584172 25 C 5.646420 3.479898 4.221155 6.572851 6.157396 26 C 6.166606 6.682119 8.333420 6.593429 4.727559 27 C 5.211162 5.747877 7.034557 5.380253 4.114446 28 C 7.354620 7.797394 9.430525 7.667545 5.972630 29 C 6.571058 7.010590 8.300524 6.648691 5.498392 30 C 7.532646 7.944726 9.420315 7.695672 6.299093 31 C 8.911415 9.267259 10.721588 9.006366 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834566 4.233022 3.100831 35 H 2.162070 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245183 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716922 38 H 3.223483 2.416016 2.742485 3.769920 3.755747 39 H 3.750592 3.880418 2.126387 3.626156 4.949021 40 H 5.142538 5.073634 3.421957 5.642328 6.450192 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086883 2.874596 3.923995 6.397664 5.602760 43 H 4.950646 5.457032 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019269 7.290404 7.000796 45 H 6.353402 6.877794 8.607195 6.892671 4.856993 46 H 4.553385 5.128104 6.179796 4.627257 3.701631 47 H 8.295334 8.709916 10.418308 8.638842 6.870417 48 H 7.031993 7.427451 8.542413 6.982358 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729312 4.310805 6.798872 4.487956 4.987987 22 C 6.646709 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798467 1.474481 9.249586 9.165305 25 C 4.861957 4.345266 7.250928 5.529785 5.066684 26 C 9.112491 9.156487 2.509589 10.475909 10.518604 27 C 8.083725 7.567620 2.480818 9.389351 8.941241 28 C 10.302035 10.145726 3.778048 11.659436 11.522396 29 C 9.400978 8.732637 3.759061 10.690193 10.097030 30 C 10.435958 9.960619 4.269541 11.761417 11.335894 31 C 11.783968 11.180484 5.703927 13.095588 12.546959 32 H 2.732619 3.834486 4.309850 3.952146 4.793978 33 H 4.128557 4.489985 3.600782 5.458344 5.742157 34 H 2.888382 4.132011 4.740908 4.163709 5.122267 35 H 4.573334 3.848956 4.086570 5.597076 5.005702 36 H 3.398186 2.998778 5.344247 4.179504 3.846818 37 H 4.559786 4.625170 4.298076 5.519347 5.571652 38 H 4.022770 2.918532 4.926475 5.081355 4.236777 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660751 4.801628 7.060739 4.346300 5.358947 43 H 7.565810 8.337008 2.207954 8.900173 9.581539 44 H 5.748224 4.895787 7.966441 6.310737 5.522879 45 H 9.241573 9.551492 2.739007 10.604814 10.885636 46 H 7.313439 6.601671 2.664370 8.576627 7.966101 47 H 11.237194 11.178219 4.653450 12.602214 12.552817 48 H 9.734360 8.808971 4.626269 10.970961 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043319 8.835299 0.000000 24 C 7.775675 2.538227 9.791869 0.000000 25 C 2.087989 7.680935 5.595097 7.925388 0.000000 26 C 8.844724 3.029945 11.092075 1.398755 9.069917 27 C 7.889227 3.766725 9.742778 1.398227 7.678701 28 C 9.864804 4.410949 12.192869 2.419302 9.875425 29 C 9.015241 4.948613 10.974843 2.418631 8.610403 30 C 9.945689 5.212612 12.144156 2.795255 9.669876 31 C 11.167833 6.623554 13.418107 4.229659 10.739292 32 H 4.940914 4.218814 4.815518 5.690456 6.035510 33 H 3.203845 3.832668 6.120535 4.605639 3.871773 34 H 2.648081 4.578739 5.108106 5.994953 4.136968 35 H 6.393209 4.854218 5.749660 4.886779 6.519109 36 H 6.153592 5.777890 4.341754 6.391551 6.577656 37 H 7.003251 4.628222 5.943316 5.360810 7.591878 38 H 3.702627 5.675478 5.133693 5.598725 3.171079 39 H 4.708116 7.286804 3.369636 7.427935 4.306943 40 H 4.986910 8.486821 2.159289 9.959135 6.266784 41 H 5.781245 9.433179 2.138943 9.846518 5.544533 42 H 1.080659 6.923245 5.139279 8.155122 3.146952 43 H 7.607687 1.079181 9.805855 2.942458 8.489473 44 H 3.132014 8.509065 6.182853 8.500633 1.080530 45 H 9.029505 2.734909 11.337366 2.159061 9.482361 46 H 7.255383 4.024907 8.833427 2.140990 6.933418 47 H 10.735327 5.073703 13.185219 3.402323 10.807199 48 H 9.313723 5.888649 11.124706 3.401640 8.674800 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133868 8.073755 7.511006 8.384839 33 H 5.709605 4.866113 6.793990 6.099952 6.965723 34 H 7.037289 6.422649 8.245279 7.725887 8.553206 35 H 6.208861 4.685973 7.148628 5.868602 7.006714 36 H 7.673274 6.362462 8.730088 7.598723 8.701641 37 H 6.500609 5.568182 7.600415 6.816558 7.742311 38 H 6.934390 5.214797 7.774894 6.282928 7.495177 39 H 8.815336 7.018250 9.696789 8.090654 9.378238 40 H 11.126216 10.208075 12.358857 11.536322 12.551058 41 H 11.224217 9.494971 12.156481 10.573950 11.864478 42 H 9.154341 8.433574 10.255860 9.616200 10.469772 43 H 2.921025 4.307778 4.254801 5.307920 5.290330 44 H 9.644674 8.103573 10.338606 8.912543 10.006152 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282762 3.277208 0.000000 34 H 9.915868 2.613037 1.778631 0.000000 35 H 8.253167 3.057151 4.231623 4.726588 0.000000 36 H 9.984715 2.502766 4.713978 4.540446 1.774279 37 H 9.057405 2.480724 4.851979 4.875152 1.772862 38 H 8.660205 4.038193 2.586022 3.467531 3.459954 39 H 10.528907 4.291893 4.529120 4.591821 3.529982 40 H 13.912171 4.480253 6.133130 4.639570 6.470634 41 H 13.013096 5.771304 6.598841 6.124997 5.566013 42 H 11.739074 4.899325 3.588773 2.548361 6.825084 43 H 6.630669 5.153878 4.677165 5.364095 5.908644 44 H 10.977139 6.968151 4.766740 5.188992 7.119655 45 H 4.581282 6.841822 5.931479 7.069542 6.667491 46 H 4.598915 5.560686 4.360176 5.905382 3.838102 47 H 2.670947 8.953417 7.691504 9.091765 8.164358 48 H 2.672875 8.037530 6.577152 8.241443 6.090516 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128709 4.680008 2.435969 0.000000 40 H 4.990791 6.172171 6.056494 4.945695 0.000000 41 H 4.505568 6.271614 4.790543 2.501493 4.290932 42 H 6.420805 7.176785 4.530117 5.371942 4.624093 43 H 6.813189 5.588186 6.670870 8.347799 9.325436 44 H 7.261054 8.340701 3.696197 4.694891 7.081788 45 H 7.979196 6.701691 7.471973 9.321994 11.165792 46 H 5.535914 4.965286 4.288089 5.996058 9.448514 47 H 9.713278 8.508946 8.810430 10.755616 13.263523 48 H 7.846788 7.236307 6.354723 8.060402 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240436 0.000000 43 H 10.477866 7.589885 0.000000 44 H 5.812865 4.161989 9.319746 0.000000 45 H 11.661209 9.215421 2.264168 10.139505 0.000000 46 H 8.474609 7.866763 4.773331 7.333010 4.286454 47 H 13.207983 11.078439 4.708020 11.277719 2.455119 48 H 10.516636 10.006912 6.327835 8.855406 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987228783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3471 3312. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2430 767. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 -0.000000965 -0.000000607 2 9 0.000000194 -0.000000868 -0.000000016 3 9 0.000000118 0.000000236 -0.000000030 4 8 -0.000000075 0.000000421 0.000000238 5 7 0.000000034 -0.000000419 0.000000981 6 7 0.000000206 -0.000000011 -0.000000306 7 7 -0.000000178 0.000000179 0.000000889 8 7 -0.000000038 -0.000000695 0.000001538 9 7 -0.000000063 0.000001070 0.000000029 10 6 0.000000090 0.000000007 -0.000000067 11 6 0.000000050 -0.000000060 -0.000000604 12 6 0.000000105 -0.000000596 0.000000360 13 6 0.000000193 0.000000068 0.000000081 14 6 0.000000062 0.000000339 -0.000000900 15 6 0.000000058 -0.000000364 -0.000000592 16 6 -0.000000113 -0.000000387 -0.000000214 17 6 -0.000000180 0.000000521 -0.000000089 18 6 0.000000171 -0.000000274 -0.000000502 19 6 -0.000000094 -0.000000319 -0.000000283 20 6 -0.000000139 0.000000541 0.000000125 21 6 -0.000000379 -0.000000314 0.000001239 22 6 0.000000189 -0.000000783 -0.000000769 23 6 -0.000000045 0.000000141 -0.000000029 24 6 0.000000004 -0.000000049 -0.000000386 25 6 -0.000000161 0.000000066 0.000001836 26 6 -0.000000047 -0.000000251 -0.000000565 27 6 0.000000002 0.000000468 -0.000000006 28 6 0.000000040 0.000000050 -0.000000449 29 6 -0.000000075 0.000000755 -0.000000029 30 6 -0.000000015 0.000000532 -0.000000123 31 6 -0.000000215 0.000000751 -0.000000001 32 1 0.000000102 -0.000000504 -0.000000624 33 1 0.000000030 -0.000000447 0.000000447 34 1 0.000000023 -0.000000832 0.000000339 35 1 0.000000024 0.000000652 -0.000000782 36 1 0.000000031 0.000000431 -0.000000955 37 1 0.000000151 0.000000183 -0.000001307 38 1 -0.000000140 0.000000483 0.000000576 39 1 -0.000000102 0.000000857 0.000000163 40 1 0.000000133 -0.000000651 -0.000000239 41 1 -0.000000091 0.000000954 0.000000170 42 1 0.000000005 -0.000001114 0.000001122 43 1 0.000000204 -0.000001096 -0.000000619 44 1 -0.000000256 0.000000276 0.000001922 45 1 0.000000156 -0.000000683 -0.000000540 46 1 -0.000000048 0.000000700 -0.000000116 47 1 0.000000059 -0.000000190 -0.000000403 48 1 -0.000000138 0.000001189 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 Search for a local minimum. Step number 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 42 53 DE= -7.96D-11 DEPred=-2.91D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00122 0.00280 0.00319 0.00452 0.00554 Eigenvalues --- 0.00956 0.00981 0.01178 0.01520 0.01594 Eigenvalues --- 0.01855 0.01914 0.02017 0.02101 0.02126 Eigenvalues --- 0.02173 0.02183 0.02198 0.02215 0.02226 Eigenvalues --- 0.02231 0.02234 0.02246 0.02253 0.02270 Eigenvalues --- 0.02300 0.02307 0.02315 0.02363 0.02520 Eigenvalues --- 0.02549 0.02659 0.02933 0.03902 0.04838 Eigenvalues --- 0.04912 0.04954 0.05494 0.05598 0.05654 Eigenvalues --- 0.05781 0.05928 0.06286 0.06497 0.06608 Eigenvalues --- 0.07650 0.08356 0.08419 0.09394 0.12451 Eigenvalues --- 0.14174 0.15048 0.15473 0.15869 0.15991 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16014 Eigenvalues --- 0.16032 0.16072 0.16110 0.16696 0.16957 Eigenvalues --- 0.17914 0.19146 0.20587 0.22030 0.22257 Eigenvalues --- 0.22766 0.23105 0.23275 0.24096 0.24112 Eigenvalues --- 0.24419 0.24717 0.24834 0.24956 0.25034 Eigenvalues --- 0.25171 0.25738 0.26076 0.26895 0.27464 Eigenvalues --- 0.27901 0.28740 0.29190 0.30264 0.31435 Eigenvalues --- 0.32020 0.32678 0.33773 0.34555 0.34623 Eigenvalues --- 0.34751 0.34813 0.34955 0.35112 0.35226 Eigenvalues --- 0.35486 0.35518 0.35556 0.35625 0.35682 Eigenvalues --- 0.35712 0.35753 0.35782 0.35932 0.36176 Eigenvalues --- 0.36301 0.40293 0.42279 0.42497 0.42869 Eigenvalues --- 0.43273 0.44160 0.45173 0.46227 0.46559 Eigenvalues --- 0.47001 0.47122 0.47642 0.47890 0.48092 Eigenvalues --- 0.48657 0.49409 0.49705 0.50732 0.52189 Eigenvalues --- 0.52947 0.53358 0.54929 0.56322 0.61305 Eigenvalues --- 0.64007 0.66206 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.75590569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60036 0.39964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 -0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94205 0.00000 0.00000 -0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.104355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759726 2.566674 2 9 0 -3.543449 -1.055005 1.754652 3 9 0 -7.013404 -1.082267 -1.381411 4 8 0 -0.862329 0.244479 -1.287210 5 7 0 -2.099028 2.037835 0.691477 6 7 0 1.536901 -1.035410 0.247055 7 7 0 -1.809551 2.731372 -0.433527 8 7 0 -3.459858 3.749817 0.707969 9 7 0 8.612172 1.017429 -1.643660 10 6 0 -1.548992 -0.227374 -0.153782 11 6 0 -0.892898 -1.582422 0.254275 12 6 0 -1.400888 0.801092 0.990617 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803448 -2.536943 -0.940202 15 6 0 0.470511 -1.411100 0.874475 16 6 0 -3.957857 -0.859281 0.478598 17 6 0 -3.517291 -0.278533 -1.772414 18 6 0 2.641099 -0.991997 1.073314 19 6 0 -5.295856 -1.076205 0.211072 20 6 0 -4.853214 -0.484092 -2.093822 21 6 0 -3.086826 2.660111 1.352014 22 6 0 2.395868 -1.350534 2.367413 23 6 0 -5.720538 -0.879309 -1.091549 24 6 0 3.935183 -0.570503 0.506055 25 6 0 -2.652986 3.745240 -0.378297 26 6 0 5.119447 -0.637688 1.247351 27 6 0 3.985949 -0.089325 -0.805787 28 6 0 6.322562 -0.229912 0.699554 29 6 0 5.185181 0.320082 -1.363207 30 6 0 6.361200 0.252941 -0.611904 31 6 0 7.606800 0.676018 -1.183747 32 1 0 -1.543582 -2.021494 1.015029 33 1 0 -0.341151 1.025311 1.121043 34 1 0 -1.805792 0.414231 1.924122 35 1 0 -0.140024 -2.123285 -1.698978 36 1 0 -1.788609 -2.697632 -1.382185 37 1 0 -0.408844 -3.503376 -0.619105 38 1 0 -1.035538 1.201914 -1.363738 39 1 0 -2.814121 0.022682 -2.538478 40 1 0 -5.978578 -1.386716 0.991353 41 1 0 -5.223742 -0.343262 -3.101754 42 1 0 -3.491595 2.291191 2.283616 43 1 0 3.081604 -1.391235 3.199725 44 1 0 -2.680978 4.504526 -1.146573 45 1 0 5.108615 -1.019458 2.261913 46 1 0 3.068345 -0.041229 -1.378699 47 1 0 7.236055 -0.286165 1.280133 48 1 0 5.216726 0.693758 -2.380197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629863 4.257932 6.293238 0.000000 5 N 5.098626 3.575241 6.179239 2.942916 0.000000 6 N 2.557510 5.299357 8.704126 3.122242 4.781457 7 N 5.972407 4.704378 6.520921 2.794752 1.352932 8 N 7.172573 4.918215 6.351553 4.797425 2.187009 9 N 9.349649 12.790724 15.768200 9.512659 11.010173 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840854 12 C 3.691028 2.935883 6.377609 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118978 6.393302 2.803603 5.026878 15 C 1.748577 4.124729 7.823435 3.031549 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222284 9.962090 4.401699 5.638660 19 C 6.514869 2.335384 2.342223 4.862635 4.488623 20 C 7.391056 4.105141 2.351970 4.136254 4.658706 21 C 5.970959 3.764665 6.074127 4.212976 1.341372 22 C 1.717605 5.978152 10.132130 5.149388 5.873151 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597610 11.121870 5.186147 6.576437 25 C 7.105460 5.327734 6.582120 4.035828 2.089622 26 C 4.709789 8.687766 12.422323 6.556209 7.718407 27 C 4.970123 8.011255 11.059070 4.883543 6.617670 28 C 6.082373 9.956515 13.524235 7.469602 8.721579 29 C 6.287465 9.370213 12.278941 6.048460 7.760935 30 C 6.764310 10.267101 13.463096 7.255032 8.744147 31 C 8.194883 11.660132 14.726880 8.480747 9.978683 32 H 2.772962 2.341071 6.045165 3.301370 4.109910 33 H 3.318800 3.870902 7.431226 2.584765 2.073611 34 H 3.408561 2.281846 6.347068 3.351357 2.059488 35 H 4.370561 4.965086 6.959017 2.509499 5.183329 36 H 4.781768 3.951890 5.468810 3.085942 5.178908 37 H 3.809010 4.631953 7.075527 3.833854 5.939644 38 H 5.231709 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329024 3.873604 40 H 6.910535 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460958 42 H 5.864603 3.388143 6.100474 4.883940 2.130337 43 H 2.453822 6.789154 11.090151 6.193768 6.699909 44 H 8.045484 6.330035 7.073706 4.634140 3.130760 45 H 4.441693 8.666993 12.657847 7.060169 7.985200 46 H 4.893054 7.386572 10.135356 3.942106 5.942213 47 H 6.784520 10.817300 14.517736 8.512148 9.638012 48 H 7.108814 9.843567 12.398706 6.192849 8.047483 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630820 12.598810 0.000000 10 C 3.215016 2.983341 4.495783 10.344976 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543477 2.433346 3.607524 10.356041 1.545744 13 C 4.661412 3.415421 4.392581 11.794261 1.534859 14 C 3.023477 5.387402 7.021134 10.088722 2.551157 15 C 1.293053 4.906080 6.489267 8.861455 2.556738 16 C 5.502454 4.282520 4.641594 12.885327 2.569405 17 C 5.495087 3.710596 4.731089 12.199179 2.548880 18 C 1.379797 5.995192 7.735628 6.861009 4.432524 19 C 6.832974 5.202641 5.187319 14.186493 3.859096 20 C 6.827681 4.728601 5.264737 13.556321 3.840253 21 C 6.021351 2.196512 1.319623 12.187658 3.601378 22 C 2.309339 6.495596 7.940835 7.767779 4.814544 23 C 7.381508 5.363379 5.456899 14.468207 4.325070 24 C 2.456619 6.692321 8.566946 5.386745 5.534374 25 C 6.387554 1.319986 1.353158 11.659584 4.129271 26 C 3.740777 7.885869 9.651197 4.826643 6.826391 27 C 2.828672 6.456216 8.512961 4.829998 5.574920 28 C 4.874026 8.728364 10.560969 3.505541 7.917673 29 C 4.211917 7.456869 9.528355 3.508449 6.863782 30 C 5.066707 8.540235 10.508253 2.591493 7.937991 31 C 6.466827 9.667211 11.640350 1.157089 9.257724 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921902 2.735604 4.161717 9.370467 2.157146 34 H 4.010937 3.305702 3.916771 11.028459 2.189815 35 H 2.789730 5.287380 7.162961 9.298821 2.822641 36 H 4.059116 5.511304 6.980789 11.047457 2.769218 37 H 3.259910 6.392847 7.979888 10.142294 3.499807 38 H 3.770639 1.950290 4.081801 9.653533 1.941776 39 H 5.273533 3.574490 4.984769 11.504364 2.711061 40 H 7.560412 6.030731 5.727846 15.020426 4.719814 41 H 7.576272 5.313145 5.863324 13.978914 4.712511 42 H 6.363932 3.225818 2.147385 12.788555 4.007217 43 H 3.351265 7.356616 8.685044 7.736098 5.834638 44 H 7.100957 2.100451 2.148387 11.829716 4.965672 45 H 4.100859 8.318361 9.928718 5.628261 7.126479 46 H 2.444748 5.689863 7.832219 5.650219 4.780677 47 H 5.840288 9.688402 11.446356 3.484483 8.901495 48 H 4.840825 7.570334 9.703575 3.489456 7.181946 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480141 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675399 4.422630 5.905070 4.278552 2.219602 19 C 4.432173 4.393485 2.446658 4.862193 5.814056 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900759 2.535537 3.615902 6.121882 5.427472 22 C 3.916007 4.576070 6.192788 4.752211 2.437116 23 C 5.060802 5.081195 2.790246 5.191188 6.517449 24 C 4.939407 5.530798 7.036632 5.330400 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166605 6.682123 8.333420 6.593424 4.727558 27 C 5.211162 5.747862 7.034550 5.380262 4.114446 28 C 7.354619 7.797395 9.430524 7.667542 5.972630 29 C 6.571059 7.010575 8.300517 6.648699 5.498393 30 C 7.532646 7.944718 9.420311 7.695674 6.299092 31 C 8.911415 9.267251 10.721583 9.006369 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100831 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626151 4.949018 40 H 5.142541 5.073633 3.421957 5.642331 6.450194 41 H 5.617353 5.715878 3.420722 5.387351 7.026748 42 H 5.086878 2.874596 3.923983 6.397657 5.602760 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353400 6.877806 8.607198 6.892661 4.856992 46 H 4.553386 5.128080 6.179786 4.627272 3.701632 47 H 8.295332 8.709921 10.418308 8.638836 6.870416 48 H 7.031994 7.427430 8.542404 6.982371 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729299 4.310798 6.798874 4.487941 4.987978 22 C 6.646711 7.297452 1.365057 7.992977 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798464 1.474481 9.249585 9.165302 25 C 4.861952 4.345266 7.250926 5.529778 5.066683 26 C 9.112493 9.156485 2.509588 10.475911 10.518603 27 C 8.083720 7.567613 2.480818 9.389347 8.941234 28 C 10.302036 10.145723 3.778048 11.659437 11.522393 29 C 9.400972 8.732629 3.759061 10.690187 10.097023 30 C 10.435955 9.960614 4.269541 11.761414 11.335889 31 C 11.783964 11.180478 5.703927 13.095584 12.546953 32 H 2.732622 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600781 5.458344 5.742157 34 H 2.888383 4.132013 4.740906 4.163710 5.122269 35 H 4.573335 3.848953 4.086570 5.597077 5.005699 36 H 3.398188 2.998776 5.344247 4.179507 3.846816 37 H 4.559789 4.625168 4.298076 5.519351 5.571651 38 H 4.022770 2.918533 4.926472 5.081354 4.236778 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660733 4.801617 7.060743 4.346280 5.358933 43 H 7.565812 8.337007 2.207954 8.900175 9.581539 44 H 5.748219 4.895789 7.966439 6.310732 5.522879 45 H 9.241578 9.551492 2.739006 10.604818 10.885636 46 H 7.313431 6.601661 2.664370 8.576620 7.966093 47 H 11.237196 11.178217 4.653450 12.602216 12.552815 48 H 9.734352 8.808961 4.626268 10.970953 10.142634 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043306 8.835300 0.000000 24 C 7.775675 2.538227 9.791867 0.000000 25 C 2.087989 7.680936 5.595093 7.925383 0.000000 26 C 8.844736 3.029946 11.092074 1.398755 9.069924 27 C 7.889211 3.766724 9.742773 1.398227 7.678679 28 C 9.864812 4.410950 12.192868 2.419302 9.875428 29 C 9.015224 4.948611 10.974837 2.418631 8.610379 30 C 9.945684 5.212612 12.144153 2.795255 9.669865 31 C 11.167826 6.623553 13.418102 4.229659 10.739278 32 H 4.940909 4.218815 4.815519 5.690457 6.035508 33 H 3.203849 3.832669 6.120535 4.605635 3.871772 34 H 2.648081 4.578739 5.108107 5.994949 4.136968 35 H 6.393205 4.854218 5.749660 4.886779 6.519108 36 H 6.153586 5.777890 4.341754 6.391551 6.577655 37 H 7.003246 4.628221 5.943317 5.360812 7.591877 38 H 3.702625 5.675477 5.133693 5.598719 3.171079 39 H 4.708112 7.286802 3.369637 7.427931 4.306946 40 H 4.986894 8.486825 2.159289 9.959135 6.266776 41 H 5.781237 9.433178 2.138943 9.846514 5.544533 42 H 1.080659 6.923251 5.139261 8.155124 3.146952 43 H 7.607692 1.079181 9.805856 2.942458 8.489473 44 H 3.132014 8.509065 6.182850 8.500628 1.080530 45 H 9.029529 2.734910 11.337367 2.159060 9.482379 46 H 7.255354 4.024906 8.833420 2.140989 6.933383 47 H 10.735342 5.073703 13.185219 3.402323 10.807209 48 H 9.313695 5.888648 11.124698 3.401640 8.674764 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073755 7.511007 8.384840 33 H 5.709611 4.866096 6.793991 6.099934 6.965714 34 H 7.037293 6.422635 8.245280 7.725873 8.553199 35 H 6.208856 4.685982 7.148625 5.868611 7.006717 36 H 7.673270 6.362470 8.730085 7.598731 8.701643 37 H 6.500602 5.568195 7.600412 6.816571 7.742316 38 H 6.934390 5.214781 7.774892 6.282911 7.495168 39 H 8.815333 7.018241 9.696785 8.090645 9.378231 40 H 11.126218 10.208072 12.358859 11.536318 12.551057 41 H 11.224214 9.494965 12.156477 10.573942 11.864472 42 H 9.154356 8.433560 10.255872 9.616186 10.469770 43 H 2.921027 4.307776 4.254802 5.307918 5.290329 44 H 9.644681 8.103549 10.338608 8.912517 10.006139 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282753 3.277209 0.000000 34 H 9.915860 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726587 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057411 2.480725 4.851979 4.875152 1.772862 38 H 8.660194 4.038193 2.586020 3.467530 3.459954 39 H 10.528900 4.291892 4.529121 4.591823 3.529976 40 H 13.912168 4.480256 6.133129 4.639570 6.470636 41 H 13.013089 5.771304 6.598841 6.124999 5.566009 42 H 11.739070 4.899318 3.588777 2.548362 6.825078 43 H 6.630668 5.153879 4.677165 5.364095 5.908644 44 H 10.977123 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841821 5.931493 7.069553 6.667481 46 H 4.598915 5.560688 4.360148 5.905361 3.838120 47 H 2.670946 8.953416 7.691510 9.091770 8.164352 48 H 2.672875 8.037531 6.577128 8.241424 6.090530 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128705 4.680004 2.435972 0.000000 40 H 4.990794 6.172176 6.056493 4.945695 0.000000 41 H 4.505565 6.271612 4.790545 2.501494 4.290932 42 H 6.420796 7.176778 4.530114 5.371935 4.624070 43 H 6.813189 5.588186 6.670868 8.347796 9.325440 44 H 7.261054 8.340701 3.696197 4.694895 7.081781 45 H 7.979186 6.701676 7.471978 9.321993 11.165798 46 H 5.535928 4.965309 4.288063 5.996047 9.448508 47 H 9.713273 8.508938 8.810430 10.755613 13.263526 48 H 7.846800 7.236326 6.354700 8.060391 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240424 0.000000 43 H 10.477865 7.589892 0.000000 44 H 5.812867 4.161989 9.319745 0.000000 45 H 11.661208 9.215447 2.264173 10.139523 0.000000 46 H 8.474601 7.866737 4.773328 7.332972 4.286454 47 H 13.207980 11.078457 4.708022 11.277728 2.455120 48 H 10.516626 10.006888 6.327833 8.855366 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991950373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3449 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3521. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000222 -0.000001001 -0.000000770 2 9 0.000000135 -0.000000858 -0.000000258 3 9 -0.000000082 0.000000196 -0.000000088 4 8 -0.000000061 0.000000478 0.000000202 5 7 -0.000000099 -0.000000286 0.000000878 6 7 -0.000000071 0.000000007 -0.000000382 7 7 -0.000000269 -0.000000008 0.000001331 8 7 -0.000000156 -0.000000308 0.000001711 9 7 -0.000000234 0.000000977 0.000000104 10 6 -0.000000028 -0.000000056 0.000000059 11 6 0.000000097 -0.000000078 -0.000000565 12 6 -0.000000005 -0.000000423 0.000000409 13 6 -0.000000053 -0.000000003 0.000000010 14 6 0.000000054 0.000000300 -0.000000884 15 6 0.000000096 -0.000000328 -0.000000532 16 6 0.000000151 -0.000000368 -0.000000164 17 6 -0.000000015 0.000000534 0.000000162 18 6 0.000000160 -0.000000330 -0.000000427 19 6 0.000000033 -0.000000346 -0.000000155 20 6 -0.000000079 0.000000599 0.000000028 21 6 0.000000087 -0.000000838 0.000001178 22 6 0.000000140 -0.000000788 -0.000000579 23 6 0.000000036 0.000000155 0.000000002 24 6 0.000000061 -0.000000016 -0.000000350 25 6 -0.000000128 -0.000000012 0.000001467 26 6 0.000000069 -0.000000197 -0.000000451 27 6 -0.000000043 0.000000450 -0.000000166 28 6 -0.000000023 0.000000042 -0.000000253 29 6 -0.000000131 0.000000716 -0.000000149 30 6 -0.000000119 0.000000487 -0.000000093 31 6 0.000000203 0.000000927 -0.000000188 32 1 0.000000138 -0.000000451 -0.000000679 33 1 -0.000000038 -0.000000456 0.000000442 34 1 0.000000068 -0.000000828 0.000000270 35 1 0.000000021 0.000000645 -0.000000788 36 1 0.000000055 0.000000439 -0.000000947 37 1 0.000000137 0.000000205 -0.000001322 38 1 -0.000000115 0.000000466 0.000000538 39 1 -0.000000146 0.000000861 0.000000166 40 1 0.000000108 -0.000000677 -0.000000232 41 1 -0.000000123 0.000000967 0.000000127 42 1 -0.000000011 -0.000001041 0.000001092 43 1 0.000000217 -0.000001111 -0.000000629 44 1 -0.000000288 0.000000352 0.000001900 45 1 0.000000140 -0.000000599 -0.000000535 46 1 -0.000000061 0.000000613 -0.000000161 47 1 0.000000075 -0.000000112 -0.000000366 48 1 -0.000000121 0.000001105 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000084 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 42 54 DE= 3.37D-11 DEPred=-1.10D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00106 0.00319 0.00324 0.00438 0.00551 Eigenvalues --- 0.00976 0.01040 0.01239 0.01504 0.01658 Eigenvalues --- 0.01843 0.01915 0.02023 0.02099 0.02124 Eigenvalues --- 0.02174 0.02185 0.02192 0.02215 0.02228 Eigenvalues --- 0.02234 0.02237 0.02250 0.02263 0.02276 Eigenvalues --- 0.02301 0.02312 0.02326 0.02381 0.02526 Eigenvalues --- 0.02552 0.02671 0.02959 0.03908 0.04303 Eigenvalues --- 0.04873 0.04932 0.05497 0.05591 0.05655 Eigenvalues --- 0.05718 0.05887 0.06168 0.06473 0.06586 Eigenvalues --- 0.07484 0.08191 0.08493 0.09393 0.12483 Eigenvalues --- 0.13898 0.14940 0.15384 0.15930 0.15992 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16015 Eigenvalues --- 0.16032 0.16087 0.16111 0.16691 0.17076 Eigenvalues --- 0.17910 0.19094 0.20661 0.22038 0.22244 Eigenvalues --- 0.22814 0.22985 0.23243 0.24072 0.24124 Eigenvalues --- 0.24456 0.24742 0.24856 0.24990 0.25020 Eigenvalues --- 0.25148 0.25749 0.26035 0.26944 0.27511 Eigenvalues --- 0.27742 0.28692 0.28935 0.29775 0.31539 Eigenvalues --- 0.32079 0.32707 0.33816 0.34530 0.34599 Eigenvalues --- 0.34722 0.34755 0.34925 0.35043 0.35248 Eigenvalues --- 0.35513 0.35521 0.35560 0.35617 0.35652 Eigenvalues --- 0.35700 0.35761 0.35785 0.35942 0.36171 Eigenvalues --- 0.36375 0.40562 0.42315 0.42527 0.42865 Eigenvalues --- 0.43240 0.44235 0.45076 0.46067 0.46321 Eigenvalues --- 0.46891 0.47103 0.47726 0.47924 0.48094 Eigenvalues --- 0.48673 0.49405 0.49837 0.50815 0.52283 Eigenvalues --- 0.52879 0.53351 0.54883 0.56356 0.61360 Eigenvalues --- 0.63736 0.66399 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.77350403D-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: 0.24100 0.75900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.215707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759728 2.566671 2 9 0 -3.543447 -1.055010 1.754650 3 9 0 -7.013405 -1.082266 -1.381409 4 8 0 -0.862330 0.244481 -1.287212 5 7 0 -2.099029 2.037834 0.691479 6 7 0 1.536902 -1.035410 0.247053 7 7 0 -1.809555 2.731370 -0.433526 8 7 0 -3.459854 3.749819 0.707978 9 7 0 8.612175 1.017425 -1.643658 10 6 0 -1.548992 -0.227374 -0.153784 11 6 0 -0.892898 -1.582422 0.254271 12 6 0 -1.400887 0.801090 0.990616 13 6 0 -3.031319 -0.457729 -0.478490 14 6 0 -0.803447 -2.536942 -0.940207 15 6 0 0.470511 -1.411101 0.874471 16 6 0 -3.957856 -0.859283 0.478597 17 6 0 -3.517293 -0.278530 -1.772415 18 6 0 2.641098 -0.991997 1.073312 19 6 0 -5.295855 -1.076207 0.211072 20 6 0 -4.853216 -0.484088 -2.093821 21 6 0 -3.086821 2.660112 1.352021 22 6 0 2.395867 -1.350534 2.367412 23 6 0 -5.720539 -0.879309 -1.091549 24 6 0 3.935183 -0.570502 0.506054 25 6 0 -2.652988 3.745241 -0.378292 26 6 0 5.119444 -0.637673 1.247358 27 6 0 3.985953 -0.089340 -0.805793 28 6 0 6.322560 -0.229897 0.699560 29 6 0 5.185185 0.320066 -1.363212 30 6 0 6.361201 0.252939 -0.611903 31 6 0 7.606802 0.676015 -1.183746 32 1 0 -1.543582 -2.021496 1.015024 33 1 0 -0.341151 1.025310 1.121042 34 1 0 -1.805791 0.414228 1.924122 35 1 0 -0.140024 -2.123283 -1.698983 36 1 0 -1.788609 -2.697630 -1.382191 37 1 0 -0.408844 -3.503375 -0.619112 38 1 0 -1.035541 1.201916 -1.363739 39 1 0 -2.814124 0.022687 -2.538478 40 1 0 -5.978576 -1.386720 0.991353 41 1 0 -5.223745 -0.343256 -3.101752 42 1 0 -3.491586 2.291193 2.283626 43 1 0 3.081602 -1.391237 3.199723 44 1 0 -2.680982 4.504526 -1.146568 45 1 0 5.108609 -1.019429 2.261925 46 1 0 3.068352 -0.041255 -1.378710 47 1 0 7.236050 -0.286138 1.280145 48 1 0 5.216733 0.693729 -2.380206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098624 3.575242 6.179239 2.942916 0.000000 6 N 2.557510 5.299356 8.704127 3.122243 4.781457 7 N 5.972406 4.704378 6.520917 2.794751 1.352932 8 N 7.172569 4.918220 6.351560 4.797427 2.187009 9 N 9.349650 12.790723 15.768203 9.512662 11.010176 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355015 2.390539 3.840854 12 C 3.691026 2.935884 6.377609 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118977 6.393303 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730772 3.448746 17 C 6.256456 3.611619 3.608557 2.749143 3.667123 18 C 2.536731 6.222282 9.962091 4.401700 5.638659 19 C 6.514866 2.335384 2.342223 4.862635 4.488624 20 C 7.391055 4.105141 2.351970 4.136255 4.658706 21 C 5.970955 3.764671 6.074134 4.212978 1.341372 22 C 1.717605 5.978148 10.132128 5.149388 5.873149 23 C 7.476086 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597608 11.121871 5.186148 6.576436 25 C 7.105459 5.327735 6.582120 4.035828 2.089622 26 C 4.709789 8.687761 12.422323 6.556208 7.718399 27 C 4.970123 8.011257 11.059074 4.883549 6.617680 28 C 6.082373 9.956511 13.524235 7.469601 8.721572 29 C 6.287466 9.370214 12.278945 6.048465 7.760945 30 C 6.764311 10.267100 13.463098 7.255034 8.744149 31 C 8.194883 11.660131 14.726883 8.480750 9.978685 32 H 2.772962 2.341068 6.045165 3.301370 4.109910 33 H 3.318799 3.870902 7.431226 2.584765 2.073611 34 H 3.408558 2.281847 6.347068 3.351357 2.059488 35 H 4.370562 4.965086 6.959019 2.509499 5.183329 36 H 4.781768 3.951889 5.468812 3.085941 5.178909 37 H 3.809012 4.631951 7.075528 3.833853 5.939644 38 H 5.231710 4.594307 6.399427 0.975981 2.460425 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910532 2.573424 2.606446 5.833408 5.183473 41 H 8.348629 5.187932 2.590097 4.760245 5.460957 42 H 5.864598 3.388153 6.100485 4.883943 2.130337 43 H 2.453821 6.789150 11.090149 6.193768 6.699907 44 H 8.045483 6.330035 7.073704 4.634141 3.130760 45 H 4.441693 8.666986 12.657845 7.060166 7.985186 46 H 4.893055 7.386577 10.135361 3.942116 5.942231 47 H 6.784519 10.817294 14.517736 8.512146 9.638001 48 H 7.108814 9.843570 12.398712 6.192857 8.047499 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630827 12.598811 0.000000 10 C 3.215017 2.983340 4.495786 10.344977 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543477 2.433346 3.607524 10.356042 1.545744 13 C 4.661413 3.415418 4.392585 11.794263 1.534859 14 C 3.023477 5.387401 7.021137 10.088722 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556738 16 C 5.502454 4.282518 4.641599 12.885328 2.569405 17 C 5.495088 3.710591 4.731093 12.199183 2.548880 18 C 1.379797 5.995193 7.735625 6.861010 4.432524 19 C 6.832974 5.202638 5.187325 14.186494 3.859096 20 C 6.827683 4.728596 5.264742 13.556325 3.840253 21 C 6.021350 2.196512 1.319623 12.187658 3.601381 22 C 2.309339 6.495597 7.940830 7.767779 4.814543 23 C 7.381508 5.363375 5.456905 14.468210 4.325070 24 C 2.456619 6.692324 8.566943 5.386745 5.534374 25 C 6.387555 1.319986 1.353158 11.659589 4.129271 26 C 3.740777 7.885864 9.651184 4.826643 6.826388 27 C 2.828672 6.456230 8.512971 4.829998 5.574924 28 C 4.874027 8.728361 10.560958 3.505541 7.917672 29 C 4.211917 7.456883 9.528365 3.508449 6.863786 30 C 5.066707 8.540240 10.508253 2.591493 7.937993 31 C 6.466827 9.667218 11.640350 1.157089 9.257726 32 H 3.324383 4.975819 6.088879 10.928999 2.141265 33 H 2.921901 2.735606 4.161716 9.370468 2.157146 34 H 4.010936 3.305702 3.916771 11.028459 2.189815 35 H 2.789731 5.287379 7.162964 9.298821 2.822641 36 H 4.059117 5.511302 6.980793 11.047457 2.769218 37 H 3.259910 6.392846 7.979890 10.142292 3.499807 38 H 3.770642 1.950289 4.081803 9.653538 1.941776 39 H 5.273535 3.574485 4.984772 11.504369 2.711062 40 H 7.560411 6.030729 5.727853 15.020427 4.719814 41 H 7.576274 5.313140 5.863329 13.978919 4.712511 42 H 6.363930 3.225818 2.147385 12.788552 4.007221 43 H 3.351265 7.356617 8.685039 7.736099 5.834637 44 H 7.100959 2.100451 2.148387 11.829724 4.965672 45 H 4.100860 8.318350 9.928697 5.628261 7.126475 46 H 2.444747 5.689886 7.832239 5.650219 4.780685 47 H 5.840289 9.688395 11.446339 3.484483 8.901492 48 H 4.840824 7.570355 9.703594 3.489456 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675399 4.422629 5.905070 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900761 2.535537 3.615907 6.121885 5.427471 22 C 3.916007 4.576068 6.192787 4.752212 2.437116 23 C 5.060802 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530797 7.036633 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166606 6.682116 8.333419 6.593429 4.727559 27 C 5.211162 5.747869 7.034553 5.380258 4.114446 28 C 7.354620 7.797390 9.430523 7.667546 5.972630 29 C 6.571058 7.010581 8.300521 6.648695 5.498392 30 C 7.532646 7.944719 9.420312 7.695674 6.299093 31 C 8.911415 9.267252 10.721585 9.006369 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755747 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142540 5.073633 3.421957 5.642331 6.450193 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086881 2.874596 3.923991 6.397662 5.602759 43 H 4.950646 5.457029 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353402 6.877794 8.607195 6.892670 4.856993 46 H 4.553385 5.128094 6.179792 4.627263 3.701632 47 H 8.295333 8.709912 10.418306 8.638842 6.870416 48 H 7.031993 7.427441 8.542409 6.982364 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729305 4.310803 6.798870 4.487948 4.987984 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798466 1.474481 9.249585 9.165303 25 C 4.861953 4.345266 7.250926 5.529779 5.066682 26 C 9.112490 9.156485 2.509588 10.475909 10.518603 27 C 8.083722 7.567618 2.480818 9.389349 8.941239 28 C 10.302034 10.145724 3.778047 11.659435 11.522394 29 C 9.400975 8.732634 3.759061 10.690190 10.097027 30 C 10.435956 9.960617 4.269541 11.761415 11.335892 31 C 11.783965 11.180481 5.703927 13.095585 12.546957 32 H 2.732620 3.834486 4.309851 3.952147 4.793978 33 H 4.128557 4.489985 3.600780 5.458344 5.742157 34 H 2.888383 4.132013 4.740904 4.163710 5.122269 35 H 4.573335 3.848954 4.086572 5.597078 5.005701 36 H 3.398188 2.998778 5.344248 4.179507 3.846818 37 H 4.559789 4.625169 4.298077 5.519351 5.571652 38 H 4.022769 2.918532 4.926474 5.081354 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660743 4.801625 7.060737 4.346292 5.358943 43 H 7.565810 8.337007 2.207954 8.900173 9.581538 44 H 5.748219 4.895787 7.966440 6.310731 5.522877 45 H 9.241574 9.551492 2.739007 10.604814 10.885636 46 H 7.313436 6.601667 2.664370 8.576625 7.966098 47 H 11.237193 11.178218 4.653449 12.602213 12.552816 48 H 9.734356 8.808967 4.626268 10.970958 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043313 8.835299 0.000000 24 C 7.775672 2.538227 9.791868 0.000000 25 C 2.087989 7.680934 5.595093 7.925384 0.000000 26 C 8.844723 3.029945 11.092074 1.398755 9.069916 27 C 7.889219 3.766724 9.742776 1.398227 7.678692 28 C 9.864801 4.410949 12.192868 2.419302 9.875422 29 C 9.015231 4.948612 10.974841 2.418631 8.610393 30 C 9.945682 5.212612 12.144155 2.795255 9.669868 31 C 11.167825 6.623554 13.418105 4.229659 10.739283 32 H 4.940912 4.218814 4.815518 5.690456 6.035509 33 H 3.203847 3.832667 6.120535 4.605634 3.871773 34 H 2.648081 4.578736 5.108107 5.994948 4.136967 35 H 6.393208 4.854219 5.749661 4.886781 6.519109 36 H 6.153591 5.777891 4.341756 6.391552 6.577656 37 H 7.003249 4.628222 5.943318 5.360812 7.591878 38 H 3.702626 5.675478 5.133692 5.598722 3.171080 39 H 4.708116 7.286803 3.369636 7.427934 4.306945 40 H 4.986901 8.486822 2.159289 9.959134 6.266777 41 H 5.781243 9.433178 2.138943 9.846516 5.544532 42 H 1.080659 6.923243 5.139272 8.155119 3.146952 43 H 7.607685 1.079181 9.805854 2.942458 8.489472 44 H 3.132014 8.509064 6.182848 8.500630 1.080530 45 H 9.029508 2.734909 11.337365 2.159060 9.482363 46 H 7.255372 4.024907 8.833425 2.140989 6.933406 47 H 10.735325 5.073703 13.185218 3.402322 10.807197 48 H 9.313710 5.888648 11.124703 3.401640 8.674785 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133869 8.073755 7.511007 8.384840 33 H 5.709603 4.866104 6.793985 6.099941 6.965715 34 H 7.037286 6.422641 8.245274 7.725878 8.553199 35 H 6.208861 4.685978 7.148629 5.868607 7.006718 36 H 7.673275 6.362466 8.730089 7.598727 8.701644 37 H 6.500609 5.568188 7.600417 6.816564 7.742316 38 H 6.934389 5.214791 7.774891 6.282921 7.495172 39 H 8.815335 7.018247 9.696787 8.090651 9.378235 40 H 11.126215 10.208074 12.358856 11.536320 12.551057 41 H 11.224215 9.494969 12.156479 10.573947 11.864476 42 H 9.154340 8.433566 10.255857 9.616191 10.469765 43 H 2.921026 4.307777 4.254801 5.307919 5.290329 44 H 9.644674 8.103564 10.338603 8.912533 10.006145 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282754 3.277209 0.000000 34 H 9.915860 2.613037 1.778631 0.000000 35 H 8.253171 3.057151 4.231622 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057410 2.480725 4.851979 4.875152 1.772862 38 H 8.660199 4.038193 2.586021 3.467531 3.459954 39 H 10.528904 4.291892 4.529121 4.591823 3.529979 40 H 13.912168 4.480254 6.133129 4.639570 6.470636 41 H 13.013094 5.771303 6.598841 6.124998 5.566011 42 H 11.739066 4.899322 3.588774 2.548361 6.825081 43 H 6.630668 5.153878 4.677163 5.364092 5.908645 44 H 10.977130 6.968150 4.766740 5.188991 7.119655 45 H 4.581282 6.841822 5.931479 7.069541 6.667490 46 H 4.598915 5.560687 4.360164 5.905373 3.838109 47 H 2.670947 8.953417 7.691500 9.091760 8.164359 48 H 2.672875 8.037530 6.577140 8.241433 6.090523 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435970 0.000000 40 H 4.990794 6.172175 6.056492 4.945695 0.000000 41 H 4.505567 6.271613 4.790543 2.501493 4.290932 42 H 6.420802 7.176782 4.530116 5.371942 4.624082 43 H 6.813190 5.588187 6.670869 8.347798 9.325436 44 H 7.261054 8.340702 3.696198 4.694893 7.081781 45 H 7.979195 6.701689 7.471973 9.321994 11.165793 46 H 5.535920 4.965294 4.288080 5.996055 9.448512 47 H 9.713279 8.508947 8.810428 10.755615 13.263522 48 H 7.846794 7.236315 6.354714 8.060398 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240433 0.000000 43 H 10.477865 7.589883 0.000000 44 H 5.812864 4.161989 9.319745 0.000000 45 H 11.661208 9.215424 2.264169 10.139508 0.000000 46 H 8.474606 7.866753 4.773330 7.332998 4.286454 47 H 13.207982 11.078437 4.708020 11.277718 2.455119 48 H 10.516633 10.006900 6.327834 8.855391 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990839567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3631 843. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2841 2642. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000000991 -0.000000727 2 9 0.000000084 -0.000000839 -0.000000305 3 9 -0.000000090 0.000000198 -0.000000093 4 8 -0.000000101 0.000000456 0.000000165 5 7 -0.000000096 -0.000000366 0.000000946 6 7 -0.000000079 -0.000000033 -0.000000465 7 7 -0.000000121 0.000000094 0.000001393 8 7 -0.000000201 -0.000000380 0.000001670 9 7 -0.000000171 0.000001034 0.000000066 10 6 -0.000000040 -0.000000036 0.000000055 11 6 0.000000108 -0.000000164 -0.000000518 12 6 -0.000000033 -0.000000375 0.000000437 13 6 -0.000000098 0.000000013 -0.000000023 14 6 0.000000077 0.000000310 -0.000000901 15 6 0.000000138 -0.000000284 -0.000000544 16 6 0.000000154 -0.000000355 -0.000000109 17 6 -0.000000009 0.000000503 0.000000169 18 6 0.000000059 -0.000000336 -0.000000450 19 6 0.000000120 -0.000000325 -0.000000081 20 6 -0.000000032 0.000000599 0.000000027 21 6 0.000000043 -0.000000845 0.000001151 22 6 0.000000140 -0.000000829 -0.000000493 23 6 -0.000000002 0.000000159 -0.000000040 24 6 0.000000079 -0.000000016 -0.000000343 25 6 -0.000000205 0.000000022 0.000001452 26 6 0.000000161 -0.000000280 -0.000000400 27 6 -0.000000042 0.000000533 -0.000000254 28 6 0.000000027 -0.000000010 -0.000000351 29 6 -0.000000042 0.000000811 -0.000000063 30 6 -0.000000033 0.000000539 -0.000000156 31 6 -0.000000059 0.000000804 -0.000000049 32 1 0.000000147 -0.000000450 -0.000000694 33 1 -0.000000014 -0.000000463 0.000000445 34 1 0.000000084 -0.000000832 0.000000242 35 1 0.000000017 0.000000646 -0.000000783 36 1 0.000000068 0.000000454 -0.000000927 37 1 0.000000125 0.000000228 -0.000001310 38 1 -0.000000110 0.000000478 0.000000535 39 1 -0.000000124 0.000000838 0.000000170 40 1 0.000000093 -0.000000662 -0.000000227 41 1 -0.000000137 0.000000952 0.000000117 42 1 -0.000000018 -0.000001049 0.000001052 43 1 0.000000204 -0.000001112 -0.000000643 44 1 -0.000000267 0.000000351 0.000001898 45 1 0.000000147 -0.000000669 -0.000000610 46 1 -0.000000091 0.000000689 -0.000000116 47 1 0.000000066 -0.000000192 -0.000000404 48 1 -0.000000154 0.000001181 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000053 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 42 55 DE= -4.96D-11 DEPred=-2.22D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00118 0.00221 0.00323 0.00459 0.00546 Eigenvalues --- 0.00952 0.00984 0.01168 0.01510 0.01608 Eigenvalues --- 0.01854 0.01910 0.02016 0.02107 0.02126 Eigenvalues --- 0.02173 0.02179 0.02194 0.02215 0.02227 Eigenvalues --- 0.02233 0.02234 0.02248 0.02259 0.02271 Eigenvalues --- 0.02300 0.02309 0.02317 0.02368 0.02526 Eigenvalues --- 0.02552 0.02645 0.02941 0.03906 0.04815 Eigenvalues --- 0.04921 0.05065 0.05496 0.05604 0.05676 Eigenvalues --- 0.05876 0.05972 0.06301 0.06542 0.06827 Eigenvalues --- 0.07625 0.08287 0.08429 0.09367 0.12388 Eigenvalues --- 0.14090 0.14981 0.15419 0.15906 0.15991 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16013 Eigenvalues --- 0.16033 0.16069 0.16112 0.16702 0.17029 Eigenvalues --- 0.17864 0.19028 0.20568 0.22032 0.22275 Eigenvalues --- 0.22786 0.23092 0.23286 0.24093 0.24122 Eigenvalues --- 0.24405 0.24658 0.24801 0.24997 0.25048 Eigenvalues --- 0.25139 0.25755 0.26043 0.26920 0.27452 Eigenvalues --- 0.27883 0.28731 0.29301 0.30109 0.31456 Eigenvalues --- 0.32129 0.32705 0.33682 0.34564 0.34635 Eigenvalues --- 0.34743 0.34802 0.34908 0.35095 0.35223 Eigenvalues --- 0.35514 0.35523 0.35573 0.35621 0.35683 Eigenvalues --- 0.35721 0.35760 0.35783 0.35947 0.36156 Eigenvalues --- 0.36347 0.40560 0.42351 0.42584 0.42872 Eigenvalues --- 0.43192 0.44176 0.45138 0.46258 0.46579 Eigenvalues --- 0.46943 0.47146 0.47715 0.47913 0.48109 Eigenvalues --- 0.48776 0.49356 0.49700 0.50745 0.52252 Eigenvalues --- 0.52917 0.53246 0.54916 0.56351 0.61485 Eigenvalues --- 0.63870 0.66324 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.78362807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71395 0.28605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 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0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 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0.00000 -0.71853 D7 1.40387 0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 -0.00000 -0.00000 -0.00000 3.11044 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 -0.00000 -0.00001 -0.00001 -0.99011 D11 1.09651 -0.00000 -0.00000 -0.00001 -0.00001 1.09651 D12 -3.12425 -0.00000 -0.00000 -0.00001 -0.00001 -3.12425 D13 2.11076 -0.00000 -0.00000 -0.00001 -0.00001 2.11074 D14 -2.08581 -0.00000 -0.00000 -0.00001 -0.00001 -2.08583 D15 -0.02339 -0.00000 -0.00000 -0.00001 -0.00001 -0.02340 D16 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D19 0.03582 0.00000 0.00000 0.00000 0.00001 0.03582 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 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0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 -0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 0.00000 0.00000 -0.00856 D85 0.00260 -0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 0.00000 0.00000 -0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02254 0.00000 0.00000 -0.00000 0.00000 -3.02254 D90 0.12001 0.00000 0.00000 -0.00000 0.00000 0.12001 D91 0.12576 0.00000 0.00000 -0.00000 0.00000 0.12576 D92 -3.01488 0.00000 0.00000 -0.00000 0.00000 -3.01488 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 -0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00429 0.00000 -0.00000 0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13823 0.00000 -0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14038 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 -0.00000 0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.572137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759732 2.566673 2 9 0 -3.543449 -1.055006 1.754651 3 9 0 -7.013403 -1.082265 -1.381413 4 8 0 -0.862328 0.244481 -1.287208 5 7 0 -2.099028 2.037835 0.691480 6 7 0 1.536901 -1.035409 0.247055 7 7 0 -1.809546 2.731374 -0.433522 8 7 0 -3.459861 3.749814 0.707967 9 7 0 8.612171 1.017430 -1.643663 10 6 0 -1.548991 -0.227374 -0.153781 11 6 0 -0.892898 -1.582422 0.254275 12 6 0 -1.400888 0.801091 0.990619 13 6 0 -3.031318 -0.457728 -0.478489 14 6 0 -0.803448 -2.536942 -0.940202 15 6 0 0.470511 -1.411101 0.874475 16 6 0 -3.957857 -0.859281 0.478597 17 6 0 -3.517289 -0.278530 -1.772414 18 6 0 2.641099 -0.991998 1.073314 19 6 0 -5.295856 -1.076204 0.211071 20 6 0 -4.853213 -0.484088 -2.093823 21 6 0 -3.086830 2.660108 1.352012 22 6 0 2.395870 -1.350539 2.367412 23 6 0 -5.720537 -0.879307 -1.091551 24 6 0 3.935183 -0.570503 0.506054 25 6 0 -2.652984 3.745241 -0.378295 26 6 0 5.119446 -0.637678 1.247354 27 6 0 3.985950 -0.089335 -0.805791 28 6 0 6.322561 -0.229902 0.699555 29 6 0 5.185182 0.320073 -1.363211 30 6 0 6.361199 0.252941 -0.611906 31 6 0 7.606799 0.676018 -1.183750 32 1 0 -1.543582 -2.021494 1.015030 33 1 0 -0.341152 1.025310 1.121047 34 1 0 -1.805793 0.414230 1.924124 35 1 0 -0.140025 -2.123285 -1.698978 36 1 0 -1.788610 -2.697631 -1.382185 37 1 0 -0.408845 -3.503375 -0.619105 38 1 0 -1.035535 1.201916 -1.363735 39 1 0 -2.814119 0.022686 -2.538476 40 1 0 -5.978578 -1.386716 0.991351 41 1 0 -5.223740 -0.343257 -3.101755 42 1 0 -3.491603 2.291185 2.283612 43 1 0 3.081606 -1.391244 3.199723 44 1 0 -2.680972 4.504528 -1.146569 45 1 0 5.108613 -1.019440 2.261919 46 1 0 3.068347 -0.041246 -1.378705 47 1 0 7.236052 -0.286147 1.280137 48 1 0 5.216727 0.693741 -2.380204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629864 4.257932 6.293238 0.000000 5 N 5.098630 3.575242 6.179239 2.942915 0.000000 6 N 2.557510 5.299357 8.704126 3.122240 4.781456 7 N 5.972409 4.704381 6.520925 2.794752 1.352932 8 N 7.172578 4.918215 6.351548 4.797422 2.187009 9 N 9.349650 12.790724 15.768198 9.512657 11.010172 10 C 3.871295 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091071 6.355015 2.390539 3.840854 12 C 3.691032 2.935884 6.377609 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118977 6.393301 2.803604 5.026878 15 C 1.748576 4.124730 7.823435 3.031548 4.304785 16 C 5.218961 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222285 9.962091 4.401698 5.638660 19 C 6.514871 2.335384 2.342224 4.862634 4.488624 20 C 7.391057 4.105140 2.351971 4.136254 4.658706 21 C 5.970965 3.764664 6.074121 4.212973 1.341372 22 C 1.717605 5.978154 10.132131 5.149388 5.873154 23 C 7.476090 3.587680 1.340416 4.990328 4.980387 24 C 3.983939 7.597610 11.121869 5.186146 6.576436 25 C 7.105463 5.327736 6.582121 4.035826 2.089622 26 C 4.709789 8.687766 12.422323 6.556206 7.718402 27 C 4.970123 8.011257 11.059069 4.883543 6.617675 28 C 6.082374 9.956515 13.524233 7.469598 8.721574 29 C 6.287466 9.370214 12.278939 6.048460 7.760939 30 C 6.764311 10.267102 13.463094 7.255030 8.744147 31 C 8.194884 11.660132 14.726878 8.480745 9.978682 32 H 2.772962 2.341070 6.045166 3.301370 4.109910 33 H 3.318803 3.870902 7.431226 2.584765 2.073611 34 H 3.408566 2.281847 6.347068 3.351357 2.059489 35 H 4.370560 4.965085 6.959016 2.509500 5.183329 36 H 4.781766 3.951888 5.468809 3.085943 5.178908 37 H 3.809008 4.631952 7.075527 3.833854 5.939644 38 H 5.231710 4.594308 6.399430 0.975981 2.460423 39 H 6.470620 4.486010 4.493740 2.329024 3.873603 40 H 6.910538 2.573424 2.606446 5.833408 5.183473 41 H 8.348631 5.187932 2.590097 4.760244 5.460957 42 H 5.864611 3.388139 6.100463 4.883937 2.130337 43 H 2.453821 6.789157 11.090153 6.193768 6.699913 44 H 8.045487 6.330037 7.073709 4.634139 3.130760 45 H 4.441693 8.666993 12.657847 7.060166 7.985192 46 H 4.893054 7.386575 10.135355 3.942109 5.942222 47 H 6.784520 10.817299 14.517735 8.512144 9.638004 48 H 7.108814 9.843568 12.398704 6.192850 8.047490 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630815 12.598811 0.000000 10 C 3.215015 2.983342 4.495781 10.344975 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356041 1.545744 13 C 4.661411 3.415424 4.392577 11.794260 1.534859 14 C 3.023478 5.387404 7.021132 10.088722 2.551157 15 C 1.293053 4.906079 6.489267 8.861456 2.556738 16 C 5.502453 4.282523 4.641591 12.885326 2.569405 17 C 5.495085 3.710599 4.731083 12.199176 2.548880 18 C 1.379797 5.995189 7.735630 6.861010 4.432524 19 C 6.832973 5.202644 5.187315 14.186491 3.859096 20 C 6.827680 4.728605 5.264730 13.556318 3.840253 21 C 6.021350 2.196512 1.319623 12.187661 3.601376 22 C 2.309339 6.495596 7.940840 7.767780 4.814545 23 C 7.381507 5.363383 5.456894 14.468205 4.325070 24 C 2.456619 6.692317 8.566947 5.386745 5.534374 25 C 6.387552 1.319986 1.353158 11.659580 4.129270 26 C 3.740777 7.885860 9.651193 4.826643 6.826389 27 C 2.828672 6.456218 8.512967 4.829998 5.574921 28 C 4.874027 8.728355 10.560965 3.505542 7.917672 29 C 4.211917 7.456870 9.528361 3.508449 6.863782 30 C 5.066707 8.540230 10.508254 2.591493 7.937991 31 C 6.466827 9.667206 11.640350 1.157089 9.257724 32 H 3.324383 4.975821 6.088876 10.928999 2.141265 33 H 2.921901 2.735602 4.161718 9.370467 2.157146 34 H 4.010937 3.305702 3.916771 11.028460 2.189815 35 H 2.789731 5.287380 7.162959 9.298821 2.822641 36 H 4.059117 5.511307 6.980785 11.047456 2.769218 37 H 3.259911 6.392848 7.979886 10.142294 3.499807 38 H 3.770636 1.950290 4.081799 9.653529 1.941776 39 H 5.273531 3.574492 4.984763 11.504361 2.711061 40 H 7.560411 6.030735 5.727843 15.020425 4.719814 41 H 7.576270 5.313148 5.863317 13.978910 4.712511 42 H 6.363933 3.225817 2.147385 12.788561 4.007214 43 H 3.351265 7.356618 8.685051 7.736100 5.834639 44 H 7.100954 2.100451 2.148387 11.829710 4.965672 45 H 4.100860 8.318349 9.928710 5.628261 7.126476 46 H 2.444747 5.689871 7.832230 5.650219 4.780680 47 H 5.840289 9.688391 11.446349 3.484483 8.901492 48 H 4.840824 7.570339 9.703585 3.489456 7.181947 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844194 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918464 18 C 3.675399 4.422631 5.905070 4.278552 2.219602 19 C 4.432173 4.393485 2.446658 4.862192 5.814056 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900757 2.535537 3.615898 6.121879 5.427472 22 C 3.916007 4.576073 6.192789 4.752210 2.437116 23 C 5.060802 5.081195 2.790246 5.191187 6.517449 24 C 4.939407 5.530798 7.036632 5.330401 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166606 6.682120 8.333419 6.593427 4.727559 27 C 5.211162 5.747866 7.034550 5.380259 4.114446 28 C 7.354620 7.797392 9.430522 7.667545 5.972630 29 C 6.571058 7.010578 8.300517 6.648696 5.498392 30 C 7.532646 7.944718 9.420310 7.695674 6.299092 31 C 8.911415 9.267251 10.721581 9.006369 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100832 35 H 2.162070 4.168415 3.552921 1.089489 2.739091 36 H 2.173475 4.245184 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223482 2.416014 2.742486 3.769921 3.755744 39 H 3.750590 3.880419 2.126387 3.626152 4.949018 40 H 5.142541 5.073633 3.421957 5.642330 6.450195 41 H 5.617353 5.715878 3.420722 5.387350 7.026748 42 H 5.086876 2.874596 3.923976 6.397653 5.602762 43 H 4.950646 5.457035 7.195036 5.791826 3.496425 44 H 6.496963 4.463366 5.019269 7.290404 7.000795 45 H 6.353402 6.877800 8.607197 6.892667 4.856993 46 H 4.553385 5.128088 6.179787 4.627266 3.701631 47 H 8.295333 8.709916 10.418306 8.638840 6.870417 48 H 7.031993 7.427436 8.542403 6.982366 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729295 4.310792 6.798876 4.487936 4.987971 22 C 6.646713 7.297453 1.365057 7.992979 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798462 1.474481 9.249585 9.165300 25 C 4.861953 4.345265 7.250925 5.529780 5.066683 26 C 9.112492 9.156483 2.509589 10.475910 10.518601 27 C 8.083720 7.567612 2.480818 9.389347 8.941233 28 C 10.302035 10.145721 3.778048 11.659436 11.522390 29 C 9.400973 8.732627 3.759061 10.690187 10.097021 30 C 10.435955 9.960611 4.269541 11.761413 11.335886 31 C 11.783964 11.180475 5.703927 13.095583 12.546950 32 H 2.732622 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600782 5.458344 5.742157 34 H 2.888383 4.132013 4.740908 4.163710 5.122269 35 H 4.573333 3.848951 4.086571 5.597076 5.005697 36 H 3.398187 2.998777 5.344247 4.179505 3.846816 37 H 4.559788 4.625168 4.298076 5.519350 5.571651 38 H 4.022771 2.918534 4.926470 5.081356 4.236779 39 H 3.344957 1.082604 6.620726 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393704 1.083075 42 H 3.660725 4.801608 7.060747 4.346271 5.358923 43 H 7.565814 8.337008 2.207954 8.900178 9.581540 44 H 5.748221 4.895789 7.966437 6.310735 5.522880 45 H 9.241578 9.551491 2.739007 10.604818 10.885635 46 H 7.313432 6.601660 2.664370 8.576620 7.966091 47 H 11.237195 11.178215 4.653450 12.602214 12.552813 48 H 9.734352 8.808959 4.626268 10.970953 10.142632 21 22 23 24 25 21 C 0.000000 22 C 6.868502 0.000000 23 C 5.043300 8.835301 0.000000 24 C 7.775677 2.538227 9.791866 0.000000 25 C 2.087989 7.680938 5.595093 7.925381 0.000000 26 C 8.844733 3.029946 11.092074 1.398755 9.069916 27 C 7.889218 3.766724 9.742772 1.398227 7.678682 28 C 9.864811 4.410950 12.192867 2.419302 9.875420 29 C 9.015230 4.948612 10.974836 2.418631 8.610382 30 C 9.945686 5.212612 12.144151 2.795255 9.669862 31 C 11.167828 6.623554 13.418101 4.229659 10.739275 32 H 4.940907 4.218815 4.815520 5.690457 6.035508 33 H 3.203850 3.832672 6.120535 4.605635 3.871772 34 H 2.648081 4.578743 5.108107 5.994950 4.136968 35 H 6.393203 4.854217 5.749658 4.886780 6.519107 36 H 6.153582 5.777889 4.341753 6.391552 6.577655 37 H 7.003244 4.628219 5.943317 5.360812 7.591877 38 H 3.702622 5.675476 5.133694 5.598716 3.171078 39 H 4.708106 7.286801 3.369637 7.427929 4.306944 40 H 4.986890 8.486827 2.159289 9.959136 6.266778 41 H 5.781230 9.433178 2.138943 9.846512 5.544533 42 H 1.080659 6.923259 5.139250 8.155129 3.146953 43 H 7.607700 1.079181 9.805858 2.942458 8.489477 44 H 3.132015 8.509066 6.182852 8.500624 1.080530 45 H 9.029523 2.734910 11.337367 2.159060 9.482368 46 H 7.255366 4.024906 8.833419 2.140989 6.933392 47 H 10.735338 5.073703 13.185217 3.402323 10.807198 48 H 9.313704 5.888648 11.124696 3.401640 8.674770 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073755 7.511007 8.384840 33 H 5.709607 4.866101 6.793988 6.099939 6.965715 34 H 7.037291 6.422640 8.245278 7.725877 8.553200 35 H 6.208859 4.685979 7.148627 5.868608 7.006717 36 H 7.673273 6.362467 8.730087 7.598728 8.701643 37 H 6.500607 5.568190 7.600415 6.816567 7.742316 38 H 6.934384 5.214781 7.774886 6.282911 7.495164 39 H 8.815330 7.018239 9.696782 8.090643 9.378228 40 H 11.126218 10.208072 12.358859 11.536318 12.551056 41 H 11.224212 9.494962 12.156474 10.573939 11.864469 42 H 9.154356 8.433569 10.255873 9.616195 10.469774 43 H 2.921027 4.307778 4.254802 5.307919 5.290330 44 H 9.644671 8.103552 10.338598 8.912518 10.006134 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282753 3.277208 0.000000 34 H 9.915861 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231624 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057411 2.480725 4.851980 4.875153 1.772862 38 H 8.660190 4.038193 2.586019 3.467530 3.459954 39 H 10.528896 4.291892 4.529121 4.591822 3.529976 40 H 13.912167 4.480256 6.133129 4.639570 6.470634 41 H 13.013085 5.771304 6.598841 6.124999 5.566008 42 H 11.739075 4.899315 3.588780 2.548362 6.825074 43 H 6.630669 5.153879 4.677168 5.364099 5.908643 44 H 10.977117 6.968151 4.766739 5.188992 7.119653 45 H 4.581282 6.841823 5.931486 7.069549 6.667486 46 H 4.598915 5.560687 4.360158 5.905369 3.838113 47 H 2.670947 8.953417 7.691505 9.091766 8.164356 48 H 2.672875 8.037530 6.577135 8.241429 6.090525 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804891 0.000000 39 H 3.128707 4.680004 2.435973 0.000000 40 H 4.990792 6.172175 6.056494 4.945695 0.000000 41 H 4.505565 6.271612 4.790546 2.501493 4.290932 42 H 6.420790 7.176775 4.530112 5.371928 4.624062 43 H 6.813188 5.588183 6.670868 8.347797 9.325442 44 H 7.261055 8.340701 3.696197 4.694895 7.081784 45 H 7.979192 6.701684 7.471970 9.321990 11.165798 46 H 5.535922 4.965299 4.288068 5.996046 9.448509 47 H 9.713277 8.508944 8.810423 10.755609 13.263525 48 H 7.846796 7.236319 6.354702 8.060388 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240413 0.000000 43 H 10.477866 7.589903 0.000000 44 H 5.812868 4.161989 9.319748 0.000000 45 H 11.661206 9.215445 2.264171 10.139509 0.000000 46 H 8.474599 7.866749 4.773329 7.332981 4.286454 47 H 13.207977 11.078456 4.708022 11.277715 2.455119 48 H 10.516623 10.006899 6.327834 8.855371 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992161596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3039 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1630 756. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 -0.000000981 -0.000000705 2 9 0.000000142 -0.000000848 -0.000000236 3 9 -0.000000054 0.000000207 -0.000000077 4 8 -0.000000047 0.000000468 0.000000158 5 7 -0.000000156 -0.000000301 0.000000834 6 7 0.000000035 -0.000000068 -0.000000392 7 7 -0.000000168 0.000000016 0.000001143 8 7 -0.000000057 -0.000000347 0.000001736 9 7 -0.000000189 0.000001007 0.000000090 10 6 0.000000010 -0.000000058 0.000000017 11 6 0.000000077 -0.000000095 -0.000000557 12 6 0.000000014 -0.000000473 0.000000402 13 6 -0.000000035 0.000000024 0.000000010 14 6 0.000000062 0.000000308 -0.000000899 15 6 0.000000135 -0.000000332 -0.000000534 16 6 0.000000102 -0.000000376 -0.000000092 17 6 -0.000000060 0.000000527 0.000000089 18 6 0.000000118 -0.000000294 -0.000000445 19 6 0.000000000 -0.000000333 -0.000000189 20 6 -0.000000096 0.000000587 0.000000046 21 6 -0.000000013 -0.000000673 0.000001236 22 6 0.000000157 -0.000000781 -0.000000619 23 6 0.000000056 0.000000155 -0.000000001 24 6 0.000000065 -0.000000034 -0.000000348 25 6 -0.000000234 -0.000000088 0.000001588 26 6 0.000000053 -0.000000225 -0.000000458 27 6 -0.000000047 0.000000475 -0.000000173 28 6 -0.000000008 0.000000010 -0.000000277 29 6 -0.000000132 0.000000742 -0.000000108 30 6 -0.000000091 0.000000504 -0.000000115 31 6 0.000000095 0.000000881 -0.000000139 32 1 0.000000129 -0.000000469 -0.000000665 33 1 0.000000002 -0.000000450 0.000000452 34 1 0.000000042 -0.000000840 0.000000295 35 1 0.000000019 0.000000649 -0.000000779 36 1 0.000000052 0.000000441 -0.000000941 37 1 0.000000134 0.000000213 -0.000001313 38 1 -0.000000120 0.000000496 0.000000538 39 1 -0.000000129 0.000000853 0.000000161 40 1 0.000000112 -0.000000666 -0.000000233 41 1 -0.000000119 0.000000961 0.000000137 42 1 -0.000000008 -0.000001032 0.000001107 43 1 0.000000210 -0.000001093 -0.000000635 44 1 -0.000000280 0.000000305 0.000001915 45 1 0.000000142 -0.000000628 -0.000000560 46 1 -0.000000053 0.000000653 -0.000000131 47 1 0.000000081 -0.000000142 -0.000000376 48 1 -0.000000132 0.000001147 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000059 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 42 56 DE= 4.87D-11 DEPred=-7.57D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00142 0.00319 0.00333 0.00448 0.00565 Eigenvalues --- 0.00962 0.00999 0.01194 0.01510 0.01628 Eigenvalues --- 0.01856 0.01939 0.02021 0.02107 0.02125 Eigenvalues --- 0.02174 0.02182 0.02195 0.02214 0.02230 Eigenvalues --- 0.02234 0.02234 0.02252 0.02262 0.02272 Eigenvalues --- 0.02299 0.02310 0.02318 0.02364 0.02524 Eigenvalues --- 0.02552 0.02698 0.02950 0.03915 0.04730 Eigenvalues --- 0.04877 0.04977 0.05494 0.05600 0.05607 Eigenvalues --- 0.05730 0.05909 0.06112 0.06542 0.06564 Eigenvalues --- 0.07481 0.08311 0.08435 0.09388 0.12444 Eigenvalues --- 0.14244 0.14860 0.15367 0.15886 0.15994 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16031 0.16061 0.16115 0.16723 0.17049 Eigenvalues --- 0.17922 0.19112 0.20668 0.22030 0.22187 Eigenvalues --- 0.22723 0.22955 0.23264 0.24083 0.24106 Eigenvalues --- 0.24456 0.24708 0.24882 0.25000 0.25031 Eigenvalues --- 0.25114 0.25750 0.26060 0.26866 0.27470 Eigenvalues --- 0.27721 0.28706 0.29021 0.29887 0.31463 Eigenvalues --- 0.32144 0.32604 0.33652 0.34543 0.34622 Eigenvalues --- 0.34746 0.34765 0.34923 0.35054 0.35213 Eigenvalues --- 0.35515 0.35521 0.35558 0.35615 0.35649 Eigenvalues --- 0.35693 0.35746 0.35790 0.35944 0.36158 Eigenvalues --- 0.36290 0.40442 0.42283 0.42415 0.42805 Eigenvalues --- 0.43236 0.44180 0.45181 0.46177 0.46417 Eigenvalues --- 0.46981 0.47092 0.47683 0.47865 0.48111 Eigenvalues --- 0.48705 0.49388 0.49670 0.50753 0.52206 Eigenvalues --- 0.52903 0.53342 0.55005 0.56362 0.61360 Eigenvalues --- 0.63901 0.66285 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.12501332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51875 0.48125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 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1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.623175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759736 2.566669 2 9 0 -3.543445 -1.055005 1.754652 3 9 0 -7.013408 -1.082261 -1.381402 4 8 0 -0.862331 0.244475 -1.287215 5 7 0 -2.099023 2.037834 0.691475 6 7 0 1.536900 -1.035413 0.247053 7 7 0 -1.809551 2.731367 -0.433532 8 7 0 -3.459846 3.749820 0.707973 9 7 0 8.612170 1.017441 -1.643652 10 6 0 -1.548992 -0.227377 -0.153785 11 6 0 -0.892899 -1.582425 0.254270 12 6 0 -1.400884 0.801089 0.990613 13 6 0 -3.031320 -0.457730 -0.478490 14 6 0 -0.803449 -2.536946 -0.940207 15 6 0 0.470510 -1.411105 0.874471 16 6 0 -3.957856 -0.859280 0.478599 17 6 0 -3.517294 -0.278533 -1.772414 18 6 0 2.641097 -0.992000 1.073312 19 6 0 -5.295856 -1.076201 0.211077 20 6 0 -4.853218 -0.484089 -2.093819 21 6 0 -3.086814 2.660114 1.352017 22 6 0 2.395866 -1.350542 2.367411 23 6 0 -5.720541 -0.879305 -1.091544 24 6 0 3.935182 -0.570503 0.506055 25 6 0 -2.652982 3.745239 -0.378299 26 6 0 5.119443 -0.637678 1.247357 27 6 0 3.985950 -0.089333 -0.805789 28 6 0 6.322558 -0.229899 0.699561 29 6 0 5.185182 0.320077 -1.363207 30 6 0 6.361198 0.252946 -0.611900 31 6 0 7.606798 0.676027 -1.183741 32 1 0 -1.543583 -2.021498 1.015024 33 1 0 -0.341147 1.025307 1.121037 34 1 0 -1.805787 0.414229 1.924120 35 1 0 -0.140024 -2.123288 -1.698983 36 1 0 -1.788611 -2.697633 -1.382191 37 1 0 -0.408847 -3.503379 -0.619111 38 1 0 -1.035540 1.201910 -1.363744 39 1 0 -2.814125 0.022681 -2.538479 40 1 0 -5.978577 -1.386711 0.991359 41 1 0 -5.223748 -0.343259 -3.101750 42 1 0 -3.491578 2.291197 2.283623 43 1 0 3.081602 -1.391245 3.199722 44 1 0 -2.680976 4.504523 -1.146576 45 1 0 5.108609 -1.019441 2.261921 46 1 0 3.068348 -0.041245 -1.378705 47 1 0 7.236049 -0.286143 1.280144 48 1 0 5.216728 0.693747 -2.380199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629866 4.257932 6.293239 0.000000 5 N 5.098628 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122243 4.781453 7 N 5.972410 4.704376 6.520916 2.794751 1.352932 8 N 7.172573 4.918218 6.351558 4.797427 2.187009 9 N 9.349650 12.790719 15.768203 9.512659 11.010163 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691030 2.935883 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118980 6.393305 2.803602 5.026878 15 C 1.748576 4.124726 7.823435 3.031550 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611618 3.608557 2.749143 3.667123 18 C 2.536730 6.222280 9.962090 4.401701 5.638656 19 C 6.514866 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658706 21 C 5.970959 3.764669 6.074133 4.212978 1.341372 22 C 1.717605 5.978147 10.132128 5.149390 5.873149 23 C 7.476086 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597605 11.121871 5.186148 6.576430 25 C 7.105463 5.327734 6.582118 4.035828 2.089622 26 C 4.709789 8.687759 12.422323 6.556208 7.718396 27 C 4.970123 8.011253 11.059073 4.883546 6.617668 28 C 6.082373 9.956508 13.524235 7.469601 8.721566 29 C 6.287466 9.370210 12.278944 6.048462 7.760931 30 C 6.764311 10.267097 13.463098 7.255032 8.744138 31 C 8.194883 11.660127 14.726882 8.480748 9.978673 32 H 2.772961 2.341070 6.045164 3.301370 4.109911 33 H 3.318804 3.870902 7.431226 2.584765 2.073611 34 H 3.408561 2.281846 6.347068 3.351357 2.059488 35 H 4.370560 4.965088 6.959023 2.509498 5.183329 36 H 4.781767 3.951893 5.468815 3.085939 5.178908 37 H 3.809009 4.631954 7.075530 3.833853 5.939644 38 H 5.231713 4.594306 6.399426 0.975981 2.460425 39 H 6.470620 4.486010 4.493740 2.329025 3.873604 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460958 42 H 5.864601 3.388151 6.100485 4.883943 2.130337 43 H 2.453821 6.789149 11.090149 6.193771 6.699908 44 H 8.045488 6.330034 7.073702 4.634140 3.130760 45 H 4.441693 8.666985 12.657845 7.060168 7.985186 46 H 4.893054 7.386572 10.135360 3.942111 5.942216 47 H 6.784520 10.817292 14.517736 8.512147 9.637997 48 H 7.108814 9.843565 12.398711 6.192852 8.047482 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630814 12.598794 0.000000 10 C 3.215015 2.983340 4.495786 10.344974 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543473 2.433346 3.607524 10.356032 1.545744 13 C 4.661412 3.415418 4.392585 11.794261 1.534859 14 C 3.023478 5.387400 7.021137 10.088726 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502453 4.282517 4.641598 12.885324 2.569405 17 C 5.495088 3.710592 4.731094 12.199181 2.548880 18 C 1.379797 5.995191 7.735622 6.861010 4.432523 19 C 6.832973 5.202636 5.187323 14.186492 3.859096 20 C 6.827683 4.728596 5.264742 13.556324 3.840253 21 C 6.021345 2.196512 1.319623 12.187643 3.601381 22 C 2.309339 6.495598 7.940831 7.767779 4.814544 23 C 7.381508 5.363374 5.456904 14.468209 4.325069 24 C 2.456619 6.692319 8.566937 5.386745 5.534373 25 C 6.387552 1.319986 1.353158 11.659574 4.129271 26 C 3.740777 7.885862 9.651181 4.826643 6.826388 27 C 2.828672 6.456218 8.512958 4.829998 5.574920 28 C 4.874027 8.728356 10.560951 3.505542 7.917670 29 C 4.211917 7.456869 9.528349 3.508449 6.863782 30 C 5.066707 8.540230 10.508240 2.591493 7.937990 31 C 6.466827 9.667206 11.640335 1.157089 9.257722 32 H 3.324383 4.975819 6.088880 10.928999 2.141265 33 H 2.921896 2.735606 4.161716 9.370456 2.157146 34 H 4.010932 3.305702 3.916771 11.028449 2.189815 35 H 2.789732 5.287378 7.162964 9.298825 2.822641 36 H 4.059118 5.511301 6.980793 11.047460 2.769217 37 H 3.259912 6.392846 7.979890 10.142300 3.499807 38 H 3.770640 1.950289 4.081803 9.653532 1.941776 39 H 5.273535 3.574486 4.984774 11.504368 2.711061 40 H 7.560410 6.030727 5.727850 15.020424 4.719814 41 H 7.576274 5.313140 5.863329 13.978920 4.712511 42 H 6.363926 3.225817 2.147385 12.788536 4.007221 43 H 3.351265 7.356620 8.685040 7.736099 5.834638 44 H 7.100956 2.100451 2.148387 11.829707 4.965672 45 H 4.100860 8.318352 9.928698 5.628261 7.126475 46 H 2.444747 5.689870 7.832223 5.650219 4.780679 47 H 5.840289 9.688392 11.446334 3.484483 8.901491 48 H 4.840824 7.570337 9.703573 3.489456 7.181946 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422626 5.905070 4.278553 2.219602 19 C 4.432173 4.393484 2.446658 4.862196 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900761 2.535537 3.615907 6.121885 5.427470 22 C 3.916007 4.576068 6.192787 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530792 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166606 6.682113 8.333418 6.593429 4.727559 27 C 5.211162 5.747859 7.034551 5.380262 4.114446 28 C 7.354620 7.797385 9.430522 7.667548 5.972630 29 C 6.571059 7.010571 8.300518 6.648700 5.498393 30 C 7.532646 7.944711 9.420310 7.695678 6.299093 31 C 8.911415 9.267243 10.721582 9.006373 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162070 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755748 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142541 5.073632 3.421957 5.642334 6.450193 41 H 5.617354 5.715878 3.420722 5.387353 7.026749 42 H 5.086881 2.874596 3.923991 6.397662 5.602758 43 H 4.950646 5.457030 7.195033 5.791828 3.496425 44 H 6.496963 4.463366 5.019266 7.290403 7.000796 45 H 6.353402 6.877794 8.607195 6.892668 4.856993 46 H 4.553386 5.128082 6.179789 4.627268 3.701632 47 H 8.295333 8.709909 10.418306 8.638843 6.870417 48 H 7.031993 7.427428 8.542405 6.982370 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729304 4.310804 6.798866 4.487947 4.987984 22 C 6.646708 7.297453 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249584 9.165303 25 C 4.861951 4.345266 7.250924 5.529777 5.066682 26 C 9.112489 9.156486 2.509589 10.475908 10.518604 27 C 8.083719 7.567617 2.480818 9.389347 8.941238 28 C 10.302032 10.145724 3.778048 11.659434 11.522394 29 C 9.400972 8.732632 3.759061 10.690188 10.097027 30 C 10.435953 9.960616 4.269541 11.761413 11.335892 31 C 11.783962 11.180480 5.703927 13.095583 12.546956 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600776 5.458343 5.742157 34 H 2.888383 4.132013 4.740900 4.163710 5.122269 35 H 4.573338 3.848956 4.086572 5.597081 5.005703 36 H 3.398192 2.998777 5.344249 4.179511 3.846818 37 H 4.559791 4.625168 4.298079 5.519353 5.571652 38 H 4.022769 2.918532 4.926474 5.081353 4.236776 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660742 4.801626 7.060733 4.346290 5.358943 43 H 7.565809 8.337007 2.207954 8.900172 9.581539 44 H 5.748217 4.895787 7.966438 6.310729 5.522876 45 H 9.241573 9.551492 2.739007 10.604814 10.885636 46 H 7.313433 6.601666 2.664370 8.576622 7.966097 47 H 11.237191 11.178218 4.653450 12.602212 12.552816 48 H 9.734352 8.808965 4.626268 10.970955 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043312 8.835298 0.000000 24 C 7.775665 2.538227 9.791867 0.000000 25 C 2.087989 7.680936 5.595091 7.925378 0.000000 26 C 8.844718 3.029945 11.092074 1.398755 9.069913 27 C 7.889206 3.766724 9.742775 1.398227 7.678679 28 C 9.864794 4.410949 12.192868 2.419302 9.875416 29 C 9.015216 4.948612 10.974840 2.418631 8.610377 30 C 9.945670 5.212612 12.144154 2.795255 9.669857 31 C 11.167811 6.623554 13.418104 4.229659 10.739269 32 H 4.940912 4.218814 4.815517 5.690457 6.035509 33 H 3.203847 3.832668 6.120535 4.605627 3.871773 34 H 2.648081 4.578735 5.108107 5.994942 4.136968 35 H 6.393207 4.854218 5.749664 4.886782 6.519108 36 H 6.153591 5.777891 4.341759 6.391553 6.577655 37 H 7.003249 4.628222 5.943320 5.360816 7.591877 38 H 3.702626 5.675480 5.133691 5.598720 3.171079 39 H 4.708117 7.286803 3.369636 7.427934 4.306946 40 H 4.986899 8.486821 2.159289 9.959133 6.266774 41 H 5.781244 9.433179 2.138943 9.846517 5.544532 42 H 1.080659 6.923242 5.139272 8.155111 3.146952 43 H 7.607686 1.079181 9.805854 2.942458 8.489474 44 H 3.132014 8.509067 6.182846 8.500625 1.080530 45 H 9.029508 2.734909 11.337366 2.159060 9.482365 46 H 7.255356 4.024907 8.833423 2.140990 6.933390 47 H 10.735320 5.073703 13.185218 3.402323 10.807193 48 H 9.313691 5.888648 11.124701 3.401640 8.674765 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133869 8.073755 7.511007 8.384840 33 H 5.709599 4.866092 6.793979 6.099929 6.965705 34 H 7.037282 6.422631 8.245268 7.725867 8.553190 35 H 6.208861 4.685982 7.148630 5.868611 7.006721 36 H 7.673275 6.362469 8.730090 7.598731 8.701646 37 H 6.500611 5.568195 7.600420 6.816572 7.742322 38 H 6.934389 5.214784 7.774890 6.282914 7.495167 39 H 8.815335 7.018246 9.696787 8.090650 9.378235 40 H 11.126214 10.208071 12.358855 11.536317 12.551054 41 H 11.224216 9.494970 12.156480 10.573948 11.864476 42 H 9.154335 8.433553 10.255850 9.616176 10.469753 43 H 2.921026 4.307777 4.254801 5.307919 5.290329 44 H 9.644672 8.103552 10.338598 8.912517 10.006133 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282743 3.277211 0.000000 34 H 9.915850 2.613038 1.778631 0.000000 35 H 8.253175 3.057151 4.231621 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540448 1.774279 37 H 9.057417 2.480725 4.851979 4.875153 1.772862 38 H 8.660194 4.038193 2.586021 3.467531 3.459953 39 H 10.528904 4.291890 4.529121 4.591823 3.529979 40 H 13.912166 4.480255 6.133129 4.639569 6.470640 41 H 13.013094 5.771302 6.598841 6.124999 5.566014 42 H 11.739052 4.899323 3.588774 2.548361 6.825082 43 H 6.630668 5.153878 4.677165 5.364091 5.908644 44 H 10.977115 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841822 5.931480 7.069540 6.667488 46 H 4.598915 5.560687 4.360149 5.905362 3.838116 47 H 2.670947 8.953417 7.691496 9.091756 8.164359 48 H 2.672875 8.037531 6.577124 8.241420 6.090529 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128704 4.680004 2.435970 0.000000 40 H 4.990799 6.172179 6.056492 4.945695 0.000000 41 H 4.505567 6.271613 4.790543 2.501493 4.290932 42 H 6.420804 7.176783 4.530117 5.371943 4.624081 43 H 6.813190 5.588187 6.670872 8.347798 9.325435 44 H 7.261053 8.340701 3.696197 4.694894 7.081778 45 H 7.979193 6.701687 7.471975 9.321994 11.165792 46 H 5.535924 4.965304 4.288071 5.996053 9.448510 47 H 9.713279 8.508949 8.810427 10.755615 13.263521 48 H 7.846799 7.236325 6.354704 8.060396 11.875629 41 42 43 44 45 41 H 0.000000 42 H 6.240434 0.000000 43 H 10.477866 7.589883 0.000000 44 H 5.812864 4.161989 9.319748 0.000000 45 H 11.661209 9.215423 2.264171 10.139510 0.000000 46 H 8.474606 7.866738 4.773329 7.332981 4.286454 47 H 13.207983 11.078431 4.708021 11.277714 2.455119 48 H 10.516633 10.006882 6.327834 8.855370 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992818245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 -0.000000998 -0.000000679 2 9 0.000000128 -0.000000860 -0.000000214 3 9 -0.000000019 0.000000200 -0.000000078 4 8 -0.000000075 0.000000465 0.000000189 5 7 -0.000000090 -0.000000359 0.000000891 6 7 0.000000001 0.000000009 -0.000000403 7 7 -0.000000069 0.000000166 0.000001328 8 7 -0.000000209 -0.000000487 0.000001624 9 7 -0.000000133 0.000001019 0.000000040 10 6 -0.000000008 0.000000001 -0.000000020 11 6 0.000000104 -0.000000130 -0.000000531 12 6 0.000000025 -0.000000423 0.000000407 13 6 -0.000000014 0.000000017 0.000000024 14 6 0.000000064 0.000000319 -0.000000892 15 6 0.000000119 -0.000000319 -0.000000559 16 6 0.000000094 -0.000000352 -0.000000141 17 6 -0.000000066 0.000000524 0.000000078 18 6 0.000000145 -0.000000310 -0.000000448 19 6 0.000000029 -0.000000343 -0.000000167 20 6 -0.000000062 0.000000590 0.000000046 21 6 -0.000000097 -0.000000716 0.000001170 22 6 0.000000132 -0.000000809 -0.000000625 23 6 -0.000000011 0.000000142 -0.000000008 24 6 0.000000050 -0.000000011 -0.000000353 25 6 -0.000000155 0.000000008 0.000001543 26 6 0.000000085 -0.000000237 -0.000000458 27 6 -0.000000016 0.000000500 -0.000000181 28 6 0.000000018 0.000000043 -0.000000396 29 6 -0.000000041 0.000000751 -0.000000054 30 6 -0.000000044 0.000000517 -0.000000140 31 6 -0.000000122 0.000000805 -0.000000016 32 1 0.000000130 -0.000000463 -0.000000659 33 1 0.000000003 -0.000000474 0.000000444 34 1 0.000000059 -0.000000835 0.000000282 35 1 0.000000018 0.000000646 -0.000000784 36 1 0.000000055 0.000000444 -0.000000938 37 1 0.000000135 0.000000208 -0.000001309 38 1 -0.000000117 0.000000468 0.000000558 39 1 -0.000000130 0.000000863 0.000000170 40 1 0.000000106 -0.000000670 -0.000000234 41 1 -0.000000123 0.000000957 0.000000140 42 1 -0.000000034 -0.000001081 0.000001067 43 1 0.000000214 -0.000001116 -0.000000636 44 1 -0.000000262 0.000000333 0.000001922 45 1 0.000000142 -0.000000643 -0.000000562 46 1 -0.000000067 0.000000660 -0.000000124 47 1 0.000000057 -0.000000164 -0.000000390 48 1 -0.000000143 0.000001143 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000046 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 42 57 DE= -3.23D-11 DEPred=-7.62D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00150 0.00266 0.00324 0.00481 0.00565 Eigenvalues --- 0.00979 0.00989 0.01200 0.01519 0.01618 Eigenvalues --- 0.01852 0.01909 0.02020 0.02103 0.02125 Eigenvalues --- 0.02174 0.02185 0.02199 0.02215 0.02230 Eigenvalues --- 0.02234 0.02235 0.02249 0.02261 0.02271 Eigenvalues --- 0.02300 0.02309 0.02318 0.02365 0.02522 Eigenvalues --- 0.02551 0.02642 0.02942 0.03914 0.04798 Eigenvalues --- 0.04883 0.04988 0.05494 0.05603 0.05677 Eigenvalues --- 0.05856 0.05934 0.06096 0.06537 0.06772 Eigenvalues --- 0.07411 0.08234 0.08464 0.09405 0.12453 Eigenvalues --- 0.14342 0.15106 0.15414 0.15909 0.15992 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16014 Eigenvalues --- 0.16031 0.16078 0.16117 0.16686 0.17061 Eigenvalues --- 0.17903 0.19120 0.20665 0.22039 0.22268 Eigenvalues --- 0.22807 0.23098 0.23261 0.24067 0.24126 Eigenvalues --- 0.24421 0.24732 0.24844 0.25017 0.25129 Eigenvalues --- 0.25159 0.25769 0.26152 0.26961 0.27508 Eigenvalues --- 0.27870 0.28741 0.29241 0.30094 0.31509 Eigenvalues --- 0.32149 0.32714 0.33762 0.34561 0.34637 Eigenvalues --- 0.34746 0.34796 0.34935 0.35097 0.35232 Eigenvalues --- 0.35516 0.35521 0.35572 0.35624 0.35693 Eigenvalues --- 0.35713 0.35757 0.35791 0.35950 0.36176 Eigenvalues --- 0.36342 0.40521 0.42335 0.42564 0.42888 Eigenvalues --- 0.43297 0.44223 0.45161 0.46278 0.46576 Eigenvalues --- 0.47026 0.47131 0.47720 0.47928 0.48113 Eigenvalues --- 0.48776 0.49374 0.49804 0.50763 0.52225 Eigenvalues --- 0.52920 0.53351 0.55047 0.56383 0.61449 Eigenvalues --- 0.63946 0.66355 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.40743193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50272367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06542 D50 1.14233 -0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 -0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 -0.00000 0.00000 0.00000 0.00000 1.94783 D64 -1.22013 -0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 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0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 -0.00000 0.00000 -0.00001 -0.00001 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02254 -0.00000 0.00000 -0.00004 -0.00004 -3.02258 D90 0.12001 -0.00000 0.00000 -0.00004 -0.00004 0.11997 D91 0.12576 -0.00000 0.00000 -0.00005 -0.00005 0.12572 D92 -3.01488 -0.00000 0.00000 -0.00005 -0.00005 -3.01492 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00000 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0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000033 0.000004 NO Predicted change in Energy=-2.429320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739669 -1.759732 2.566675 2 9 0 -3.543458 -1.055009 1.754646 3 9 0 -7.013392 -1.082267 -1.381440 4 8 0 -0.862323 0.244499 -1.287192 5 7 0 -2.099038 2.037837 0.691500 6 7 0 1.536903 -1.035400 0.247058 7 7 0 -1.809542 2.731392 -0.433488 8 7 0 -3.459899 3.749793 0.707973 9 7 0 8.612176 1.017398 -1.643688 10 6 0 -1.548990 -0.227364 -0.153771 11 6 0 -0.892896 -1.582413 0.254281 12 6 0 -1.400895 0.801095 0.990636 13 6 0 -3.031315 -0.457721 -0.478488 14 6 0 -0.803448 -2.536932 -0.940197 15 6 0 0.470514 -1.411094 0.874479 16 6 0 -3.957858 -0.859280 0.478590 17 6 0 -3.517279 -0.278519 -1.772416 18 6 0 2.641103 -0.991994 1.073313 19 6 0 -5.295855 -1.076207 0.211055 20 6 0 -4.853199 -0.484080 -2.093833 21 6 0 -3.086866 2.660086 1.352015 22 6 0 2.395877 -1.350543 2.367411 23 6 0 -5.720529 -0.879306 -1.091569 24 6 0 3.935187 -0.570502 0.506051 25 6 0 -2.652995 3.745247 -0.378269 26 6 0 5.119445 -0.637640 1.247362 27 6 0 3.985959 -0.089378 -0.805810 28 6 0 6.322560 -0.229871 0.699558 29 6 0 5.185191 0.320022 -1.363236 30 6 0 6.361204 0.252926 -0.611920 31 6 0 7.606803 0.675994 -1.183770 32 1 0 -1.543579 -2.021486 1.015036 33 1 0 -0.341160 1.025317 1.121068 34 1 0 -1.805802 0.414226 1.924137 35 1 0 -0.140027 -2.123273 -1.698975 36 1 0 -1.788611 -2.697622 -1.382178 37 1 0 -0.408842 -3.503365 -0.619103 38 1 0 -1.035529 1.201934 -1.363712 39 1 0 -2.814105 0.022703 -2.538473 40 1 0 -5.978581 -1.386724 0.991329 41 1 0 -5.223721 -0.343246 -3.101767 42 1 0 -3.491656 2.291146 2.283601 43 1 0 3.081616 -1.391258 3.199718 44 1 0 -2.680976 4.504541 -1.146535 45 1 0 5.108609 -1.019363 2.261941 46 1 0 3.068360 -0.041316 -1.378732 47 1 0 7.236048 -0.286087 1.280149 48 1 0 5.216740 0.693655 -2.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416016 0.000000 3 F 8.726770 4.677202 0.000000 4 O 4.629860 4.257932 6.293238 0.000000 5 N 5.098634 3.575238 6.179239 2.942915 0.000000 6 N 2.557510 5.299365 8.704122 3.122234 4.781462 7 N 5.972407 4.704384 6.520940 2.794758 1.352932 8 N 7.172588 4.918194 6.351517 4.797414 2.187009 9 N 9.349651 12.790738 15.768188 9.512654 11.010200 10 C 3.871296 2.881832 5.665485 1.406702 2.479550 11 C 2.836172 3.091072 6.355014 2.390540 3.840853 12 C 3.691035 2.935883 6.377611 2.405901 1.451350 13 C 5.018821 2.367685 4.130656 2.419016 2.909608 14 C 3.909399 4.118972 6.393289 2.803610 5.026878 15 C 1.748577 4.124738 7.823436 3.031544 4.304788 16 C 5.218972 1.355860 3.584093 3.730771 3.448743 17 C 6.256460 3.611619 3.608557 2.749141 3.667123 18 C 2.536731 6.222298 9.962090 4.401692 5.638670 19 C 6.514882 2.335384 2.342223 4.862634 4.488622 20 C 7.391062 4.105140 2.351971 4.136253 4.658707 21 C 5.970977 3.764641 6.074091 4.212965 1.341372 22 C 1.717605 5.978170 10.132136 5.149383 5.873164 23 C 7.476098 3.587680 1.340415 4.990328 4.980387 24 C 3.983940 7.597623 11.121866 5.186140 6.576450 25 C 7.105466 5.327730 6.582120 4.035825 2.089622 26 C 4.709789 8.687774 12.422320 6.556194 7.718397 27 C 4.970124 8.011273 11.059064 4.883548 6.617716 28 C 6.082374 9.956524 13.524228 7.469588 8.721576 29 C 6.287467 9.370230 12.278932 6.048463 7.760981 30 C 6.764312 10.267115 13.463087 7.255026 8.744169 31 C 8.194885 11.660145 14.726869 8.480742 9.978708 32 H 2.772962 2.341072 6.045170 3.301371 4.109904 33 H 3.318805 3.870903 7.431227 2.584764 2.073611 34 H 3.408573 2.281848 6.347073 3.351357 2.059489 35 H 4.370560 4.965081 6.958999 2.509505 5.183332 36 H 4.781764 3.951877 5.468795 3.085953 5.178907 37 H 3.809004 4.631948 7.075518 3.833858 5.939643 38 H 5.231704 4.594307 6.399432 0.975981 2.460423 39 H 6.470619 4.486010 4.493739 2.329024 3.873604 40 H 6.910552 2.573424 2.606446 5.833408 5.183471 41 H 8.348633 5.187932 2.590097 4.760243 5.460959 42 H 5.864627 3.388101 6.100415 4.883924 2.130337 43 H 2.453820 6.789176 11.090161 6.193765 6.699928 44 H 8.045487 6.330034 7.073714 4.634140 3.130760 45 H 4.441694 8.666999 12.657846 7.060150 7.985169 46 H 4.893055 7.386594 10.135349 3.942123 5.942284 47 H 6.784520 10.817307 14.517730 8.512130 9.637995 48 H 7.108815 9.843587 12.398695 6.192859 8.047548 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933870 2.250279 0.000000 9 N 7.605813 10.630831 12.598861 0.000000 10 C 3.215015 2.983348 4.495771 10.344979 0.000000 11 C 2.490622 4.463427 5.935299 10.035322 1.559847 12 C 3.543483 2.433345 3.607523 10.356063 1.545745 13 C 4.661410 3.415434 4.392556 11.794259 1.534859 14 C 3.023477 5.387413 7.021119 10.088713 2.551157 15 C 1.293053 4.906080 6.489271 8.861455 2.556739 16 C 5.502456 4.282531 4.641567 12.885330 2.569405 17 C 5.495079 3.710614 4.731059 12.199166 2.548879 18 C 1.379797 5.995190 7.735649 6.861010 4.432525 19 C 6.832974 5.202655 5.187286 14.186492 3.859096 20 C 6.827674 4.728621 5.264702 13.556305 3.840253 21 C 6.021361 2.196512 1.319623 12.187709 3.601364 22 C 2.309339 6.495596 7.940861 7.767781 4.814547 23 C 7.381504 5.363397 5.456863 14.468198 4.325070 24 C 2.456619 6.692320 8.566973 5.386745 5.534375 25 C 6.387555 1.319986 1.353158 11.659611 4.129269 26 C 3.740779 7.885841 9.651200 4.826643 6.826385 27 C 2.828669 6.456252 8.513024 4.829997 5.574931 28 C 4.874028 8.728342 10.560981 3.505541 7.917669 29 C 4.211914 7.456904 9.528422 3.508449 6.863791 30 C 5.066706 8.540241 10.508295 2.591493 7.937994 31 C 6.466826 9.667220 11.640397 1.157089 9.257727 32 H 3.324383 4.975822 6.088862 10.928997 2.141264 33 H 2.921911 2.735596 4.161725 9.370494 2.157146 34 H 4.010945 3.305702 3.916772 11.028484 2.189816 35 H 2.789732 5.287391 7.162950 9.298813 2.822641 36 H 4.059117 5.511320 6.980767 11.047449 2.769220 37 H 3.259909 6.392856 7.979874 10.142280 3.499808 38 H 3.770630 1.950295 4.081793 9.653531 1.941776 39 H 5.273522 3.574507 4.984743 11.504345 2.711061 40 H 7.560414 6.030744 5.727815 15.020430 4.719814 41 H 7.576261 5.313165 5.863289 13.978891 4.712510 42 H 6.363946 3.225817 2.147385 12.788619 4.007196 43 H 3.351265 7.356620 8.685081 7.736103 5.834643 44 H 7.100954 2.100451 2.148387 11.829735 4.965672 45 H 4.100865 8.318311 9.928696 5.628260 7.126468 46 H 2.444741 5.689932 7.832306 5.650219 4.780697 47 H 5.840291 9.688365 11.446353 3.484483 8.901487 48 H 4.840820 7.570394 9.703665 3.489456 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902240 3.082156 0.000000 15 C 1.507608 2.899904 3.873273 2.486673 0.000000 16 C 3.157092 3.091455 1.391306 3.844187 4.480146 17 C 3.563008 3.644050 1.393744 3.627381 4.918462 18 C 3.675399 4.422641 5.905071 4.278550 2.219603 19 C 4.432173 4.393486 2.446658 4.862182 5.814060 20 C 4.733284 4.804584 2.435015 4.684609 6.165400 21 C 4.900748 2.535537 3.615874 6.121865 5.427477 22 C 3.916006 4.576082 6.192792 4.752207 2.437116 23 C 5.060801 5.081197 2.790246 5.191177 6.517450 24 C 4.939407 5.530811 7.036632 5.330398 3.584172 25 C 5.646417 3.479897 4.221149 6.572850 6.157396 26 C 6.166608 6.682118 8.333416 6.593435 4.727561 27 C 5.211159 5.747900 7.034554 5.380242 4.114444 28 C 7.354621 7.797395 9.430519 7.667550 5.972631 29 C 6.571055 7.010611 8.300520 6.648680 5.498391 30 C 7.532645 7.944737 9.420309 7.695668 6.299092 31 C 8.911413 9.267271 10.721581 9.006362 7.714852 32 H 1.093124 2.826290 2.624754 2.153233 2.109243 33 H 2.802854 1.091021 3.463368 4.141515 2.579868 34 H 2.758330 1.088596 2.834569 4.233020 3.100837 35 H 2.162071 4.168419 3.552914 1.089489 2.739091 36 H 2.173475 4.245184 2.716271 1.091656 3.442572 37 H 2.164986 4.701468 4.021577 1.092157 2.716919 38 H 3.223482 2.416013 2.742487 3.769927 3.755739 39 H 3.750589 3.880421 2.126387 3.626149 4.949014 40 H 5.142541 5.073634 3.421957 5.642320 6.450200 41 H 5.617352 5.715879 3.420722 5.387342 7.026745 42 H 5.086860 2.874595 3.923941 6.397630 5.602767 43 H 4.950645 5.457047 7.195041 5.791821 3.496425 44 H 6.496963 4.463365 5.019270 7.290407 7.000795 45 H 6.353407 6.877784 8.607191 6.892686 4.856997 46 H 4.553379 5.128138 6.179795 4.627235 3.701628 47 H 8.295336 8.709911 10.418301 8.638850 6.870418 48 H 7.031988 7.427479 8.542408 6.982341 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627036 6.821502 0.000000 19 C 1.381618 2.780970 7.984102 0.000000 20 C 2.749505 1.389334 8.151893 2.420551 0.000000 21 C 3.729268 4.310768 6.798898 4.487906 4.987944 22 C 6.646723 7.297452 1.365057 7.992988 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898374 7.798456 1.474481 9.249589 9.165293 25 C 4.861949 4.345264 7.250932 5.529776 5.066682 26 C 9.112495 9.156474 2.509589 10.475912 10.518593 27 C 8.083728 7.567607 2.480818 9.389351 8.941225 28 C 10.302038 10.145711 3.778048 11.659437 11.522380 29 C 9.400980 8.732620 3.759061 10.690190 10.097011 30 C 10.435959 9.960602 4.269541 11.761415 11.335875 31 C 11.783968 11.180465 5.703927 13.095584 12.546938 32 H 2.732625 3.834489 4.309851 3.952152 4.793983 33 H 4.128558 4.489985 3.600794 5.458345 5.742157 34 H 2.888386 4.132016 4.740920 4.163714 5.122272 35 H 4.573325 3.848940 4.086570 5.597063 5.005683 36 H 3.398175 2.998773 5.344246 4.179490 3.846807 37 H 4.559784 4.625164 4.298072 5.519343 5.571645 38 H 4.022771 2.918537 4.926463 5.081357 4.236783 39 H 3.344957 1.082604 6.620718 3.863494 2.147659 40 H 2.150447 3.863213 8.629108 1.082296 3.405801 41 H 3.832448 2.164096 8.927913 3.393704 1.083075 42 H 3.660682 4.801573 7.060775 4.346222 5.358881 43 H 7.565827 8.337009 2.207954 8.900190 9.581543 44 H 5.748221 4.895793 7.966440 6.310736 5.522886 45 H 9.241579 9.551482 2.739008 10.604820 10.885629 46 H 7.313443 6.601658 2.664369 8.576625 7.966085 47 H 11.237196 11.178203 4.653450 12.602215 12.552802 48 H 9.734361 8.808953 4.626268 10.970956 10.142621 21 22 23 24 25 21 C 0.000000 22 C 6.868526 0.000000 23 C 5.043271 8.835307 0.000000 24 C 7.775706 2.538228 9.791864 0.000000 25 C 2.087990 7.680946 5.595091 7.925393 0.000000 26 C 8.844744 3.029945 11.092071 1.398755 9.069906 27 C 7.889272 3.766726 9.742769 1.398227 7.678726 28 C 9.864830 4.410950 12.192862 2.419302 9.875417 29 C 9.015288 4.948614 10.974831 2.418631 8.610429 30 C 9.945727 5.212614 12.144146 2.795255 9.669884 31 C 11.167874 6.623556 13.418094 4.229659 10.739302 32 H 4.940892 4.218814 4.815524 5.690457 6.035504 33 H 3.203859 3.832681 6.120536 4.605652 3.871771 34 H 2.648082 4.578756 5.108111 5.994966 4.136968 35 H 6.393194 4.854216 5.749643 4.886778 6.519110 36 H 6.153562 5.777886 4.341740 6.391550 6.577656 37 H 7.003231 4.628213 5.943309 5.360806 7.591877 38 H 3.702616 5.675470 5.133697 5.598711 3.171077 39 H 4.708087 7.286797 3.369636 7.427918 4.306944 40 H 4.986861 8.486840 2.159289 9.959142 6.266773 41 H 5.781205 9.433176 2.138943 9.846501 5.544533 42 H 1.080659 6.923291 5.139203 8.155165 3.146953 43 H 7.607731 1.079181 9.805866 2.942459 8.489490 44 H 3.132015 8.509069 6.182856 8.500631 1.080530 45 H 9.029514 2.734907 11.337366 2.159061 9.482336 46 H 7.255437 4.024909 8.833417 2.140989 6.933461 47 H 10.735346 5.073703 13.185212 3.402323 10.807181 48 H 9.313779 5.888651 11.124690 3.401640 8.674839 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511004 8.384839 33 H 5.709604 4.866144 6.793992 6.099980 6.965738 34 H 7.037293 6.422672 8.245285 7.725909 8.553220 35 H 6.208869 4.685961 7.148633 5.868590 7.006711 36 H 7.673281 6.362452 8.730092 7.598713 8.701638 37 H 6.500618 5.568163 7.600421 6.816540 7.742305 38 H 6.934367 5.214795 7.774871 6.282923 7.495163 39 H 8.815317 7.018230 9.696767 8.090631 9.378214 40 H 11.126224 10.208079 12.358864 11.536324 12.551062 41 H 11.224200 9.494949 12.156460 10.573923 11.864452 42 H 9.154378 8.433628 10.255903 9.616258 10.469824 43 H 2.921024 4.307782 4.254802 5.307924 5.290333 44 H 9.644654 8.103593 10.338588 8.912561 10.006151 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282779 3.277204 0.000000 34 H 9.915883 2.613029 1.778631 0.000000 35 H 8.253164 3.057151 4.231632 4.726589 0.000000 36 H 9.984711 2.502765 4.713983 4.540443 1.774279 37 H 9.057398 2.480726 4.851982 4.875150 1.772862 38 H 8.660191 4.038192 2.586015 3.467529 3.459961 39 H 10.528881 4.291895 4.529121 4.591825 3.529966 40 H 13.912172 4.480260 6.133131 4.639574 6.470623 41 H 13.013067 5.771308 6.598841 6.125002 5.565992 42 H 11.739130 4.899291 3.588793 2.548361 6.825058 43 H 6.630673 5.153878 4.677180 5.364115 5.908640 44 H 10.977139 6.968149 4.766736 5.188992 7.119658 45 H 4.581281 6.841829 5.931465 7.069537 6.667507 46 H 4.598915 5.560681 4.360221 5.905414 3.838078 47 H 2.670946 8.953421 7.691499 9.091765 8.164368 48 H 2.672875 8.037525 6.577189 8.241471 6.090497 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971651 4.804896 0.000000 39 H 3.128710 4.680003 2.435977 0.000000 40 H 4.990776 6.172168 6.056495 4.945695 0.000000 41 H 4.505558 6.271605 4.790550 2.501493 4.290932 42 H 6.420756 7.176753 4.530103 5.371899 4.624012 43 H 6.813183 5.588174 6.670864 8.347793 9.325459 44 H 7.261061 8.340704 3.696197 4.694900 7.081784 45 H 7.979210 6.701712 7.471944 9.321978 11.165804 46 H 5.535895 4.965254 4.288100 5.996040 9.448516 47 H 9.713287 8.508958 8.810402 10.755593 13.263530 48 H 7.846772 7.236281 6.354727 8.060378 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240373 0.000000 43 H 10.477866 7.589946 0.000000 44 H 5.812876 4.161989 9.319756 0.000000 45 H 11.661198 9.215448 2.264162 10.139471 0.000000 46 H 8.474586 7.866821 4.773335 7.333049 4.286455 47 H 13.207963 11.078478 4.708020 11.277689 2.455119 48 H 10.516605 10.006976 6.327841 8.855440 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990766276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2304 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2825 2630. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000001138 -0.000000880 2 9 0.000000132 -0.000000811 -0.000000256 3 9 -0.000000191 0.000000201 -0.000000124 4 8 -0.000000076 0.000000483 0.000000032 5 7 -0.000000439 -0.000000261 0.000000795 6 7 0.000000042 -0.000000312 -0.000000288 7 7 0.000000222 0.000000244 0.000001238 8 7 0.000000318 -0.000000147 0.000001973 9 7 -0.000000244 0.000001024 0.000000126 10 6 0.000000046 -0.000000233 0.000000256 11 6 0.000000053 0.000000022 -0.000000609 12 6 0.000000043 -0.000000540 0.000000309 13 6 -0.000000118 0.000000076 -0.000000102 14 6 0.000000061 0.000000287 -0.000000952 15 6 0.000000131 -0.000000088 -0.000000478 16 6 0.000000254 -0.000000425 0.000000033 17 6 -0.000000073 0.000000562 0.000000084 18 6 0.000000071 -0.000000319 -0.000000474 19 6 -0.000000206 -0.000000322 -0.000000315 20 6 -0.000000192 0.000000561 0.000000070 21 6 0.000000019 -0.000000822 0.000001152 22 6 0.000000224 -0.000000649 -0.000000485 23 6 0.000000325 0.000000189 0.000000065 24 6 0.000000101 -0.000000086 -0.000000360 25 6 -0.000000661 -0.000000503 0.000001398 26 6 0.000000124 -0.000000201 -0.000000519 27 6 -0.000000097 0.000000520 -0.000000208 28 6 -0.000000111 -0.000000004 -0.000000354 29 6 -0.000000015 0.000000740 0.000000044 30 6 -0.000000022 0.000000541 -0.000000140 31 6 0.000000085 0.000000843 -0.000000165 32 1 0.000000124 -0.000000534 -0.000000658 33 1 -0.000000051 -0.000000382 0.000000458 34 1 -0.000000021 -0.000000885 0.000000330 35 1 0.000000026 0.000000677 -0.000000760 36 1 0.000000052 0.000000437 -0.000000932 37 1 0.000000139 0.000000211 -0.000001326 38 1 -0.000000015 0.000000573 0.000000494 39 1 -0.000000091 0.000000824 0.000000192 40 1 0.000000164 -0.000000666 -0.000000212 41 1 -0.000000118 0.000000959 0.000000155 42 1 -0.000000092 -0.000000953 0.000001114 43 1 0.000000228 -0.000001038 -0.000000644 44 1 -0.000000289 0.000000327 0.000001919 45 1 0.000000128 -0.000000684 -0.000000554 46 1 -0.000000070 0.000000678 -0.000000118 47 1 0.000000088 -0.000000163 -0.000000378 48 1 -0.000000151 0.000001184 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000077 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 42 58 DE= 3.68D-11 DEPred=-2.43D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00137 0.00305 0.00323 0.00464 0.00565 Eigenvalues --- 0.00963 0.00989 0.01189 0.01521 0.01621 Eigenvalues --- 0.01858 0.01930 0.02020 0.02105 0.02126 Eigenvalues --- 0.02174 0.02186 0.02201 0.02215 0.02232 Eigenvalues --- 0.02234 0.02234 0.02251 0.02259 0.02271 Eigenvalues --- 0.02301 0.02309 0.02318 0.02365 0.02515 Eigenvalues --- 0.02551 0.02694 0.02935 0.03913 0.04886 Eigenvalues --- 0.04921 0.04992 0.05496 0.05604 0.05678 Eigenvalues --- 0.05846 0.05922 0.06294 0.06543 0.06714 Eigenvalues --- 0.07533 0.08302 0.08435 0.09399 0.12459 Eigenvalues --- 0.14289 0.15110 0.15468 0.15911 0.15992 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16015 Eigenvalues --- 0.16032 0.16074 0.16118 0.16750 0.17071 Eigenvalues --- 0.17885 0.19213 0.20637 0.22039 0.22250 Eigenvalues --- 0.22797 0.23099 0.23260 0.24105 0.24137 Eigenvalues --- 0.24425 0.24737 0.24858 0.25017 0.25116 Eigenvalues --- 0.25177 0.25763 0.26102 0.26939 0.27568 Eigenvalues --- 0.27971 0.28730 0.29221 0.30085 0.31517 Eigenvalues --- 0.32160 0.32714 0.33812 0.34561 0.34639 Eigenvalues --- 0.34751 0.34785 0.34941 0.35088 0.35240 Eigenvalues --- 0.35516 0.35525 0.35577 0.35625 0.35690 Eigenvalues --- 0.35704 0.35755 0.35789 0.35956 0.36176 Eigenvalues --- 0.36342 0.40584 0.42310 0.42548 0.42890 Eigenvalues --- 0.43275 0.44208 0.45175 0.46278 0.46536 Eigenvalues --- 0.46966 0.47121 0.47732 0.47929 0.48121 Eigenvalues --- 0.48766 0.49370 0.49893 0.50755 0.52242 Eigenvalues --- 0.52889 0.53383 0.55015 0.56381 0.61498 Eigenvalues --- 0.64000 0.66347 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.13193335D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36636445D-03 Quartic linear search produced a step of -0.81418. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74265 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94206 0.00000 -0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 -0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 -0.00000 0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 -0.00001 -0.00000 -0.00001 3.13123 D5 -2.79977 0.00000 -0.00001 0.00000 -0.00000 -2.79978 D6 -0.71853 0.00000 -0.00001 0.00000 -0.00000 -0.71853 D7 1.40387 -0.00000 -0.00001 0.00000 -0.00000 1.40387 D8 3.11044 -0.00000 0.00001 0.00000 0.00001 3.11045 D9 0.00171 -0.00000 -0.00000 -0.00000 -0.00001 0.00171 D10 -0.99012 0.00000 0.00002 -0.00000 0.00001 -0.99011 D11 1.09649 0.00000 0.00002 -0.00000 0.00002 1.09651 D12 -3.12427 0.00000 0.00002 -0.00000 0.00002 -3.12425 D13 2.11071 0.00000 0.00004 -0.00000 0.00003 2.11075 D14 -2.08586 0.00000 0.00004 0.00000 0.00004 -2.08582 D15 -0.02343 0.00000 0.00004 0.00000 0.00004 -0.02340 D16 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D18 -3.11065 -0.00000 -0.00001 -0.00000 -0.00002 -3.11066 D19 0.03584 0.00000 -0.00001 -0.00000 -0.00002 0.03582 D20 -0.00602 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 -0.00000 0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13346 0.00000 0.00000 -0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00001 0.00339 D25 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89724 0.00000 0.00001 -0.00000 0.00000 -0.89723 D31 1.26635 0.00000 0.00001 -0.00001 0.00000 1.26636 D32 -2.96777 0.00000 0.00001 -0.00000 0.00000 -2.96776 D33 -2.96655 0.00000 0.00001 -0.00001 0.00000 -2.96654 D34 -0.80296 0.00000 0.00001 -0.00001 0.00000 -0.80296 D35 1.24611 0.00000 0.00001 -0.00001 0.00000 1.24611 D36 1.19602 0.00000 0.00001 -0.00000 0.00001 1.19603 D37 -2.92358 0.00000 0.00001 -0.00000 0.00000 -2.92357 D38 -0.87451 0.00000 0.00001 -0.00000 0.00000 -0.87451 D39 1.17675 -0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 -0.00000 -0.00000 -0.00001 -0.90889 D41 -3.01060 0.00000 -0.00000 -0.00000 -0.00001 -3.01060 D42 -3.05642 -0.00000 -0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 -0.00000 -0.00000 -0.00000 -0.00001 1.14112 D44 -0.96058 -0.00000 -0.00000 -0.00000 -0.00001 -0.96059 D45 -0.94714 -0.00000 -0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 0.00000 -0.00000 -0.00000 -0.00001 -3.03278 D47 1.14870 0.00000 -0.00000 -0.00000 -0.00001 1.14869 D48 -3.08334 0.00000 -0.00000 -0.00000 -0.00000 -3.08334 D49 0.06542 0.00000 -0.00000 -0.00000 -0.00001 0.06541 D50 1.14233 0.00000 -0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 -0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 0.00000 -0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 -0.00000 -0.00000 -0.00000 -0.00000 2.17368 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01871 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94783 -0.00000 -0.00000 -0.00000 -0.00001 1.94783 D64 -1.22013 0.00000 -0.00000 -0.00000 -0.00000 -1.22014 D65 -2.15826 -0.00000 -0.00000 -0.00000 -0.00001 -2.15826 D66 0.95696 0.00000 -0.00000 -0.00000 -0.00001 0.95695 D67 -0.09072 0.00000 -0.00000 -0.00000 -0.00001 -0.09073 D68 3.02450 0.00000 -0.00000 -0.00000 -0.00001 3.02449 D69 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 -0.00000 0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 -0.00000 0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 -0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 -0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 -0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 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0.00000 -0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00001 0.00000 0.00001 0.01528 D103 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 0.00000 0.00001 -3.12727 D105 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000031 0.000004 NO Predicted change in Energy=-2.357317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759719 2.566679 2 9 0 -3.543452 -1.055015 1.754648 3 9 0 -7.013400 -1.082270 -1.381423 4 8 0 -0.862326 0.244483 -1.287202 5 7 0 -2.099034 2.037835 0.691481 6 7 0 1.536902 -1.035408 0.247058 7 7 0 -1.809547 2.731375 -0.433518 8 7 0 -3.459864 3.749817 0.707966 9 7 0 8.612171 1.017419 -1.643672 10 6 0 -1.548992 -0.227373 -0.153777 11 6 0 -0.892897 -1.582420 0.254281 12 6 0 -1.400895 0.801092 0.990624 13 6 0 -3.031317 -0.457730 -0.478489 14 6 0 -0.803447 -2.536942 -0.940195 15 6 0 0.470512 -1.411096 0.874479 16 6 0 -3.957857 -0.859287 0.478594 17 6 0 -3.517286 -0.278529 -1.772415 18 6 0 2.641100 -0.991993 1.073316 19 6 0 -5.295855 -1.076211 0.211064 20 6 0 -4.853208 -0.484089 -2.093827 21 6 0 -3.086837 2.660109 1.352011 22 6 0 2.395870 -1.350527 2.367417 23 6 0 -5.720535 -0.879312 -1.091558 24 6 0 3.935184 -0.570502 0.506054 25 6 0 -2.652984 3.745244 -0.378293 26 6 0 5.119450 -0.637689 1.247348 27 6 0 3.985948 -0.089325 -0.805789 28 6 0 6.322564 -0.229916 0.699547 29 6 0 5.185180 0.320079 -1.363211 30 6 0 6.361200 0.252936 -0.611911 31 6 0 7.606800 0.676010 -1.183757 32 1 0 -1.543580 -2.021491 1.015036 33 1 0 -0.341159 1.025312 1.121058 34 1 0 -1.805805 0.414230 1.924126 35 1 0 -0.140023 -2.123285 -1.698972 36 1 0 -1.788608 -2.697632 -1.382178 37 1 0 -0.408842 -3.503374 -0.619097 38 1 0 -1.035534 1.201918 -1.363729 39 1 0 -2.814115 0.022690 -2.538475 40 1 0 -5.978579 -1.386727 0.991342 41 1 0 -5.223734 -0.343256 -3.101759 42 1 0 -3.491614 2.291186 2.283609 43 1 0 3.081607 -1.391226 3.199727 44 1 0 -2.680969 4.504531 -1.146567 45 1 0 5.108619 -1.019459 2.261910 46 1 0 3.068343 -0.041228 -1.378699 47 1 0 7.236058 -0.286170 1.280125 48 1 0 5.216723 0.693754 -2.380202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726765 4.677202 0.000000 4 O 4.629860 4.257932 6.293239 0.000000 5 N 5.098626 3.575247 6.179238 2.942915 0.000000 6 N 2.557510 5.299359 8.704126 3.122238 4.781461 7 N 5.972402 4.704386 6.520928 2.794752 1.352932 8 N 7.172574 4.918225 6.351553 4.797422 2.187009 9 N 9.349650 12.790729 15.768194 9.512655 11.010183 10 C 3.871293 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091068 6.355016 2.390539 3.840854 12 C 3.691028 2.935885 6.377607 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118971 6.393299 2.803606 5.026878 15 C 1.748577 4.124731 7.823437 3.031546 4.304787 16 C 5.218963 1.355860 3.584093 3.730771 3.448748 17 C 6.256459 3.611619 3.608557 2.749143 3.667120 18 C 2.536731 6.222289 9.962091 4.401695 5.638664 19 C 6.514874 2.335384 2.342224 4.862635 4.488625 20 C 7.391059 4.105140 2.351971 4.136254 4.658703 21 C 5.970963 3.764673 6.074122 4.212973 1.341372 22 C 1.717605 5.978157 10.132133 5.149383 5.873153 23 C 7.476093 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597614 11.121869 5.186143 6.576443 25 C 7.105458 5.327744 6.582126 4.035826 2.089622 26 C 4.709790 8.687772 12.422323 6.556204 7.718415 27 C 4.970123 8.011258 11.059066 4.883539 6.617676 28 C 6.082374 9.956521 13.524233 7.469597 8.721587 29 C 6.287465 9.370216 12.278935 6.048456 7.760942 30 C 6.764311 10.267106 13.463092 7.255027 8.744156 31 C 8.194884 11.660137 14.726875 8.480743 9.978692 32 H 2.772963 2.341066 6.045169 3.301370 4.109909 33 H 3.318794 3.870901 7.431225 2.584768 2.073611 34 H 3.408568 2.281845 6.347063 3.351357 2.059488 35 H 4.370561 4.965080 6.959012 2.509502 5.183330 36 H 4.781768 3.951879 5.468806 3.085946 5.178907 37 H 3.809011 4.631944 7.075525 3.833856 5.939644 38 H 5.231704 4.594309 6.399430 0.975981 2.460422 39 H 6.470620 4.486010 4.493740 2.329025 3.873599 40 H 6.910541 2.573424 2.606447 5.833408 5.183474 41 H 8.348633 5.187932 2.590097 4.760245 5.460954 42 H 5.864611 3.388148 6.100463 4.883937 2.130337 43 H 2.453822 6.789161 11.090156 6.193763 6.699911 44 H 8.045480 6.330046 7.073717 4.634139 3.130760 45 H 4.441694 8.667001 12.657849 7.060165 7.985209 46 H 4.893054 7.386574 10.135350 3.942102 5.942217 47 H 6.784520 10.817307 14.517736 8.512144 9.638021 48 H 7.108813 9.843569 12.398699 6.192846 8.047490 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933865 2.250279 0.000000 9 N 7.605814 10.630820 12.598819 0.000000 10 C 3.215016 2.983343 4.495783 10.344976 0.000000 11 C 2.490622 4.463423 5.935309 10.035323 1.559848 12 C 3.543483 2.433346 3.607524 10.356052 1.545744 13 C 4.661412 3.415426 4.392582 11.794259 1.534859 14 C 3.023476 5.387405 7.021134 10.088718 2.551157 15 C 1.293053 4.906078 6.489269 8.861455 2.556738 16 C 5.502454 4.282527 4.641599 12.885327 2.569405 17 C 5.495085 3.710599 4.731084 12.199172 2.548880 18 C 1.379797 5.995189 7.735632 6.861010 4.432524 19 C 6.832974 5.202648 5.187323 14.186492 3.859096 20 C 6.827679 4.728605 5.264733 13.556313 3.840253 21 C 6.021356 2.196512 1.319623 12.187672 3.601377 22 C 2.309339 6.495591 7.940838 7.767780 4.814544 23 C 7.381507 5.363385 5.456899 14.468202 4.325070 24 C 2.456619 6.692319 8.566951 5.386745 5.534374 25 C 6.387553 1.319986 1.353158 11.659585 4.129272 26 C 3.740777 7.885868 9.651205 4.826643 6.826392 27 C 2.828672 6.456214 8.512965 4.829998 5.574920 28 C 4.874026 8.728363 10.560977 3.505542 7.917674 29 C 4.211917 7.456869 9.528361 3.508449 6.863782 30 C 5.066706 8.540234 10.508261 2.591493 7.937992 31 C 6.466826 9.667211 11.640358 1.157089 9.257725 32 H 3.324383 4.975820 6.088877 10.928998 2.141265 33 H 2.921910 2.735603 4.161717 9.370481 2.157147 34 H 4.010947 3.305702 3.916771 11.028475 2.189815 35 H 2.789728 5.287382 7.162961 9.298817 2.822641 36 H 4.059115 5.511308 6.980788 11.047452 2.769218 37 H 3.259908 6.392849 7.979888 10.142289 3.499807 38 H 3.770636 1.950289 4.081799 9.653530 1.941776 39 H 5.273530 3.574490 4.984761 11.504355 2.711061 40 H 7.560412 6.030739 5.727853 15.020426 4.719814 41 H 7.576269 5.313148 5.863317 13.978903 4.712511 42 H 6.363941 3.225817 2.147385 12.788575 4.007215 43 H 3.351265 7.356610 8.685047 7.736099 5.834637 44 H 7.100954 2.100451 2.148387 11.829712 4.965674 45 H 4.100859 8.318360 9.928727 5.628262 7.126480 46 H 2.444748 5.689861 7.832221 5.650219 4.780676 47 H 5.840288 9.688402 11.446366 3.484483 8.901496 48 H 4.840824 7.570334 9.703580 3.489456 7.181945 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902240 3.082159 0.000000 15 C 1.507609 2.899902 3.873273 2.486673 0.000000 16 C 3.157090 3.091454 1.391306 3.844190 4.480142 17 C 3.563011 3.644047 1.393744 3.627388 4.918465 18 C 3.675399 4.422637 5.905071 4.278551 2.219602 19 C 4.432173 4.393484 2.446658 4.862187 5.814057 20 C 4.733287 4.804581 2.435015 4.684618 6.165403 21 C 4.900759 2.535537 3.615900 6.121881 5.427475 22 C 3.916007 4.576073 6.192789 4.752211 2.437116 23 C 5.060803 5.081193 2.790246 5.191185 6.517450 24 C 4.939407 5.530806 7.036632 5.330398 3.584172 25 C 5.646420 3.479898 4.221156 6.572852 6.157395 26 C 6.166604 6.682132 8.333421 6.593421 4.727558 27 C 5.211162 5.747870 7.034548 5.380260 4.114446 28 C 7.354619 7.797405 9.430524 7.667539 5.972629 29 C 6.571058 7.010584 8.300515 6.648696 5.498392 30 C 7.532645 7.944728 9.420310 7.695671 6.299092 31 C 8.911414 9.267261 10.721581 9.006366 7.714852 32 H 1.093124 2.826293 2.624753 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141513 2.579864 34 H 2.758332 1.088596 2.834564 4.233022 3.100838 35 H 2.162071 4.168417 3.552919 1.089489 2.739091 36 H 2.173475 4.245183 2.716274 1.091656 3.442572 37 H 2.164986 4.701468 4.021579 1.092157 2.716922 38 H 3.223482 2.416015 2.742486 3.769923 3.755742 39 H 3.750592 3.880418 2.126387 3.626156 4.949018 40 H 5.142540 5.073632 3.421957 5.642324 6.450196 41 H 5.617355 5.715875 3.420722 5.387352 7.026749 42 H 5.086878 2.874596 3.923977 6.397654 5.602766 43 H 4.950646 5.457034 7.195036 5.791828 3.496425 44 H 6.496964 4.463366 5.019273 7.290406 7.000794 45 H 6.353400 6.877815 8.607200 6.892659 4.856992 46 H 4.553386 5.128087 6.179783 4.627270 3.701632 47 H 8.295332 8.709931 10.418309 8.638833 6.870416 48 H 7.031993 7.427439 8.542400 6.982368 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627031 6.821506 0.000000 19 C 1.381618 2.780970 7.984099 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729300 4.310791 6.798881 4.487941 4.987971 22 C 6.646715 7.297452 1.365057 7.992981 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798460 1.474481 9.249587 9.165298 25 C 4.861960 4.345267 7.250925 5.529787 5.066685 26 C 9.112496 9.156482 2.509588 10.475913 10.518600 27 C 8.083719 7.567608 2.480818 9.389345 8.941228 28 C 10.302038 10.145719 3.778048 11.659439 11.522389 29 C 9.400972 8.732622 3.759061 10.690186 10.097016 30 C 10.435956 9.960608 4.269541 11.761414 11.335883 31 C 11.783965 11.180472 5.703927 13.095584 12.546946 32 H 2.732622 3.834490 4.309851 3.952150 4.793983 33 H 4.128556 4.489986 3.600788 5.458343 5.742157 34 H 2.888379 4.132009 4.740919 4.163706 5.122264 35 H 4.573329 3.848951 4.086569 5.597071 5.005696 36 H 3.398180 2.998778 5.344246 4.179499 3.846816 37 H 4.559784 4.625169 4.298075 5.519346 5.571652 38 H 4.022771 2.918534 4.926467 5.081356 4.236779 39 H 3.344957 1.082604 6.620724 3.863494 2.147659 40 H 2.150446 3.863213 8.629102 1.082296 3.405801 41 H 3.832448 2.164096 8.927919 3.393704 1.083075 42 H 3.660730 4.801607 7.060755 4.346274 5.358921 43 H 7.565817 8.337007 2.207954 8.900181 9.581540 44 H 5.748229 4.895792 7.966434 6.310743 5.522885 45 H 9.241583 9.551491 2.739007 10.604823 10.885636 46 H 7.313429 6.601654 2.664370 8.576617 7.966085 47 H 11.237199 11.178214 4.653450 12.602218 12.552812 48 H 9.734350 8.808953 4.626268 10.970950 10.142625 21 22 23 24 25 21 C 0.000000 22 C 6.868503 0.000000 23 C 5.043302 8.835303 0.000000 24 C 7.775685 2.538227 9.791866 0.000000 25 C 2.087989 7.680933 5.595098 7.925382 0.000000 26 C 8.844748 3.029946 11.092075 1.398755 9.069925 27 C 7.889219 3.766724 9.742769 1.398227 7.678677 28 C 9.864826 4.410950 12.192867 2.419302 9.875429 29 C 9.015234 4.948611 10.974832 2.418631 8.610379 30 C 9.945696 5.212612 12.144149 2.795255 9.669865 31 C 11.167839 6.623554 13.418098 4.229659 10.739279 32 H 4.940908 4.218815 4.815522 5.690456 6.035509 33 H 3.203849 3.832669 6.120534 4.605645 3.871772 34 H 2.648081 4.578750 5.108102 5.994963 4.136968 35 H 6.393205 4.854217 5.749655 4.886777 6.519110 36 H 6.153583 5.777890 4.341750 6.391549 6.577658 37 H 7.003246 4.628221 5.943315 5.360809 7.591879 38 H 3.702622 5.675470 5.133695 5.598714 3.171077 39 H 4.708104 7.286800 3.369637 7.427925 4.306942 40 H 4.986896 8.486830 2.159289 9.959138 6.266786 41 H 5.781228 9.433178 2.138943 9.846509 5.544533 42 H 1.080659 6.923263 5.139250 8.155139 3.146953 43 H 7.607698 1.079181 9.805860 2.942458 8.489469 44 H 3.132014 8.509059 6.182859 8.500623 1.080530 45 H 9.029542 2.734911 11.337369 2.159060 9.482381 46 H 7.255360 4.024905 8.833414 2.140990 6.933380 47 H 10.735357 5.073704 13.185218 3.402322 10.807210 48 H 9.313704 5.888648 11.124691 3.401640 8.674763 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133869 8.073754 7.511007 8.384839 33 H 5.709621 4.866108 6.794003 6.099948 6.965728 34 H 7.037309 6.422648 8.245296 7.725887 8.553214 35 H 6.208852 4.685980 7.148621 5.868607 7.006713 36 H 7.673268 6.362467 8.730082 7.598728 8.701640 37 H 6.500598 5.568193 7.600407 6.816567 7.742312 38 H 6.934386 5.214776 7.774887 6.282907 7.495164 39 H 8.815328 7.018234 9.696778 8.090637 9.378223 40 H 11.126223 10.208071 12.358862 11.536317 12.551058 41 H 11.224209 9.494957 12.156471 10.573933 11.864463 42 H 9.154374 8.433573 10.255891 9.616201 10.469787 43 H 2.921028 4.307776 4.254803 5.307918 5.290329 44 H 9.644677 8.103544 10.338604 8.912512 10.006135 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282767 3.277204 0.000000 34 H 9.915876 2.613033 1.778631 0.000000 35 H 8.253167 3.057151 4.231629 4.726589 0.000000 36 H 9.984714 2.502766 4.713981 4.540443 1.774279 37 H 9.057407 2.480725 4.851981 4.875152 1.772862 38 H 8.660191 4.038193 2.586022 3.467530 3.459957 39 H 10.528891 4.291897 4.529122 4.591819 3.529978 40 H 13.912169 4.480257 6.133128 4.639565 6.470629 41 H 13.013079 5.771309 6.598841 6.124993 5.566007 42 H 11.739089 4.899316 3.588778 2.548361 6.825076 43 H 6.630669 5.153879 4.677163 5.364106 5.908643 44 H 10.977118 6.968152 4.766739 5.188992 7.119656 45 H 4.581282 6.841821 5.931502 7.069570 6.667477 46 H 4.598915 5.560688 4.360160 5.905372 3.838118 47 H 2.670947 8.953416 7.691522 9.091787 8.164348 48 H 2.672875 8.037531 6.577143 8.241437 6.090527 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971644 4.804893 0.000000 39 H 3.128713 4.680009 2.435972 0.000000 40 H 4.990784 6.172169 6.056495 4.945695 0.000000 41 H 4.505568 6.271614 4.790546 2.501493 4.290932 42 H 6.420789 7.176776 4.530111 5.371925 4.624066 43 H 6.813190 5.588187 6.670861 8.347794 9.325447 44 H 7.261059 8.340703 3.696196 4.694895 7.081794 45 H 7.979184 6.701672 7.471974 9.321989 11.165804 46 H 5.535926 4.965307 4.288059 5.996039 9.448506 47 H 9.713270 8.508934 8.810426 10.755607 13.263531 48 H 7.846797 7.236323 6.354697 8.060381 11.875626 41 42 43 44 45 41 H 0.000000 42 H 6.240410 0.000000 43 H 10.477866 7.589906 0.000000 44 H 5.812871 4.161989 9.319738 0.000000 45 H 11.661205 9.215468 2.264175 10.139520 0.000000 46 H 8.474592 7.866746 4.773328 7.332967 4.286454 47 H 13.207974 11.078479 4.708023 11.277725 2.455120 48 H 10.516615 10.006901 6.327833 8.855361 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990168524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000001 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000920 -0.000000717 2 9 0.000000111 -0.000000837 -0.000000226 3 9 -0.000000023 0.000000208 -0.000000071 4 8 -0.000000088 0.000000443 0.000000173 5 7 0.000000016 -0.000000219 0.000001013 6 7 0.000000049 -0.000000020 -0.000000483 7 7 -0.000000143 -0.000000017 0.000001100 8 7 -0.000000182 -0.000000441 0.000001694 9 7 -0.000000163 0.000001028 0.000000075 10 6 -0.000000005 -0.000000095 0.000000041 11 6 0.000000048 -0.000000135 -0.000000586 12 6 -0.000000112 -0.000000494 0.000000411 13 6 -0.000000024 0.000000062 -0.000000030 14 6 0.000000058 0.000000320 -0.000000931 15 6 0.000000085 -0.000000333 -0.000000471 16 6 -0.000000000 -0.000000403 -0.000000136 17 6 -0.000000022 0.000000519 0.000000153 18 6 0.000000016 -0.000000242 -0.000000430 19 6 0.000000120 -0.000000318 -0.000000130 20 6 -0.000000140 0.000000568 0.000000073 21 6 -0.000000071 -0.000000768 0.000001177 22 6 0.000000214 -0.000000918 -0.000000547 23 6 0.000000013 0.000000160 -0.000000055 24 6 0.000000077 -0.000000039 -0.000000353 25 6 -0.000000175 0.000000039 0.000001650 26 6 0.000000097 -0.000000214 -0.000000395 27 6 -0.000000069 0.000000433 -0.000000223 28 6 0.000000029 -0.000000015 -0.000000264 29 6 -0.000000093 0.000000775 -0.000000096 30 6 -0.000000060 0.000000528 -0.000000131 31 6 0.000000040 0.000000843 -0.000000108 32 1 0.000000154 -0.000000470 -0.000000685 33 1 -0.000000009 -0.000000433 0.000000402 34 1 0.000000106 -0.000000822 0.000000303 35 1 0.000000015 0.000000654 -0.000000778 36 1 0.000000067 0.000000445 -0.000000924 37 1 0.000000137 0.000000226 -0.000001305 38 1 -0.000000087 0.000000498 0.000000540 39 1 -0.000000106 0.000000842 0.000000154 40 1 0.000000106 -0.000000665 -0.000000252 41 1 -0.000000128 0.000000961 0.000000124 42 1 0.000000008 -0.000001014 0.000001076 43 1 0.000000195 -0.000001111 -0.000000660 44 1 -0.000000271 0.000000314 0.000001885 45 1 0.000000130 -0.000000610 -0.000000598 46 1 -0.000000074 0.000000667 -0.000000114 47 1 0.000000074 -0.000000138 -0.000000396 48 1 -0.000000136 0.000001155 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000524 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 0.000000036 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 42 59 DE= -4.55D-13 DEPred=-2.36D-11 R= 1.93D-02 Trust test= 1.93D-02 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00159 0.00296 0.00324 0.00462 0.00547 Eigenvalues --- 0.00959 0.00997 0.01198 0.01521 0.01626 Eigenvalues --- 0.01854 0.01922 0.02023 0.02106 0.02125 Eigenvalues --- 0.02174 0.02186 0.02202 0.02215 0.02230 Eigenvalues --- 0.02234 0.02236 0.02252 0.02264 0.02273 Eigenvalues --- 0.02300 0.02309 0.02320 0.02362 0.02511 Eigenvalues --- 0.02550 0.02690 0.02939 0.03912 0.04880 Eigenvalues --- 0.04906 0.04935 0.05495 0.05604 0.05680 Eigenvalues --- 0.05852 0.05912 0.06149 0.06546 0.06685 Eigenvalues --- 0.07434 0.08265 0.08455 0.09411 0.12482 Eigenvalues --- 0.14293 0.15077 0.15449 0.15929 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16033 0.16086 0.16120 0.16748 0.17105 Eigenvalues --- 0.17898 0.19298 0.20668 0.22039 0.22259 Eigenvalues --- 0.22826 0.23086 0.23245 0.24098 0.24130 Eigenvalues --- 0.24403 0.24740 0.24845 0.25004 0.25112 Eigenvalues --- 0.25183 0.25772 0.26083 0.26963 0.27596 Eigenvalues --- 0.27944 0.28721 0.29206 0.30006 0.31541 Eigenvalues --- 0.32187 0.32718 0.33859 0.34562 0.34640 Eigenvalues --- 0.34755 0.34784 0.34943 0.35077 0.35246 Eigenvalues --- 0.35516 0.35531 0.35585 0.35625 0.35694 Eigenvalues --- 0.35705 0.35766 0.35796 0.35959 0.36178 Eigenvalues --- 0.36382 0.40730 0.42311 0.42589 0.42851 Eigenvalues --- 0.43302 0.44233 0.45155 0.46285 0.46494 Eigenvalues --- 0.47001 0.47115 0.47752 0.47966 0.48118 Eigenvalues --- 0.48793 0.49382 0.49925 0.50782 0.52349 Eigenvalues --- 0.52916 0.53377 0.55037 0.56398 0.61533 Eigenvalues --- 0.63961 0.66405 1.30098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.88800299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59252089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.141938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759742 2.566663 2 9 0 -3.543449 -1.055014 1.754646 3 9 0 -7.013404 -1.082255 -1.381416 4 8 0 -0.862329 0.244490 -1.287207 5 7 0 -2.099029 2.037831 0.691493 6 7 0 1.536901 -1.035410 0.247050 7 7 0 -1.809553 2.731376 -0.433506 8 7 0 -3.459862 3.749810 0.707997 9 7 0 8.612176 1.017417 -1.643665 10 6 0 -1.548991 -0.227371 -0.153782 11 6 0 -0.892898 -1.582422 0.254265 12 6 0 -1.400887 0.801087 0.990624 13 6 0 -3.031318 -0.457724 -0.478491 14 6 0 -0.803448 -2.536936 -0.940217 15 6 0 0.470512 -1.411105 0.874466 16 6 0 -3.957857 -0.859282 0.478594 17 6 0 -3.517290 -0.278520 -1.772415 18 6 0 2.641099 -0.992000 1.073309 19 6 0 -5.295856 -1.076203 0.211067 20 6 0 -4.853214 -0.484076 -2.093824 21 6 0 -3.086827 2.660101 1.352034 22 6 0 2.395868 -1.350548 2.367406 23 6 0 -5.720538 -0.879299 -1.091554 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652989 3.745244 -0.378269 26 6 0 5.119435 -0.637614 1.247377 27 6 0 3.985963 -0.089400 -0.805816 28 6 0 6.322550 -0.229840 0.699578 29 6 0 5.185196 0.320003 -1.363238 30 6 0 6.361202 0.252935 -0.611908 31 6 0 7.606803 0.676009 -1.183752 32 1 0 -1.543582 -2.021499 1.015017 33 1 0 -0.341151 1.025306 1.121051 34 1 0 -1.805791 0.414219 1.924127 35 1 0 -0.140025 -2.123274 -1.698991 36 1 0 -1.788610 -2.697623 -1.382201 37 1 0 -0.408844 -3.503371 -0.619126 38 1 0 -1.035540 1.201924 -1.363730 39 1 0 -2.814121 0.022700 -2.538476 40 1 0 -5.978578 -1.386719 0.991345 41 1 0 -5.223741 -0.343239 -3.101755 42 1 0 -3.491596 2.291172 2.283634 43 1 0 3.081604 -1.391261 3.199716 44 1 0 -2.680982 4.504534 -1.146539 45 1 0 5.108592 -1.019317 2.261963 46 1 0 3.068369 -0.041359 -1.378749 47 1 0 7.236032 -0.286033 1.280180 48 1 0 5.216751 0.693620 -2.380249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629863 4.257932 6.293238 0.000000 5 N 5.098625 3.575239 6.179237 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122242 4.781457 7 N 5.972407 4.704376 6.520918 2.794753 1.352932 8 N 7.172572 4.918211 6.351548 4.797425 2.187009 9 N 9.349651 12.790727 15.768200 9.512661 11.010182 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390539 3.840854 12 C 3.691027 2.935883 6.377609 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118978 6.393302 2.803604 5.026878 15 C 1.748576 4.124730 7.823435 3.031549 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448744 17 C 6.256456 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222284 9.962091 4.401699 5.638659 19 C 6.514869 2.335384 2.342223 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970958 3.764662 6.074124 4.212976 1.341372 22 C 1.717605 5.978152 10.132130 5.149387 5.873150 23 C 7.476088 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597610 11.121870 5.186147 6.576437 25 C 7.105460 5.327732 6.582117 4.035829 2.089622 26 C 4.709789 8.687755 12.422320 6.556197 7.718370 27 C 4.970125 8.011268 11.059076 4.883560 6.617717 28 C 6.082374 9.956506 13.524231 7.469591 8.721548 29 C 6.287468 9.370225 12.278946 6.048474 7.760978 30 C 6.764312 10.267104 13.463096 7.255033 8.744153 31 C 8.194885 11.660134 14.726881 8.480749 9.978691 32 H 2.772962 2.341071 6.045166 3.301370 4.109909 33 H 3.318800 3.870903 7.431226 2.584765 2.073611 34 H 3.408559 2.281847 6.347069 3.351357 2.059488 35 H 4.370562 4.965086 6.959017 2.509500 5.183330 36 H 4.781767 3.951890 5.468811 3.085943 5.178908 37 H 3.809010 4.631953 7.075528 3.833854 5.939644 38 H 5.231710 4.594306 6.399426 0.975981 2.460425 39 H 6.470619 4.486010 4.493739 2.329025 3.873605 40 H 6.910535 2.573424 2.606446 5.833408 5.183470 41 H 8.348629 5.187932 2.590097 4.760244 5.460957 42 H 5.864600 3.388138 6.100470 4.883939 2.130337 43 H 2.453820 6.789154 11.090151 6.193769 6.699912 44 H 8.045484 6.330032 7.073702 4.634141 3.130760 45 H 4.441693 8.666975 12.657842 7.060150 7.985132 46 H 4.893056 7.386596 10.135365 3.942141 5.942301 47 H 6.784520 10.817285 14.517731 8.512132 9.637960 48 H 7.108816 9.843586 12.398714 6.192873 8.047555 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630831 12.598824 0.000000 10 C 3.215016 2.983341 4.495783 10.344978 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543476 2.433346 3.607523 10.356047 1.545745 13 C 4.661412 3.415420 4.392579 11.794263 1.534859 14 C 3.023478 5.387403 7.021134 10.088718 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556738 16 C 5.502454 4.282518 4.641590 12.885329 2.569405 17 C 5.495086 3.710595 4.731087 12.199179 2.548880 18 C 1.379798 5.995192 7.735628 6.861011 4.432524 19 C 6.832974 5.202638 5.187313 14.186494 3.859096 20 C 6.827681 4.728599 5.264733 13.556321 3.840253 21 C 6.021350 2.196512 1.319623 12.187670 3.601377 22 C 2.309339 6.495597 7.940835 7.767782 4.814544 23 C 7.381508 5.363376 5.456894 14.468208 4.325070 24 C 2.456619 6.692322 8.566947 5.386746 5.534374 25 C 6.387555 1.319986 1.353158 11.659597 4.129271 26 C 3.740781 7.885831 9.651152 4.826643 6.826379 27 C 2.828668 6.456268 8.513018 4.829998 5.574935 28 C 4.874029 8.728333 10.560931 3.505542 7.917664 29 C 4.211914 7.456919 9.528411 3.508449 6.863795 30 C 5.066707 8.540242 10.508262 2.591493 7.937993 31 C 6.466827 9.667221 11.640362 1.157089 9.257726 32 H 3.324383 4.975819 6.088875 10.928998 2.141264 33 H 2.921901 2.735604 4.161718 9.370473 2.157146 34 H 4.010936 3.305702 3.916771 11.028464 2.189816 35 H 2.789732 5.287381 7.162962 9.298818 2.822641 36 H 4.059117 5.511305 6.980788 11.047453 2.769218 37 H 3.259911 6.392848 7.979887 10.142288 3.499807 38 H 3.770640 1.950291 4.081802 9.653539 1.941776 39 H 5.273533 3.574490 4.984768 11.504365 2.711061 40 H 7.560412 6.030728 5.727840 15.020428 4.719814 41 H 7.576271 5.313143 5.863321 13.978913 4.712511 42 H 6.363930 3.225817 2.147385 12.788566 4.007215 43 H 3.351265 7.356621 8.685048 7.736104 5.834639 44 H 7.100958 2.100451 2.148387 11.829731 4.965672 45 H 4.100867 8.318293 9.928635 5.628261 7.126459 46 H 2.444739 5.689962 7.832322 5.650219 4.780707 47 H 5.840292 9.688349 11.446291 3.484483 8.901479 48 H 4.840820 7.570417 9.703668 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507609 2.899899 3.873272 2.486673 0.000000 16 C 3.157092 3.091455 1.391306 3.844195 4.480141 17 C 3.563008 3.644049 1.393744 3.627387 4.918464 18 C 3.675400 4.422629 5.905070 4.278553 2.219603 19 C 4.432174 4.393485 2.446658 4.862193 5.814056 20 C 4.733285 4.804583 2.435015 4.684618 6.165402 21 C 4.900757 2.535536 3.615900 6.121881 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191188 6.517449 24 C 4.939407 5.530797 7.036632 5.330402 3.584172 25 C 5.646419 3.479898 4.221151 6.572851 6.157397 26 C 6.166610 6.682094 8.333412 6.593446 4.727562 27 C 5.211158 5.747897 7.034561 5.380237 4.114444 28 C 7.354623 7.797372 9.430516 7.667560 5.972632 29 C 6.571055 7.010606 8.300527 6.648677 5.498391 30 C 7.532646 7.944722 9.420312 7.695673 6.299093 31 C 8.911415 9.267256 10.721584 9.006367 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141511 2.579864 34 H 2.758331 1.088596 2.834568 4.233022 3.100830 35 H 2.162071 4.168415 3.552922 1.089489 2.739092 36 H 2.173475 4.245185 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223483 2.416016 2.742484 3.769921 3.755747 39 H 3.750590 3.880421 2.126388 3.626151 4.949018 40 H 5.142541 5.073633 3.421957 5.642331 6.450195 41 H 5.617353 5.715878 3.420722 5.387350 7.026748 42 H 5.086876 2.874594 3.923980 6.397654 5.602759 43 H 4.950645 5.457033 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290405 7.000797 45 H 6.353410 6.877754 8.607184 6.892702 4.856999 46 H 4.553377 5.128147 6.179807 4.627222 3.701627 47 H 8.295338 8.709882 10.418296 8.638864 6.870419 48 H 7.031987 7.427481 8.542420 6.982334 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310797 6.798872 4.487937 4.987976 22 C 6.646711 7.297451 1.365057 7.992977 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798463 1.474481 9.249586 9.165302 25 C 4.861949 4.345266 7.250926 5.529775 5.066681 26 C 9.112485 9.156479 2.509589 10.475905 10.518598 27 C 8.083730 7.567621 2.480818 9.389355 8.941240 28 C 10.302029 10.145717 3.778048 11.659431 11.522388 29 C 9.400982 8.732635 3.759061 10.690195 10.097028 30 C 10.435957 9.960614 4.269542 11.761415 11.335889 31 C 11.783966 11.180478 5.703928 13.095586 12.546953 32 H 2.732622 3.834485 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600780 5.458344 5.742157 34 H 2.888384 4.132014 4.740904 4.163711 5.122270 35 H 4.573335 3.848952 4.086573 5.597077 5.005698 36 H 3.398188 2.998776 5.344249 4.179507 3.846816 37 H 4.559790 4.625167 4.298078 5.519352 5.571651 38 H 4.022768 2.918531 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660728 4.801615 7.060740 4.346275 5.358931 43 H 7.565812 8.337007 2.207954 8.900175 9.581539 44 H 5.748216 4.895788 7.966440 6.310728 5.522877 45 H 9.241564 9.551483 2.739009 10.604808 10.885630 46 H 7.313451 6.601676 2.664370 8.576635 7.966104 47 H 11.237184 11.178208 4.653450 12.602206 12.552808 48 H 9.734368 8.808973 4.626269 10.970966 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043303 8.835300 0.000000 24 C 7.775675 2.538228 9.791867 0.000000 25 C 2.087989 7.680936 5.595090 7.925385 0.000000 26 C 8.844694 3.029944 11.092070 1.398755 9.069881 27 C 7.889261 3.766728 9.742779 1.398227 7.678736 28 C 9.864778 4.410949 12.192864 2.419302 9.875392 29 C 9.015272 4.948615 10.974843 2.418631 8.610435 30 C 9.945691 5.212614 12.144153 2.795255 9.669873 31 C 11.167836 6.623556 13.418103 4.229659 10.739289 32 H 4.940907 4.218814 4.815519 5.690457 6.035507 33 H 3.203849 3.832669 6.120535 4.605634 3.871772 34 H 2.648080 4.578737 5.108108 5.994948 4.136967 35 H 6.393205 4.854219 5.749659 4.886782 6.519110 36 H 6.153585 5.777890 4.341755 6.391553 6.577656 37 H 7.003245 4.628221 5.943318 5.360813 7.591878 38 H 3.702625 5.675478 5.133691 5.598721 3.171080 39 H 4.708112 7.286801 3.369636 7.427931 4.306947 40 H 4.986890 8.486825 2.159289 9.959136 6.266772 41 H 5.781236 9.433178 2.138943 9.846514 5.544532 42 H 1.080659 6.923249 5.139257 8.155123 3.146953 43 H 7.607694 1.079181 9.805856 2.942460 8.489477 44 H 3.132014 8.509066 6.182846 8.500630 1.080530 45 H 9.029451 2.734905 11.337361 2.159061 9.482300 46 H 7.255447 4.024911 8.833432 2.140989 6.933489 47 H 10.735283 5.073701 13.185212 3.402323 10.807146 48 H 9.313775 5.888653 11.124707 3.401640 8.674857 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511004 8.384840 33 H 5.709576 4.866138 6.793964 6.099971 6.965719 34 H 7.037264 6.422666 8.245257 7.725900 8.553201 35 H 6.208879 4.685955 7.148643 5.868587 7.006716 36 H 7.673291 6.362447 8.730102 7.598710 8.701642 37 H 6.500636 5.568157 7.600438 6.816537 7.742313 38 H 6.934370 5.214813 7.774875 6.282940 7.495172 39 H 8.815328 7.018249 9.696780 8.090652 9.378231 40 H 11.126212 10.208081 12.358854 11.536326 12.551058 41 H 11.224210 9.494968 12.156473 10.573945 11.864471 42 H 9.154314 8.433606 10.255838 9.616231 10.469775 43 H 2.921022 4.307784 4.254800 5.307926 5.290333 44 H 9.644637 8.103609 10.338571 8.912576 10.006149 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282758 3.277209 0.000000 34 H 9.915864 2.613036 1.778631 0.000000 35 H 8.253169 3.057151 4.231624 4.726588 0.000000 36 H 9.984716 2.502766 4.713980 4.540447 1.774279 37 H 9.057406 2.480725 4.851980 4.875152 1.772862 38 H 8.660200 4.038193 2.586021 3.467531 3.459955 39 H 10.528900 4.291892 4.529121 4.591824 3.529976 40 H 13.912170 4.480257 6.133129 4.639571 6.470636 41 H 13.013088 5.771303 6.598841 6.125000 5.566008 42 H 11.739079 4.899314 3.588777 2.548360 6.825076 43 H 6.630673 5.153878 4.677168 5.364095 5.908644 44 H 10.977136 6.968150 4.766739 5.188991 7.119656 45 H 4.581281 6.841832 5.931430 7.069501 6.667523 46 H 4.598915 5.560679 4.360229 5.905419 3.838061 47 H 2.670947 8.953422 7.691465 9.091732 8.164382 48 H 2.672875 8.037524 6.577187 8.241469 6.090488 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128706 4.680004 2.435970 0.000000 40 H 4.990794 6.172177 6.056491 4.945695 0.000000 41 H 4.505565 6.271612 4.790542 2.501493 4.290932 42 H 6.420793 7.176775 4.530114 5.371935 4.624065 43 H 6.813188 5.588183 6.670872 8.347797 9.325440 44 H 7.261056 8.340702 3.696199 4.694896 7.081776 45 H 7.979225 6.701739 7.471942 9.321985 11.165787 46 H 5.535882 4.965235 4.288129 5.996062 9.448523 47 H 9.713300 8.508981 8.810402 10.755605 13.263516 48 H 7.846764 7.236270 6.354748 8.060402 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240422 0.000000 43 H 10.477865 7.589894 0.000000 44 H 5.812865 4.161989 9.319750 0.000000 45 H 11.661204 9.215370 2.264157 10.139442 0.000000 46 H 8.474608 7.866822 4.773338 7.333083 4.286455 47 H 13.207974 11.078399 4.708017 11.277663 2.455118 48 H 10.516631 10.006962 6.327843 8.855467 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990784935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2086. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3471 3312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 -0.000001125 -0.000000745 2 9 0.000000130 -0.000000842 -0.000000240 3 9 -0.000000113 0.000000201 -0.000000096 4 8 -0.000000068 0.000000521 0.000000033 5 7 -0.000000157 -0.000000476 0.000000956 6 7 0.000000143 -0.000000100 -0.000000347 7 7 0.000000069 0.000000327 0.000001334 8 7 0.000000163 -0.000000206 0.000001685 9 7 -0.000000140 0.000001040 0.000000061 10 6 0.000000006 -0.000000050 0.000000214 11 6 0.000000111 -0.000000153 -0.000000503 12 6 -0.000000022 -0.000000490 0.000000294 13 6 -0.000000044 0.000000055 -0.000000130 14 6 0.000000071 0.000000295 -0.000000938 15 6 0.000000093 -0.000000160 -0.000000492 16 6 0.000000201 -0.000000372 0.000000009 17 6 -0.000000125 0.000000539 0.000000027 18 6 0.000000117 -0.000000383 -0.000000547 19 6 -0.000000119 -0.000000344 -0.000000213 20 6 -0.000000066 0.000000582 0.000000080 21 6 -0.000000071 -0.000000825 0.000001109 22 6 0.000000162 -0.000000630 -0.000000586 23 6 0.000000147 0.000000167 -0.000000033 24 6 0.000000008 -0.000000036 -0.000000416 25 6 -0.000000591 -0.000000229 0.000001430 26 6 0.000000060 -0.000000191 -0.000000483 27 6 -0.000000043 0.000000454 -0.000000143 28 6 0.000000000 0.000000005 -0.000000323 29 6 -0.000000111 0.000000741 0.000000015 30 6 -0.000000039 0.000000536 -0.000000154 31 6 -0.000000049 0.000000811 -0.000000074 32 1 0.000000145 -0.000000494 -0.000000665 33 1 -0.000000017 -0.000000455 0.000000434 34 1 0.000000051 -0.000000851 0.000000281 35 1 0.000000018 0.000000664 -0.000000773 36 1 0.000000056 0.000000455 -0.000000924 37 1 0.000000125 0.000000210 -0.000001305 38 1 -0.000000071 0.000000471 0.000000581 39 1 -0.000000103 0.000000838 0.000000216 40 1 0.000000127 -0.000000674 -0.000000205 41 1 -0.000000132 0.000000951 0.000000155 42 1 -0.000000059 -0.000001013 0.000001136 43 1 0.000000214 -0.000001082 -0.000000642 44 1 -0.000000257 0.000000317 0.000001934 45 1 0.000000154 -0.000000691 -0.000000579 46 1 -0.000000044 0.000000698 -0.000000097 47 1 0.000000090 -0.000000192 -0.000000402 48 1 -0.000000141 0.000001189 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000041 Search for a local minimum. Step number 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 42 60 DE= 1.32D-11 DEPred=-2.14D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00142 0.00289 0.00327 0.00471 0.00554 Eigenvalues --- 0.00956 0.00991 0.01189 0.01523 0.01623 Eigenvalues --- 0.01857 0.01930 0.02023 0.02108 0.02126 Eigenvalues --- 0.02174 0.02187 0.02204 0.02215 0.02231 Eigenvalues --- 0.02234 0.02234 0.02251 0.02261 0.02271 Eigenvalues --- 0.02301 0.02308 0.02319 0.02363 0.02515 Eigenvalues --- 0.02550 0.02679 0.02936 0.03911 0.04895 Eigenvalues --- 0.04931 0.05028 0.05497 0.05605 0.05685 Eigenvalues --- 0.05890 0.05924 0.06309 0.06544 0.06881 Eigenvalues --- 0.07603 0.08306 0.08437 0.09405 0.12484 Eigenvalues --- 0.14324 0.15194 0.15465 0.15914 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16033 0.16078 0.16122 0.16741 0.17096 Eigenvalues --- 0.17893 0.19287 0.20669 0.22039 0.22269 Eigenvalues --- 0.22795 0.23143 0.23259 0.24116 0.24130 Eigenvalues --- 0.24411 0.24732 0.24831 0.25004 0.25081 Eigenvalues --- 0.25191 0.25769 0.26094 0.26968 0.27559 Eigenvalues --- 0.27982 0.28746 0.29256 0.30076 0.31531 Eigenvalues --- 0.32201 0.32694 0.33842 0.34564 0.34641 Eigenvalues --- 0.34757 0.34769 0.34956 0.35087 0.35249 Eigenvalues --- 0.35516 0.35531 0.35580 0.35628 0.35692 Eigenvalues --- 0.35712 0.35755 0.35796 0.35964 0.36177 Eigenvalues --- 0.36367 0.40714 0.42338 0.42589 0.42901 Eigenvalues --- 0.43310 0.44197 0.45178 0.46265 0.46557 Eigenvalues --- 0.47001 0.47121 0.47743 0.47943 0.48126 Eigenvalues --- 0.48793 0.49389 0.49935 0.50763 0.52294 Eigenvalues --- 0.52910 0.53368 0.55090 0.56391 0.61529 Eigenvalues --- 0.63843 0.66393 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.02407368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41737909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 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0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 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0.00001 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14038 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.261152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759731 2.566671 2 9 0 -3.543448 -1.055009 1.754651 3 9 0 -7.013405 -1.082262 -1.381409 4 8 0 -0.862330 0.244480 -1.287210 5 7 0 -2.099027 2.037834 0.691480 6 7 0 1.536901 -1.035411 0.247054 7 7 0 -1.809549 2.731372 -0.433523 8 7 0 -3.459857 3.749816 0.707972 9 7 0 8.612172 1.017430 -1.643659 10 6 0 -1.548992 -0.227374 -0.153782 11 6 0 -0.892898 -1.582423 0.254272 12 6 0 -1.400887 0.801090 0.990618 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803448 -2.536942 -0.940206 15 6 0 0.470511 -1.411102 0.874473 16 6 0 -3.957856 -0.859282 0.478598 17 6 0 -3.517291 -0.278530 -1.772414 18 6 0 2.641099 -0.991998 1.073313 19 6 0 -5.295856 -1.076204 0.211073 20 6 0 -4.853215 -0.484087 -2.093821 21 6 0 -3.086825 2.660109 1.352016 22 6 0 2.395868 -1.350537 2.367412 23 6 0 -5.720539 -0.879306 -1.091549 24 6 0 3.935183 -0.570503 0.506054 25 6 0 -2.652985 3.745241 -0.378293 26 6 0 5.119444 -0.637673 1.247357 27 6 0 3.985952 -0.089341 -0.805793 28 6 0 6.322559 -0.229896 0.699559 29 6 0 5.185184 0.320066 -1.363213 30 6 0 6.361200 0.252941 -0.611904 31 6 0 7.606800 0.676018 -1.183747 32 1 0 -1.543582 -2.021496 1.015026 33 1 0 -0.341151 1.025309 1.121044 34 1 0 -1.805792 0.414228 1.924123 35 1 0 -0.140024 -2.123283 -1.698981 36 1 0 -1.788609 -2.697631 -1.382190 37 1 0 -0.408844 -3.503376 -0.619110 38 1 0 -1.035538 1.201915 -1.363737 39 1 0 -2.814122 0.022686 -2.538477 40 1 0 -5.978578 -1.386716 0.991353 41 1 0 -5.223744 -0.343255 -3.101752 42 1 0 -3.491595 2.291187 2.283618 43 1 0 3.081604 -1.391241 3.199723 44 1 0 -2.680975 4.504527 -1.146568 45 1 0 5.108610 -1.019429 2.261924 46 1 0 3.068350 -0.041257 -1.378709 47 1 0 7.236050 -0.286137 1.280144 48 1 0 5.216731 0.693730 -2.380207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098626 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122242 4.781457 7 N 5.972407 4.704380 6.520921 2.794752 1.352932 8 N 7.172573 4.918217 6.351551 4.797424 2.187009 9 N 9.349650 12.790723 15.768201 9.512659 11.010172 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390539 3.840854 12 C 3.691028 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118978 6.393303 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031549 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222283 9.962091 4.401699 5.638659 19 C 6.514868 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970959 3.764667 6.074124 4.212975 1.341372 22 C 1.717605 5.978150 10.132130 5.149388 5.873150 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597609 11.121871 5.186147 6.576435 25 C 7.105460 5.327736 6.582120 4.035827 2.089622 26 C 4.709789 8.687762 12.422323 6.556206 7.718398 27 C 4.970123 8.011257 11.059072 4.883547 6.617678 28 C 6.082373 9.956512 13.524234 7.469600 8.721570 29 C 6.287466 9.370214 12.278943 6.048463 7.760942 30 C 6.764311 10.267101 13.463096 7.255032 8.744146 31 C 8.194884 11.660131 14.726881 8.480748 9.978682 32 H 2.772962 2.341070 6.045166 3.301370 4.109910 33 H 3.318800 3.870902 7.431226 2.584765 2.073611 34 H 3.408561 2.281847 6.347068 3.351357 2.059489 35 H 4.370561 4.965086 6.959020 2.509499 5.183329 36 H 4.781768 3.951890 5.468813 3.085941 5.178908 37 H 3.809011 4.631952 7.075530 3.833853 5.939644 38 H 5.231709 4.594307 6.399428 0.975981 2.460423 39 H 6.470619 4.486010 4.493740 2.329024 3.873603 40 H 6.910534 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864604 3.388144 6.100470 4.883939 2.130337 43 H 2.453821 6.789153 11.090151 6.193768 6.699909 44 H 8.045484 6.330037 7.073706 4.634140 3.130760 45 H 4.441693 8.666988 12.657846 7.060165 7.985185 46 H 4.893054 7.386576 10.135358 3.942114 5.942229 47 H 6.784520 10.817296 14.517736 8.512145 9.637999 48 H 7.108814 9.843570 12.398709 6.192854 8.047496 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630818 12.598809 0.000000 10 C 3.215016 2.983342 4.495783 10.344976 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356040 1.545744 13 C 4.661412 3.415422 4.392581 11.794261 1.534859 14 C 3.023477 5.387402 7.021134 10.088721 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282521 4.641594 12.885326 2.569405 17 C 5.495087 3.710596 4.731087 12.199179 2.548880 18 C 1.379797 5.995190 7.735627 6.861010 4.432524 19 C 6.832974 5.202642 5.187318 14.186493 3.859096 20 C 6.827682 4.728601 5.264734 13.556321 3.840253 21 C 6.021350 2.196512 1.319623 12.187658 3.601378 22 C 2.309339 6.495595 7.940834 7.767780 4.814544 23 C 7.381508 5.363379 5.456897 14.468208 4.325070 24 C 2.456619 6.692319 8.566945 5.386746 5.534374 25 C 6.387553 1.319986 1.353158 11.659582 4.129271 26 C 3.740778 7.885859 9.651186 4.826644 6.826388 27 C 2.828671 6.456225 8.512971 4.829998 5.574923 28 C 4.874027 8.728355 10.560958 3.505542 7.917671 29 C 4.211917 7.456877 9.528364 3.508449 6.863784 30 C 5.066707 8.540233 10.508252 2.591493 7.937991 31 C 6.466827 9.667210 11.640349 1.157089 9.257724 32 H 3.324383 4.975821 6.088878 10.928999 2.141265 33 H 2.921901 2.735603 4.161717 9.370466 2.157146 34 H 4.010936 3.305702 3.916771 11.028458 2.189815 35 H 2.789730 5.287379 7.162961 9.298821 2.822641 36 H 4.059116 5.511305 6.980789 11.047456 2.769218 37 H 3.259910 6.392847 7.979888 10.142293 3.499807 38 H 3.770639 1.950289 4.081801 9.653533 1.941776 39 H 5.273533 3.574490 4.984767 11.504365 2.711061 40 H 7.560411 6.030732 5.727846 15.020426 4.719814 41 H 7.576272 5.313145 5.863321 13.978915 4.712511 42 H 6.363932 3.225817 2.147385 12.788555 4.007216 43 H 3.351265 7.356616 8.685044 7.736100 5.834638 44 H 7.100956 2.100451 2.148387 11.829714 4.965673 45 H 4.100861 8.318345 9.928700 5.628261 7.126475 46 H 2.444746 5.689881 7.832238 5.650219 4.780683 47 H 5.840289 9.688389 11.446340 3.484483 8.901491 48 H 4.840824 7.570348 9.703591 3.489456 7.181950 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422630 5.905070 4.278552 2.219602 19 C 4.432174 4.393485 2.446658 4.862194 5.814056 20 C 4.733286 4.804582 2.435015 4.684619 6.165402 21 C 4.900759 2.535537 3.615901 6.121882 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530797 7.036632 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166606 6.682116 8.333419 6.593429 4.727559 27 C 5.211161 5.747868 7.034552 5.380257 4.114446 28 C 7.354620 7.797389 9.430522 7.667546 5.972630 29 C 6.571058 7.010580 8.300519 6.648694 5.498392 30 C 7.532646 7.944718 9.420311 7.695674 6.299093 31 C 8.911415 9.267250 10.721583 9.006369 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742485 3.769920 3.755745 39 H 3.750590 3.880419 2.126387 3.626152 4.949019 40 H 5.142541 5.073633 3.421957 5.642332 6.450194 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086878 2.874596 3.923981 6.397657 5.602760 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353402 6.877795 8.607195 6.892670 4.856993 46 H 4.553384 5.128093 6.179790 4.627261 3.701631 47 H 8.295334 8.709912 10.418306 8.638842 6.870417 48 H 7.031992 7.427439 8.542407 6.982363 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310796 6.798873 4.487940 4.987975 22 C 6.646711 7.297452 1.365057 7.992976 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798464 1.474481 9.249585 9.165302 25 C 4.861953 4.345265 7.250925 5.529779 5.066682 26 C 9.112491 9.156484 2.509589 10.475909 10.518602 27 C 8.083721 7.567615 2.480818 9.389348 8.941236 28 C 10.302034 10.145722 3.778048 11.659435 11.522392 29 C 9.400974 8.732631 3.759061 10.690189 10.097024 30 C 10.435955 9.960614 4.269541 11.761414 11.335889 31 C 11.783964 11.180478 5.703927 13.095584 12.546954 32 H 2.732621 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600780 5.458343 5.742157 34 H 2.888383 4.132013 4.740905 4.163710 5.122268 35 H 4.573335 3.848954 4.086571 5.597078 5.005701 36 H 3.398189 2.998777 5.344248 4.179508 3.846817 37 H 4.559790 4.625168 4.298077 5.519352 5.571652 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660732 4.801614 7.060742 4.346277 5.358930 43 H 7.565811 8.337007 2.207954 8.900175 9.581539 44 H 5.748221 4.895789 7.966438 6.310733 5.522879 45 H 9.241575 9.551491 2.739007 10.604816 10.885635 46 H 7.313435 6.601665 2.664370 8.576623 7.966096 47 H 11.237193 11.178216 4.653450 12.602213 12.552814 48 H 9.734355 8.808964 4.626268 10.970956 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043304 8.835300 0.000000 24 C 7.775674 2.538227 9.791867 0.000000 25 C 2.087989 7.680935 5.595092 7.925382 0.000000 26 C 8.844726 3.029945 11.092074 1.398755 9.069913 27 C 7.889220 3.766724 9.742775 1.398227 7.678688 28 C 9.864804 4.410950 12.192868 2.419302 9.875418 29 C 9.015232 4.948612 10.974839 2.418631 8.610388 30 C 9.945683 5.212612 12.144153 2.795255 9.669863 31 C 11.167825 6.623554 13.418103 4.229659 10.739276 32 H 4.940910 4.218815 4.815519 5.690457 6.035509 33 H 3.203849 3.832669 6.120535 4.605634 3.871772 34 H 2.648081 4.578738 5.108106 5.994948 4.136968 35 H 6.393205 4.854218 5.749661 4.886780 6.519108 36 H 6.153586 5.777890 4.341756 6.391552 6.577655 37 H 7.003246 4.628222 5.943319 5.360812 7.591877 38 H 3.702623 5.675476 5.133693 5.598719 3.171078 39 H 4.708110 7.286802 3.369636 7.427931 4.306945 40 H 4.986893 8.486824 2.159289 9.959135 6.266777 41 H 5.781234 9.433178 2.138943 9.846515 5.544532 42 H 1.080659 6.923251 5.139257 8.155124 3.146953 43 H 7.607692 1.079181 9.805856 2.942458 8.489473 44 H 3.132015 8.509064 6.182850 8.500626 1.080530 45 H 9.029512 2.734909 11.337366 2.159060 9.482361 46 H 7.255372 4.024907 8.833423 2.140989 6.933402 47 H 10.735328 5.073703 13.185218 3.402323 10.807193 48 H 9.313709 5.888649 11.124700 3.401640 8.674779 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073755 7.511006 8.384840 33 H 5.709602 4.866103 6.793984 6.099940 6.965714 34 H 7.037286 6.422641 8.245274 7.725877 8.553198 35 H 6.208861 4.685976 7.148629 5.868605 7.006717 36 H 7.673275 6.362465 8.730089 7.598726 8.701643 37 H 6.500610 5.568187 7.600418 6.816564 7.742316 38 H 6.934385 5.214787 7.774887 6.282916 7.495167 39 H 8.815332 7.018244 9.696784 8.090647 9.378232 40 H 11.126217 10.208073 12.358857 11.536319 12.551057 41 H 11.224214 9.494966 12.156477 10.573944 11.864473 42 H 9.154346 8.433569 10.255864 9.616194 10.469769 43 H 2.921026 4.307778 4.254801 5.307919 5.290330 44 H 9.644669 8.103559 10.338597 8.912525 10.006137 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282752 3.277210 0.000000 34 H 9.915859 2.613037 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057411 2.480725 4.851979 4.875153 1.772862 38 H 8.660194 4.038193 2.586020 3.467530 3.459954 39 H 10.528901 4.291892 4.529121 4.591822 3.529977 40 H 13.912168 4.480256 6.133129 4.639569 6.470637 41 H 13.013090 5.771304 6.598840 6.124998 5.566011 42 H 11.739070 4.899319 3.588778 2.548362 6.825077 43 H 6.630669 5.153879 4.677164 5.364094 5.908644 44 H 10.977121 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841823 5.931479 7.069542 6.667489 46 H 4.598915 5.560686 4.360164 5.905373 3.838107 47 H 2.670947 8.953418 7.691500 9.091761 8.164359 48 H 2.672875 8.037530 6.577139 8.241432 6.090521 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680005 2.435972 0.000000 40 H 4.990795 6.172177 6.056493 4.945695 0.000000 41 H 4.505567 6.271613 4.790545 2.501493 4.290932 42 H 6.420795 7.176778 4.530113 5.371933 4.624068 43 H 6.813189 5.588186 6.670868 8.347797 9.325439 44 H 7.261054 8.340701 3.696197 4.694895 7.081782 45 H 7.979195 6.701689 7.471970 9.321992 11.165795 46 H 5.535918 4.965293 4.288076 5.996051 9.448511 47 H 9.713279 8.508948 8.810423 10.755612 13.263523 48 H 7.846792 7.236315 6.354709 8.060394 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477865 7.589893 0.000000 44 H 5.812866 4.161989 9.319745 0.000000 45 H 11.661207 9.215432 2.264170 10.139504 0.000000 46 H 8.474603 7.866754 4.773330 7.332993 4.286454 47 H 13.207980 11.078444 4.708021 11.277711 2.455120 48 H 10.516628 10.006901 6.327835 8.855383 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991988974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2134 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 -0.000000969 -0.000000687 2 9 0.000000151 -0.000000844 -0.000000212 3 9 -0.000000032 0.000000203 -0.000000078 4 8 -0.000000057 0.000000455 0.000000183 5 7 -0.000000231 -0.000000245 0.000000937 6 7 -0.000000046 -0.000000030 -0.000000422 7 7 -0.000000073 0.000000040 0.000001090 8 7 -0.000000197 -0.000000545 0.000001761 9 7 -0.000000183 0.000001010 0.000000076 10 6 -0.000000042 -0.000000036 -0.000000022 11 6 0.000000063 -0.000000094 -0.000000536 12 6 0.000000018 -0.000000504 0.000000371 13 6 -0.000000015 0.000000013 0.000000044 14 6 0.000000070 0.000000323 -0.000000911 15 6 0.000000160 -0.000000340 -0.000000586 16 6 0.000000074 -0.000000353 -0.000000172 17 6 -0.000000051 0.000000517 0.000000098 18 6 0.000000085 -0.000000275 -0.000000446 19 6 0.000000030 -0.000000332 -0.000000177 20 6 -0.000000084 0.000000584 0.000000044 21 6 -0.000000075 -0.000000619 0.000001231 22 6 0.000000158 -0.000000861 -0.000000557 23 6 0.000000018 0.000000149 0.000000021 24 6 0.000000103 -0.000000015 -0.000000307 25 6 -0.000000102 -0.000000048 0.000001625 26 6 0.000000094 -0.000000280 -0.000000453 27 6 -0.000000048 0.000000521 -0.000000185 28 6 -0.000000013 0.000000008 -0.000000314 29 6 -0.000000048 0.000000769 -0.000000111 30 6 -0.000000064 0.000000526 -0.000000150 31 6 0.000000003 0.000000845 -0.000000086 32 1 0.000000136 -0.000000471 -0.000000649 33 1 0.000000034 -0.000000455 0.000000454 34 1 0.000000041 -0.000000825 0.000000302 35 1 0.000000009 0.000000636 -0.000000773 36 1 0.000000062 0.000000445 -0.000000933 37 1 0.000000133 0.000000213 -0.000001310 38 1 -0.000000109 0.000000513 0.000000519 39 1 -0.000000125 0.000000859 0.000000163 40 1 0.000000114 -0.000000663 -0.000000237 41 1 -0.000000122 0.000000959 0.000000130 42 1 0.000000010 -0.000001035 0.000001041 43 1 0.000000209 -0.000001108 -0.000000637 44 1 -0.000000272 0.000000328 0.000001892 45 1 0.000000142 -0.000000613 -0.000000567 46 1 -0.000000073 0.000000642 -0.000000149 47 1 0.000000065 -0.000000141 -0.000000375 48 1 -0.000000140 0.000001139 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 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 42 61 DE= -2.82D-11 DEPred=-1.26D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 ITU= 0 Eigenvalues --- 0.00151 0.00297 0.00326 0.00464 0.00552 Eigenvalues --- 0.00954 0.00999 0.01199 0.01522 0.01630 Eigenvalues --- 0.01855 0.01931 0.02023 0.02109 0.02126 Eigenvalues --- 0.02174 0.02189 0.02203 0.02214 0.02230 Eigenvalues --- 0.02234 0.02237 0.02253 0.02268 0.02276 Eigenvalues --- 0.02300 0.02309 0.02321 0.02361 0.02511 Eigenvalues --- 0.02550 0.02691 0.02940 0.03914 0.04879 Eigenvalues --- 0.04907 0.04932 0.05496 0.05604 0.05684 Eigenvalues --- 0.05859 0.05909 0.06156 0.06548 0.06733 Eigenvalues --- 0.07449 0.08293 0.08456 0.09412 0.12496 Eigenvalues --- 0.14352 0.15104 0.15461 0.15929 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16034 0.16082 0.16124 0.16753 0.17109 Eigenvalues --- 0.17910 0.19269 0.20662 0.22040 0.22259 Eigenvalues --- 0.22817 0.23095 0.23261 0.24113 0.24136 Eigenvalues --- 0.24411 0.24738 0.24855 0.25009 0.25095 Eigenvalues --- 0.25176 0.25773 0.26106 0.26963 0.27618 Eigenvalues --- 0.27914 0.28740 0.29249 0.30022 0.31537 Eigenvalues --- 0.32217 0.32711 0.33845 0.34563 0.34649 Eigenvalues --- 0.34754 0.34800 0.34948 0.35089 0.35245 Eigenvalues --- 0.35516 0.35533 0.35587 0.35627 0.35694 Eigenvalues --- 0.35709 0.35766 0.35800 0.35963 0.36177 Eigenvalues --- 0.36381 0.40763 0.42315 0.42611 0.42856 Eigenvalues --- 0.43300 0.44229 0.45190 0.46298 0.46511 Eigenvalues --- 0.47024 0.47127 0.47752 0.47970 0.48127 Eigenvalues --- 0.48805 0.49386 0.49937 0.50787 0.52368 Eigenvalues --- 0.52915 0.53379 0.55081 0.56405 0.61580 Eigenvalues --- 0.63917 0.66411 1.30133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.83360516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51216942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 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2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13123 -0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79978 0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71854 D7 1.40387 -0.00000 0.00000 -0.00000 -0.00000 1.40387 D8 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99011 -0.00000 0.00000 0.00000 0.00000 -0.99010 D11 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0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14113 -0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 -0.00000 0.00000 0.00000 0.00000 -0.96058 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 -0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 -0.00000 0.00000 0.00000 0.00000 1.94783 D64 -1.22014 -0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 -0.00000 0.00000 0.00000 0.00000 -2.15826 D66 0.95696 0.00000 0.00000 0.00000 0.00000 0.95696 D67 -0.09073 -0.00000 0.00000 0.00000 0.00000 -0.09073 D68 3.02449 0.00000 0.00000 0.00000 0.00000 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 -0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 -0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02254 -0.00000 0.00000 -0.00006 -0.00006 -3.02260 D90 0.12001 -0.00000 0.00000 -0.00006 -0.00006 0.11994 D91 0.12576 -0.00000 0.00000 -0.00007 -0.00007 0.12569 D92 -3.01488 -0.00000 0.00000 -0.00007 -0.00007 -3.01495 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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=-1.461873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759746 2.566660 2 9 0 -3.543446 -1.055014 1.754647 3 9 0 -7.013406 -1.082251 -1.381411 4 8 0 -0.862330 0.244488 -1.287210 5 7 0 -2.099026 2.037830 0.691492 6 7 0 1.536901 -1.035411 0.247048 7 7 0 -1.809553 2.731375 -0.433508 8 7 0 -3.459858 3.749810 0.707999 9 7 0 8.612175 1.017422 -1.643660 10 6 0 -1.548991 -0.227372 -0.153784 11 6 0 -0.892898 -1.582424 0.254262 12 6 0 -1.400885 0.801085 0.990622 13 6 0 -3.031319 -0.457724 -0.478491 14 6 0 -0.803449 -2.536937 -0.940220 15 6 0 0.470511 -1.411107 0.874464 16 6 0 -3.957856 -0.859281 0.478595 17 6 0 -3.517292 -0.278519 -1.772414 18 6 0 2.641098 -0.992002 1.073308 19 6 0 -5.295856 -1.076201 0.211070 20 6 0 -4.853216 -0.484074 -2.093822 21 6 0 -3.086823 2.660101 1.352036 22 6 0 2.395867 -1.350552 2.367404 23 6 0 -5.720540 -0.879297 -1.091550 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652988 3.745243 -0.378268 26 6 0 5.119432 -0.637606 1.247380 27 6 0 3.985964 -0.089407 -0.805818 28 6 0 6.322548 -0.229831 0.699583 29 6 0 5.185197 0.319998 -1.363238 30 6 0 6.361201 0.252938 -0.611906 31 6 0 7.606802 0.676013 -1.183748 32 1 0 -1.543582 -2.021500 1.015014 33 1 0 -0.341148 1.025304 1.121047 34 1 0 -1.805787 0.414218 1.924126 35 1 0 -0.140025 -2.123275 -1.698994 36 1 0 -1.788611 -2.697622 -1.382205 37 1 0 -0.408846 -3.503372 -0.619130 38 1 0 -1.035540 1.201923 -1.363732 39 1 0 -2.814123 0.022700 -2.538477 40 1 0 -5.978577 -1.386716 0.991349 41 1 0 -5.223745 -0.343238 -3.101752 42 1 0 -3.491589 2.291173 2.283636 43 1 0 3.081603 -1.391267 3.199715 44 1 0 -2.680981 4.504534 -1.146538 45 1 0 5.108589 -1.019305 2.261969 46 1 0 3.068372 -0.041371 -1.378753 47 1 0 7.236029 -0.286019 1.280187 48 1 0 5.216754 0.693610 -2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629864 4.257932 6.293239 0.000000 5 N 5.098625 3.575238 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122243 4.781455 7 N 5.972408 4.704375 6.520917 2.794753 1.352932 8 N 7.172571 4.918210 6.351548 4.797426 2.187009 9 N 9.349651 12.790724 15.768202 9.512662 11.010178 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390539 3.840854 12 C 3.691028 2.935883 6.377609 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118979 6.393303 2.803604 5.026878 15 C 1.748577 4.124728 7.823435 3.031550 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448743 17 C 6.256456 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222281 9.962090 4.401700 5.638657 19 C 6.514866 2.335384 2.342223 4.862634 4.488621 20 C 7.391055 4.105140 2.351971 4.136254 4.658706 21 C 5.970957 3.764661 6.074124 4.212976 1.341372 22 C 1.717605 5.978148 10.132128 5.149389 5.873149 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597607 11.121871 5.186148 6.576434 25 C 7.105461 5.327730 6.582116 4.035829 2.089622 26 C 4.709789 8.687751 12.422320 6.556197 7.718362 27 C 4.970125 8.011267 11.059077 4.883562 6.617718 28 C 6.082374 9.956502 13.524231 7.469591 8.721541 29 C 6.287468 9.370223 12.278948 6.048476 7.760978 30 C 6.764312 10.267100 13.463098 7.255033 8.744149 31 C 8.194885 11.660131 14.726882 8.480750 9.978686 32 H 2.772961 2.341070 6.045165 3.301370 4.109909 33 H 3.318802 3.870902 7.431226 2.584764 2.073611 34 H 3.408558 2.281847 6.347070 3.351357 2.059488 35 H 4.370561 4.965087 6.959020 2.509500 5.183330 36 H 4.781767 3.951891 5.468812 3.085942 5.178908 37 H 3.809010 4.631953 7.075529 3.833854 5.939644 38 H 5.231712 4.594306 6.399426 0.975981 2.460425 39 H 6.470619 4.486010 4.493739 2.329025 3.873605 40 H 6.910532 2.573424 2.606446 5.833408 5.183469 41 H 8.348628 5.187932 2.590097 4.760245 5.460958 42 H 5.864598 3.388138 6.100472 4.883940 2.130337 43 H 2.453820 6.789150 11.090149 6.193771 6.699911 44 H 8.045485 6.330031 7.073700 4.634142 3.130759 45 H 4.441693 8.666969 12.657841 7.060149 7.985123 46 H 4.893056 7.386596 10.135368 3.942145 5.942306 47 H 6.784520 10.817280 14.517730 8.512131 9.637951 48 H 7.108816 9.843585 12.398717 6.192876 8.047557 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630829 12.598818 0.000000 10 C 3.215015 2.983341 4.495783 10.344977 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543473 2.433346 3.607523 10.356042 1.545745 13 C 4.661412 3.415419 4.392579 11.794263 1.534859 14 C 3.023479 5.387403 7.021134 10.088720 2.551157 15 C 1.293053 4.906082 6.489266 8.861456 2.556738 16 C 5.502453 4.282516 4.641589 12.885328 2.569405 17 C 5.495087 3.710594 4.731088 12.199181 2.548880 18 C 1.379798 5.995191 7.735625 6.861011 4.432523 19 C 6.832973 5.202636 5.187313 14.186494 3.859096 20 C 6.827682 4.728598 5.264734 13.556323 3.840253 21 C 6.021347 2.196512 1.319623 12.187663 3.601378 22 C 2.309339 6.495597 7.940833 7.767782 4.814543 23 C 7.381508 5.363375 5.456894 14.468209 4.325070 24 C 2.456619 6.692321 8.566943 5.386746 5.534373 25 C 6.387554 1.319986 1.353158 11.659593 4.129271 26 C 3.740781 7.885826 9.651144 4.826644 6.826377 27 C 2.828668 6.456271 8.513019 4.829998 5.574936 28 C 4.874030 8.728327 10.560922 3.505542 7.917662 29 C 4.211914 7.456920 9.528411 3.508449 6.863795 30 C 5.066707 8.540240 10.508257 2.591493 7.937992 31 C 6.466827 9.667218 11.640356 1.157089 9.257726 32 H 3.324383 4.975819 6.088874 10.928999 2.141264 33 H 2.921898 2.735604 4.161718 9.370468 2.157146 34 H 4.010932 3.305702 3.916770 11.028458 2.189816 35 H 2.789733 5.287381 7.162962 9.298820 2.822641 36 H 4.059118 5.511304 6.980788 11.047455 2.769218 37 H 3.259913 6.392848 7.979887 10.142291 3.499807 38 H 3.770640 1.950291 4.081803 9.653539 1.941776 39 H 5.273534 3.574490 4.984770 11.504367 2.711061 40 H 7.560411 6.030726 5.727839 15.020427 4.719814 41 H 7.576273 5.313142 5.863322 13.978917 4.712511 42 H 6.363927 3.225817 2.147385 12.788558 4.007216 43 H 3.351265 7.356622 8.685046 7.736104 5.834639 44 H 7.100958 2.100451 2.148387 11.829728 4.965672 45 H 4.100868 8.318285 9.928623 5.628260 7.126457 46 H 2.444738 5.689970 7.832328 5.650219 4.780709 47 H 5.840293 9.688341 11.446279 3.484483 8.901477 48 H 4.840819 7.570421 9.703671 3.489457 7.181968 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480141 17 C 3.563008 3.644049 1.393744 3.627387 4.918464 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862194 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615901 6.121881 5.427470 22 C 3.916007 4.576067 6.192786 4.752211 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939408 5.530794 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221151 6.572851 6.157397 26 C 6.166610 6.682087 8.333411 6.593450 4.727562 27 C 5.211158 5.747896 7.034562 5.380237 4.114444 28 C 7.354623 7.797365 9.430515 7.667563 5.972632 29 C 6.571055 7.010604 8.300528 6.648677 5.498391 30 C 7.532646 7.944718 9.420312 7.695674 6.299093 31 C 8.911415 9.267251 10.721584 9.006369 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834569 4.233022 3.100828 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769921 3.755748 39 H 3.750590 3.880421 2.126387 3.626151 4.949019 40 H 5.142541 5.073633 3.421957 5.642333 6.450194 41 H 5.617353 5.715878 3.420722 5.387351 7.026748 42 H 5.086876 2.874595 3.923981 6.397655 5.602757 43 H 4.950645 5.457032 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290405 7.000797 45 H 6.353411 6.877746 8.607182 6.892707 4.856999 46 H 4.553377 5.128150 6.179809 4.627219 3.701627 47 H 8.295339 8.709875 10.418294 8.638869 6.870420 48 H 7.031987 7.427481 8.542421 6.982332 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310798 6.798869 4.487937 4.987977 22 C 6.646709 7.297452 1.365057 7.992974 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861948 4.345266 7.250925 5.529774 5.066681 26 C 9.112482 9.156479 2.509589 10.475902 10.518599 27 C 8.083731 7.567623 2.480818 9.389356 8.941243 28 C 10.302027 10.145718 3.778048 11.659429 11.522389 29 C 9.400982 8.732638 3.759061 10.690196 10.097030 30 C 10.435955 9.960615 4.269542 11.761415 11.335891 31 C 11.783965 11.180480 5.703928 13.095585 12.546956 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600777 5.458343 5.742157 34 H 2.888384 4.132015 4.740899 4.163711 5.122271 35 H 4.573336 3.848953 4.086574 5.597079 5.005700 36 H 3.398190 2.998776 5.344250 4.179509 3.846817 37 H 4.559790 4.625168 4.298080 5.519352 5.571651 38 H 4.022768 2.918532 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660729 4.801617 7.060735 4.346276 5.358933 43 H 7.565810 8.337007 2.207954 8.900173 9.581538 44 H 5.748215 4.895788 7.966439 6.310727 5.522876 45 H 9.241561 9.551483 2.739009 10.604805 10.885630 46 H 7.313453 6.601680 2.664370 8.576637 7.966107 47 H 11.237181 11.178208 4.653450 12.602203 12.552809 48 H 9.734369 8.808976 4.626269 10.970968 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775671 2.538228 9.791867 0.000000 25 C 2.087989 7.680936 5.595089 7.925383 0.000000 26 C 8.844685 3.029943 11.092069 1.398755 9.069874 27 C 7.889261 3.766728 9.742781 1.398227 7.678738 28 C 9.864769 4.410949 12.192864 2.419302 9.875385 29 C 9.015271 4.948616 10.974845 2.418631 8.610436 30 C 9.945685 5.212614 12.144154 2.795255 9.669870 31 C 11.167830 6.623556 13.418104 4.229659 10.739286 32 H 4.940907 4.218814 4.815518 5.690457 6.035507 33 H 3.203849 3.832668 6.120535 4.605630 3.871772 34 H 2.648080 4.578733 5.108109 5.994943 4.136967 35 H 6.393206 4.854219 5.749662 4.886783 6.519110 36 H 6.153586 5.777890 4.341756 6.391554 6.577656 37 H 7.003245 4.628222 5.943319 5.360815 7.591878 38 H 3.702626 5.675479 5.133691 5.598721 3.171081 39 H 4.708114 7.286802 3.369636 7.427933 4.306947 40 H 4.986889 8.486822 2.159289 9.959134 6.266770 41 H 5.781238 9.433178 2.138943 9.846516 5.544532 42 H 1.080659 6.923245 5.139259 8.155118 3.146953 43 H 7.607692 1.079181 9.805854 2.942460 8.489478 44 H 3.132014 8.509066 6.182845 8.500629 1.080530 45 H 9.029439 2.734904 11.337359 2.159061 9.482291 46 H 7.255451 4.024911 8.833434 2.140989 6.933496 47 H 10.735271 5.073701 13.185211 3.402323 10.807136 48 H 9.313777 5.888653 11.124710 3.401640 8.674862 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709568 4.866137 6.793956 6.099969 6.965713 34 H 7.037256 6.422664 8.245249 7.725898 8.553196 35 H 6.208883 4.685955 7.148647 5.868587 7.006718 36 H 7.673294 6.362447 8.730105 7.598710 8.701644 37 H 6.500641 5.568157 7.600444 6.816537 7.742316 38 H 6.934368 5.214816 7.774873 6.282942 7.495172 39 H 8.815329 7.018252 9.696781 8.090655 9.378234 40 H 11.126210 10.208081 12.358851 11.536326 12.551057 41 H 11.224212 9.494972 12.156476 10.573949 11.864474 42 H 9.154303 8.433605 10.255827 9.616228 10.469768 43 H 2.921021 4.307784 4.254800 5.307926 5.290334 44 H 9.644631 8.103613 10.338565 8.912579 10.006147 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282753 3.277210 0.000000 34 H 9.915858 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726587 0.000000 36 H 9.984718 2.502766 4.713979 4.540448 1.774279 37 H 9.057410 2.480725 4.851979 4.875152 1.772862 38 H 8.660199 4.038193 2.586020 3.467531 3.459955 39 H 10.528903 4.291891 4.529121 4.591824 3.529977 40 H 13.912169 4.480256 6.133129 4.639571 6.470638 41 H 13.013092 5.771302 6.598841 6.125000 5.566010 42 H 11.739071 4.899314 3.588777 2.548360 6.825077 43 H 6.630673 5.153877 4.677168 5.364092 5.908644 44 H 10.977133 6.968149 4.766739 5.188991 7.119657 45 H 4.581281 6.841832 5.931421 7.069491 6.667528 46 H 4.598915 5.560679 4.360231 5.905420 3.838058 47 H 2.670947 8.953423 7.691456 9.091722 8.164387 48 H 2.672875 8.037524 6.577186 8.241468 6.090487 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804892 0.000000 39 H 3.128705 4.680004 2.435971 0.000000 40 H 4.990797 6.172178 6.056491 4.945695 0.000000 41 H 4.505565 6.271612 4.790543 2.501493 4.290932 42 H 6.420794 7.176776 4.530115 5.371937 4.624066 43 H 6.813188 5.588184 6.670873 8.347798 9.325436 44 H 7.261055 8.340702 3.696199 4.694897 7.081774 45 H 7.979230 6.701747 7.471939 9.321986 11.165783 46 H 5.535879 4.965231 4.288134 5.996066 9.448525 47 H 9.713305 8.508988 8.810399 10.755606 13.263513 48 H 7.846763 7.236268 6.354752 8.060406 11.875643 41 42 43 44 45 41 H 0.000000 42 H 6.240424 0.000000 43 H 10.477865 7.589889 0.000000 44 H 5.812865 4.161989 9.319751 0.000000 45 H 11.661205 9.215356 2.264155 10.139434 0.000000 46 H 8.474612 7.866826 4.773339 7.333092 4.286455 47 H 13.207976 11.078385 4.708016 11.277654 2.455118 48 H 10.516636 10.006962 6.327844 8.855474 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991819095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 366 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000001129 -0.000000794 2 9 0.000000112 -0.000000841 -0.000000231 3 9 -0.000000116 0.000000198 -0.000000102 4 8 -0.000000074 0.000000484 0.000000050 5 7 -0.000000122 -0.000000507 0.000000947 6 7 0.000000134 -0.000000145 -0.000000343 7 7 0.000000047 0.000000318 0.000001411 8 7 0.000000156 -0.000000150 0.000001676 9 7 -0.000000148 0.000001035 0.000000068 10 6 0.000000009 -0.000000063 0.000000225 11 6 0.000000107 -0.000000111 -0.000000531 12 6 0.000000004 -0.000000458 0.000000313 13 6 -0.000000030 0.000000045 -0.000000098 14 6 0.000000069 0.000000298 -0.000000914 15 6 0.000000045 -0.000000147 -0.000000473 16 6 0.000000148 -0.000000391 -0.000000026 17 6 -0.000000097 0.000000541 0.000000050 18 6 0.000000126 -0.000000368 -0.000000489 19 6 -0.000000091 -0.000000338 -0.000000227 20 6 -0.000000124 0.000000572 0.000000075 21 6 -0.000000025 -0.000000848 0.000001061 22 6 0.000000168 -0.000000630 -0.000000594 23 6 0.000000184 0.000000175 0.000000007 24 6 0.000000002 -0.000000049 -0.000000415 25 6 -0.000000606 -0.000000211 0.000001399 26 6 0.000000101 -0.000000188 -0.000000489 27 6 -0.000000041 0.000000473 -0.000000157 28 6 -0.000000007 0.000000011 -0.000000369 29 6 -0.000000074 0.000000750 0.000000015 30 6 -0.000000044 0.000000522 -0.000000131 31 6 -0.000000057 0.000000810 -0.000000078 32 1 0.000000148 -0.000000492 -0.000000674 33 1 -0.000000046 -0.000000444 0.000000443 34 1 0.000000043 -0.000000854 0.000000289 35 1 0.000000026 0.000000666 -0.000000786 36 1 0.000000051 0.000000447 -0.000000936 37 1 0.000000131 0.000000202 -0.000001312 38 1 -0.000000080 0.000000476 0.000000564 39 1 -0.000000099 0.000000843 0.000000193 40 1 0.000000133 -0.000000669 -0.000000216 41 1 -0.000000125 0.000000953 0.000000149 42 1 -0.000000068 -0.000001027 0.000001147 43 1 0.000000217 -0.000001078 -0.000000641 44 1 -0.000000267 0.000000319 0.000001934 45 1 0.000000148 -0.000000695 -0.000000559 46 1 -0.000000049 0.000000699 -0.000000104 47 1 0.000000073 -0.000000190 -0.000000399 48 1 -0.000000148 0.000001185 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000531 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 0.000000042 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 42 62 DE= 8.64D-12 DEPred=-1.46D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= -1 0 Eigenvalues --- 0.00139 0.00289 0.00328 0.00471 0.00554 Eigenvalues --- 0.00951 0.00993 0.01187 0.01525 0.01627 Eigenvalues --- 0.01856 0.01929 0.02022 0.02109 0.02126 Eigenvalues --- 0.02174 0.02190 0.02204 0.02215 0.02231 Eigenvalues --- 0.02234 0.02236 0.02253 0.02267 0.02272 Eigenvalues --- 0.02301 0.02308 0.02319 0.02361 0.02515 Eigenvalues --- 0.02551 0.02683 0.02936 0.03914 0.04900 Eigenvalues --- 0.04930 0.05037 0.05498 0.05605 0.05687 Eigenvalues --- 0.05889 0.05919 0.06346 0.06544 0.06906 Eigenvalues --- 0.07603 0.08303 0.08440 0.09410 0.12485 Eigenvalues --- 0.14363 0.15202 0.15469 0.15919 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16033 0.16079 0.16125 0.16743 0.17097 Eigenvalues --- 0.17908 0.19259 0.20663 0.22039 0.22266 Eigenvalues --- 0.22803 0.23153 0.23260 0.24122 0.24139 Eigenvalues --- 0.24423 0.24736 0.24837 0.25008 0.25095 Eigenvalues --- 0.25181 0.25771 0.26131 0.26975 0.27586 Eigenvalues --- 0.27971 0.28735 0.29284 0.30072 0.31525 Eigenvalues --- 0.32214 0.32704 0.33852 0.34565 0.34646 Eigenvalues --- 0.34758 0.34775 0.34951 0.35088 0.35250 Eigenvalues --- 0.35516 0.35532 0.35582 0.35629 0.35694 Eigenvalues --- 0.35724 0.35761 0.35806 0.35970 0.36178 Eigenvalues --- 0.36382 0.40752 0.42328 0.42613 0.42906 Eigenvalues --- 0.43323 0.44212 0.45186 0.46291 0.46553 Eigenvalues --- 0.47014 0.47126 0.47749 0.47960 0.48131 Eigenvalues --- 0.48795 0.49394 0.49978 0.50777 0.52317 Eigenvalues --- 0.52915 0.53380 0.55129 0.56407 0.61558 Eigenvalues --- 0.63802 0.66419 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.24592083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39356713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 -0.00001 -0.00001 3.13123 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00000 -0.00000 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D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.422665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759733 2.566671 2 9 0 -3.543448 -1.055008 1.754651 3 9 0 -7.013406 -1.082261 -1.381409 4 8 0 -0.862330 0.244479 -1.287210 5 7 0 -2.099026 2.037834 0.691480 6 7 0 1.536901 -1.035412 0.247053 7 7 0 -1.809548 2.731372 -0.433523 8 7 0 -3.459854 3.749816 0.707973 9 7 0 8.612171 1.017433 -1.643659 10 6 0 -1.548992 -0.227375 -0.153782 11 6 0 -0.892898 -1.582424 0.254272 12 6 0 -1.400887 0.801089 0.990618 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803448 -2.536943 -0.940206 15 6 0 0.470511 -1.411103 0.874472 16 6 0 -3.957857 -0.859282 0.478598 17 6 0 -3.517291 -0.278530 -1.772414 18 6 0 2.641098 -0.991999 1.073312 19 6 0 -5.295856 -1.076203 0.211073 20 6 0 -4.853215 -0.484086 -2.093821 21 6 0 -3.086823 2.660109 1.352017 22 6 0 2.395868 -1.350539 2.367411 23 6 0 -5.720539 -0.879305 -1.091548 24 6 0 3.935183 -0.570503 0.506054 25 6 0 -2.652983 3.745241 -0.378293 26 6 0 5.119444 -0.637670 1.247358 27 6 0 3.985951 -0.089343 -0.805794 28 6 0 6.322559 -0.229893 0.699560 29 6 0 5.185184 0.320065 -1.363214 30 6 0 6.361199 0.252942 -0.611904 31 6 0 7.606799 0.676021 -1.183747 32 1 0 -1.543582 -2.021497 1.015025 33 1 0 -0.341150 1.025308 1.121044 34 1 0 -1.805791 0.414228 1.924123 35 1 0 -0.140024 -2.123284 -1.698982 36 1 0 -1.788610 -2.697631 -1.382190 37 1 0 -0.408845 -3.503376 -0.619111 38 1 0 -1.035538 1.201915 -1.363737 39 1 0 -2.814122 0.022686 -2.538477 40 1 0 -5.978578 -1.386715 0.991353 41 1 0 -5.223744 -0.343254 -3.101752 42 1 0 -3.491593 2.291188 2.283619 43 1 0 3.081604 -1.391244 3.199722 44 1 0 -2.680974 4.504527 -1.146568 45 1 0 5.108609 -1.019425 2.261925 46 1 0 3.068350 -0.041261 -1.378711 47 1 0 7.236048 -0.286131 1.280145 48 1 0 5.216731 0.693727 -2.380208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629864 4.257932 6.293238 0.000000 5 N 5.098627 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122242 4.781456 7 N 5.972407 4.704380 6.520921 2.794752 1.352932 8 N 7.172574 4.918218 6.351552 4.797424 2.187009 9 N 9.349650 12.790723 15.768200 9.512659 11.010170 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390539 3.840854 12 C 3.691029 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124729 7.823436 3.031549 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222283 9.962091 4.401699 5.638658 19 C 6.514868 2.335384 2.342224 4.862634 4.488624 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970960 3.764667 6.074125 4.212975 1.341372 22 C 1.717605 5.978151 10.132130 5.149388 5.873150 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597609 11.121870 5.186147 6.576434 25 C 7.105461 5.327736 6.582120 4.035827 2.089622 26 C 4.709789 8.687762 12.422323 6.556206 7.718395 27 C 4.970123 8.011257 11.059072 4.883547 6.617678 28 C 6.082373 9.956511 13.524234 7.469599 8.721567 29 C 6.287466 9.370214 12.278942 6.048463 7.760941 30 C 6.764311 10.267101 13.463096 7.255031 8.744144 31 C 8.194884 11.660131 14.726880 8.480747 9.978680 32 H 2.772962 2.341070 6.045166 3.301370 4.109911 33 H 3.318801 3.870903 7.431226 2.584765 2.073611 34 H 3.408562 2.281847 6.347068 3.351357 2.059489 35 H 4.370561 4.965087 6.959020 2.509499 5.183329 36 H 4.781767 3.951890 5.468813 3.085941 5.178908 37 H 3.809010 4.631953 7.075530 3.833853 5.939644 38 H 5.231710 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329024 3.873603 40 H 6.910535 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760244 5.460957 42 H 5.864605 3.388145 6.100471 4.883939 2.130337 43 H 2.453821 6.789153 11.090151 6.193769 6.699909 44 H 8.045485 6.330037 7.073706 4.634140 3.130760 45 H 4.441693 8.666988 12.657846 7.060165 7.985182 46 H 4.893054 7.386577 10.135358 3.942114 5.942231 47 H 6.784520 10.817295 14.517735 8.512144 9.637995 48 H 7.108814 9.843570 12.398708 6.192854 8.047496 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630816 12.598805 0.000000 10 C 3.215016 2.983342 4.495784 10.344975 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356039 1.545744 13 C 4.661412 3.415422 4.392581 11.794261 1.534859 14 C 3.023477 5.387402 7.021134 10.088722 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282521 4.641595 12.885326 2.569405 17 C 5.495087 3.710596 4.731088 12.199179 2.548880 18 C 1.379797 5.995190 7.735626 6.861010 4.432524 19 C 6.832974 5.202642 5.187319 14.186492 3.859096 20 C 6.827682 4.728601 5.264735 13.556321 3.840253 21 C 6.021349 2.196512 1.319623 12.187655 3.601378 22 C 2.309339 6.495595 7.940834 7.767780 4.814544 23 C 7.381508 5.363379 5.456898 14.468207 4.325070 24 C 2.456619 6.692318 8.566943 5.386746 5.534374 25 C 6.387552 1.319986 1.353158 11.659579 4.129271 26 C 3.740778 7.885856 9.651182 4.826644 6.826387 27 C 2.828671 6.456225 8.512970 4.829998 5.574923 28 C 4.874027 8.728352 10.560954 3.505542 7.917670 29 C 4.211917 7.456876 9.528362 3.508449 6.863784 30 C 5.066707 8.540231 10.508249 2.591493 7.937991 31 C 6.466827 9.667207 11.640345 1.157089 9.257724 32 H 3.324383 4.975821 6.088878 10.928999 2.141265 33 H 2.921900 2.735603 4.161717 9.370464 2.157146 34 H 4.010936 3.305702 3.916771 11.028457 2.189815 35 H 2.789731 5.287379 7.162961 9.298822 2.822641 36 H 4.059117 5.511305 6.980789 11.047457 2.769218 37 H 3.259911 6.392847 7.979888 10.142295 3.499807 38 H 3.770638 1.950289 4.081801 9.653532 1.941776 39 H 5.273533 3.574490 4.984767 11.504364 2.711061 40 H 7.560412 6.030732 5.727847 15.020425 4.719814 41 H 7.576272 5.313145 5.863322 13.978914 4.712511 42 H 6.363931 3.225817 2.147385 12.788552 4.007217 43 H 3.351265 7.356616 8.685044 7.736100 5.834638 44 H 7.100955 2.100451 2.148387 11.829710 4.965673 45 H 4.100861 8.318342 9.928695 5.628261 7.126474 46 H 2.444746 5.689883 7.832239 5.650219 4.780684 47 H 5.840290 9.688385 11.446335 3.484483 8.901490 48 H 4.840823 7.570348 9.703591 3.489456 7.181950 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422629 5.905070 4.278552 2.219603 19 C 4.432174 4.393485 2.446658 4.862194 5.814056 20 C 4.733286 4.804582 2.435015 4.684619 6.165402 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517450 24 C 4.939407 5.530796 7.036632 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166606 6.682114 8.333418 6.593430 4.727559 27 C 5.211161 5.747868 7.034552 5.380256 4.114446 28 C 7.354620 7.797387 9.430522 7.667548 5.972630 29 C 6.571058 7.010580 8.300519 6.648694 5.498392 30 C 7.532646 7.944716 9.420311 7.695675 6.299093 31 C 8.911415 9.267249 10.721582 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834567 4.233023 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742485 3.769920 3.755745 39 H 3.750590 3.880419 2.126387 3.626152 4.949019 40 H 5.142541 5.073633 3.421957 5.642332 6.450194 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086879 2.874596 3.923982 6.397657 5.602760 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000795 45 H 6.353403 6.877792 8.607195 6.892672 4.856994 46 H 4.553384 5.128094 6.179791 4.627260 3.701631 47 H 8.295334 8.709909 10.418305 8.638844 6.870417 48 H 7.031992 7.427439 8.542407 6.982363 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729299 4.310797 6.798872 4.487941 4.987976 22 C 6.646711 7.297452 1.365057 7.992976 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798464 1.474481 9.249585 9.165302 25 C 4.861953 4.345266 7.250924 5.529779 5.066682 26 C 9.112490 9.156484 2.509589 10.475909 10.518602 27 C 8.083722 7.567615 2.480818 9.389348 8.941236 28 C 10.302033 10.145722 3.778048 11.659435 11.522392 29 C 9.400974 8.732630 3.759061 10.690189 10.097024 30 C 10.435955 9.960614 4.269541 11.761414 11.335889 31 C 11.783964 11.180478 5.703927 13.095584 12.546953 32 H 2.732622 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600779 5.458343 5.742157 34 H 2.888383 4.132013 4.740905 4.163710 5.122269 35 H 4.573336 3.848954 4.086571 5.597079 5.005700 36 H 3.398189 2.998777 5.344248 4.179508 3.846817 37 H 4.559790 4.625168 4.298077 5.519352 5.571652 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660733 4.801615 7.060741 4.346279 5.358931 43 H 7.565812 8.337007 2.207954 8.900175 9.581539 44 H 5.748221 4.895789 7.966437 6.310733 5.522879 45 H 9.241574 9.551490 2.739007 10.604815 10.885635 46 H 7.313435 6.601665 2.664370 8.576623 7.966096 47 H 11.237192 11.178215 4.653450 12.602213 12.552814 48 H 9.734355 8.808964 4.626268 10.970956 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043305 8.835300 0.000000 24 C 7.775672 2.538227 9.791867 0.000000 25 C 2.087990 7.680935 5.595092 7.925380 0.000000 26 C 8.844723 3.029945 11.092073 1.398755 9.069910 27 C 7.889219 3.766725 9.742774 1.398227 7.678688 28 C 9.864800 4.410950 12.192867 2.419302 9.875414 29 C 9.015231 4.948612 10.974838 2.418631 8.610387 30 C 9.945681 5.212612 12.144153 2.795255 9.669861 31 C 11.167823 6.623554 13.418103 4.229659 10.739273 32 H 4.940910 4.218815 4.815519 5.690457 6.035509 33 H 3.203849 3.832668 6.120535 4.605632 3.871772 34 H 2.648081 4.578738 5.108107 5.994947 4.136968 35 H 6.393205 4.854218 5.749661 4.886780 6.519108 36 H 6.153586 5.777890 4.341757 6.391552 6.577655 37 H 7.003247 4.628222 5.943319 5.360813 7.591877 38 H 3.702624 5.675476 5.133693 5.598718 3.171078 39 H 4.708111 7.286802 3.369636 7.427931 4.306945 40 H 4.986894 8.486824 2.159289 9.959135 6.266777 41 H 5.781235 9.433178 2.138943 9.846514 5.544532 42 H 1.080659 6.923250 5.139259 8.155122 3.146953 43 H 7.607692 1.079181 9.805856 2.942458 8.489473 44 H 3.132015 8.509064 6.182850 8.500625 1.080530 45 H 9.029508 2.734909 11.337366 2.159060 9.482357 46 H 7.255373 4.024907 8.833423 2.140989 6.933404 47 H 10.735324 5.073703 13.185217 3.402323 10.807188 48 H 9.313709 5.888649 11.124700 3.401640 8.674779 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073756 7.511006 8.384840 33 H 5.709600 4.866103 6.793982 6.099940 6.965712 34 H 7.037284 6.422640 8.245272 7.725877 8.553197 35 H 6.208862 4.685976 7.148630 5.868605 7.006718 36 H 7.673276 6.362464 8.730090 7.598726 8.701644 37 H 6.500612 5.568187 7.600420 6.816564 7.742317 38 H 6.934384 5.214787 7.774886 6.282916 7.495166 39 H 8.815332 7.018243 9.696784 8.090647 9.378231 40 H 11.126216 10.208073 12.358857 11.536319 12.551056 41 H 11.224213 9.494966 12.156477 10.573943 11.864472 42 H 9.154343 8.433568 10.255860 9.616193 10.469767 43 H 2.921026 4.307778 4.254801 5.307920 5.290330 44 H 9.644666 8.103559 10.338593 8.912524 10.006134 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282750 3.277210 0.000000 34 H 9.915858 2.613038 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540448 1.774279 37 H 9.057412 2.480725 4.851979 4.875153 1.772862 38 H 8.660193 4.038193 2.586020 3.467530 3.459954 39 H 10.528900 4.291892 4.529121 4.591822 3.529977 40 H 13.912168 4.480257 6.133129 4.639570 6.470637 41 H 13.013089 5.771304 6.598840 6.124998 5.566011 42 H 11.739067 4.899319 3.588778 2.548362 6.825078 43 H 6.630669 5.153879 4.677165 5.364094 5.908644 44 H 10.977117 6.968151 4.766739 5.188992 7.119653 45 H 4.581282 6.841824 5.931476 7.069540 6.667491 46 H 4.598915 5.560686 4.360165 5.905373 3.838106 47 H 2.670947 8.953418 7.691497 9.091758 8.164360 48 H 2.672875 8.037530 6.577139 8.241432 6.090521 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680004 2.435971 0.000000 40 H 4.990796 6.172178 6.056493 4.945695 0.000000 41 H 4.505567 6.271613 4.790545 2.501493 4.290932 42 H 6.420796 7.176779 4.530113 5.371934 4.624069 43 H 6.813189 5.588186 6.670868 8.347797 9.325439 44 H 7.261055 8.340701 3.696197 4.694895 7.081782 45 H 7.979196 6.701692 7.471968 9.321991 11.165795 46 H 5.535917 4.965292 4.288077 5.996051 9.448511 47 H 9.713281 8.508950 8.810422 10.755611 13.263523 48 H 7.846792 7.236314 6.354709 8.060393 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477866 7.589893 0.000000 44 H 5.812866 4.161989 9.319745 0.000000 45 H 11.661207 9.215427 2.264169 10.139500 0.000000 46 H 8.474603 7.866755 4.773330 7.332994 4.286454 47 H 13.207979 11.078440 4.708021 11.277707 2.455119 48 H 10.516628 10.006901 6.327835 8.855383 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991949129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3085 376. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000000958 -0.000000673 2 9 0.000000160 -0.000000842 -0.000000222 3 9 -0.000000034 0.000000203 -0.000000078 4 8 -0.000000054 0.000000468 0.000000191 5 7 -0.000000248 -0.000000216 0.000000901 6 7 -0.000000043 -0.000000002 -0.000000427 7 7 -0.000000066 0.000000031 0.000001060 8 7 -0.000000221 -0.000000572 0.000001773 9 7 -0.000000177 0.000001011 0.000000071 10 6 -0.000000036 -0.000000040 -0.000000049 11 6 0.000000056 -0.000000081 -0.000000536 12 6 0.000000024 -0.000000512 0.000000376 13 6 -0.000000027 0.000000019 0.000000051 14 6 0.000000070 0.000000319 -0.000000913 15 6 0.000000174 -0.000000367 -0.000000578 16 6 0.000000097 -0.000000347 -0.000000159 17 6 -0.000000049 0.000000517 0.000000100 18 6 0.000000092 -0.000000287 -0.000000459 19 6 0.000000030 -0.000000335 -0.000000166 20 6 -0.000000069 0.000000589 0.000000039 21 6 -0.000000081 -0.000000598 0.000001258 22 6 0.000000149 -0.000000867 -0.000000559 23 6 -0.000000000 0.000000147 0.000000004 24 6 0.000000103 -0.000000012 -0.000000311 25 6 -0.000000069 -0.000000070 0.000001646 26 6 0.000000082 -0.000000281 -0.000000449 27 6 -0.000000048 0.000000517 -0.000000186 28 6 -0.000000011 0.000000006 -0.000000312 29 6 -0.000000053 0.000000768 -0.000000111 30 6 -0.000000058 0.000000532 -0.000000158 31 6 -0.000000007 0.000000841 -0.000000077 32 1 0.000000130 -0.000000472 -0.000000648 33 1 0.000000034 -0.000000453 0.000000457 34 1 0.000000036 -0.000000833 0.000000299 35 1 0.000000009 0.000000636 -0.000000770 36 1 0.000000063 0.000000445 -0.000000931 37 1 0.000000133 0.000000216 -0.000001308 38 1 -0.000000105 0.000000510 0.000000526 39 1 -0.000000135 0.000000854 0.000000168 40 1 0.000000110 -0.000000665 -0.000000234 41 1 -0.000000122 0.000000960 0.000000130 42 1 0.000000010 -0.000001034 0.000001035 43 1 0.000000207 -0.000001107 -0.000000634 44 1 -0.000000270 0.000000328 0.000001892 45 1 0.000000143 -0.000000610 -0.000000571 46 1 -0.000000071 0.000000644 -0.000000145 47 1 0.000000068 -0.000000143 -0.000000373 48 1 -0.000000142 0.000001140 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000524 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 0.000000034 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 42 63 DE= -1.27D-11 DEPred=-1.42D-11 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 -1 0 Eigenvalues --- 0.00150 0.00297 0.00327 0.00466 0.00552 Eigenvalues --- 0.00950 0.01000 0.01198 0.01523 0.01636 Eigenvalues --- 0.01855 0.01931 0.02023 0.02111 0.02126 Eigenvalues --- 0.02174 0.02190 0.02203 0.02214 0.02230 Eigenvalues --- 0.02234 0.02237 0.02254 0.02270 0.02284 Eigenvalues --- 0.02301 0.02310 0.02322 0.02359 0.02511 Eigenvalues --- 0.02551 0.02692 0.02940 0.03916 0.04883 Eigenvalues --- 0.04903 0.04934 0.05495 0.05604 0.05686 Eigenvalues --- 0.05858 0.05908 0.06178 0.06549 0.06744 Eigenvalues --- 0.07453 0.08300 0.08457 0.09416 0.12494 Eigenvalues --- 0.14388 0.15115 0.15456 0.15933 0.15992 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16034 0.16082 0.16127 0.16753 0.17110 Eigenvalues --- 0.17919 0.19268 0.20658 0.22041 0.22257 Eigenvalues --- 0.22820 0.23101 0.23263 0.24118 0.24144 Eigenvalues --- 0.24420 0.24742 0.24867 0.25012 0.25106 Eigenvalues --- 0.25173 0.25775 0.26139 0.26968 0.27639 Eigenvalues --- 0.27918 0.28740 0.29291 0.30065 0.31535 Eigenvalues --- 0.32228 0.32711 0.33858 0.34564 0.34652 Eigenvalues --- 0.34757 0.34804 0.34950 0.35093 0.35246 Eigenvalues --- 0.35516 0.35533 0.35586 0.35629 0.35695 Eigenvalues --- 0.35722 0.35769 0.35809 0.35968 0.36180 Eigenvalues --- 0.36392 0.40782 0.42320 0.42629 0.42856 Eigenvalues --- 0.43303 0.44236 0.45187 0.46314 0.46524 Eigenvalues --- 0.47038 0.47137 0.47753 0.47983 0.48134 Eigenvalues --- 0.48820 0.49399 0.49979 0.50796 0.52373 Eigenvalues --- 0.52916 0.53390 0.55108 0.56419 0.61605 Eigenvalues --- 0.63905 0.66429 1.30181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.97613608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50355085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.481190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759748 2.566660 2 9 0 -3.543446 -1.055013 1.754647 3 9 0 -7.013407 -1.082250 -1.381410 4 8 0 -0.862330 0.244488 -1.287210 5 7 0 -2.099026 2.037830 0.691493 6 7 0 1.536901 -1.035411 0.247048 7 7 0 -1.809552 2.731375 -0.433508 8 7 0 -3.459856 3.749811 0.708000 9 7 0 8.612175 1.017424 -1.643660 10 6 0 -1.548991 -0.227373 -0.153785 11 6 0 -0.892898 -1.582424 0.254262 12 6 0 -1.400884 0.801085 0.990621 13 6 0 -3.031319 -0.457724 -0.478491 14 6 0 -0.803450 -2.536937 -0.940221 15 6 0 0.470511 -1.411108 0.874463 16 6 0 -3.957856 -0.859281 0.478595 17 6 0 -3.517292 -0.278519 -1.772414 18 6 0 2.641098 -0.992002 1.073308 19 6 0 -5.295856 -1.076201 0.211070 20 6 0 -4.853216 -0.484074 -2.093822 21 6 0 -3.086822 2.660101 1.352037 22 6 0 2.395867 -1.350554 2.367404 23 6 0 -5.720540 -0.879296 -1.091550 24 6 0 3.935183 -0.570504 0.506052 25 6 0 -2.652987 3.745243 -0.378268 26 6 0 5.119432 -0.637603 1.247381 27 6 0 3.985964 -0.089409 -0.805819 28 6 0 6.322547 -0.229828 0.699584 29 6 0 5.185197 0.319996 -1.363239 30 6 0 6.361201 0.252938 -0.611906 31 6 0 7.606802 0.676014 -1.183748 32 1 0 -1.543583 -2.021500 1.015013 33 1 0 -0.341147 1.025303 1.121046 34 1 0 -1.805786 0.414217 1.924126 35 1 0 -0.140026 -2.123275 -1.698995 36 1 0 -1.788611 -2.697622 -1.382205 37 1 0 -0.408847 -3.503372 -0.619131 38 1 0 -1.035540 1.201923 -1.363732 39 1 0 -2.814124 0.022700 -2.538477 40 1 0 -5.978577 -1.386716 0.991350 41 1 0 -5.223746 -0.343237 -3.101752 42 1 0 -3.491588 2.291173 2.283637 43 1 0 3.081603 -1.391270 3.199714 44 1 0 -2.680981 4.504534 -1.146538 45 1 0 5.108588 -1.019300 2.261971 46 1 0 3.068372 -0.041376 -1.378755 47 1 0 7.236028 -0.286013 1.280189 48 1 0 5.216754 0.693606 -2.380253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098626 3.575238 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122242 4.781454 7 N 5.972409 4.704375 6.520917 2.794753 1.352932 8 N 7.172572 4.918210 6.351548 4.797426 2.187009 9 N 9.349651 12.790723 15.768202 9.512661 11.010176 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840853 12 C 3.691028 2.935883 6.377609 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118979 6.393303 2.803604 5.026878 15 C 1.748577 4.124727 7.823435 3.031550 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448743 17 C 6.256456 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222281 9.962090 4.401700 5.638656 19 C 6.514866 2.335384 2.342224 4.862634 4.488621 20 C 7.391054 4.105140 2.351971 4.136254 4.658706 21 C 5.970957 3.764661 6.074125 4.212976 1.341372 22 C 1.717605 5.978148 10.132128 5.149389 5.873149 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597606 11.121871 5.186148 6.576433 25 C 7.105461 5.327730 6.582116 4.035829 2.089622 26 C 4.709789 8.687750 12.422319 6.556196 7.718360 27 C 4.970125 8.011267 11.059078 4.883562 6.617718 28 C 6.082374 9.956501 13.524231 7.469591 8.721539 29 C 6.287468 9.370223 12.278948 6.048476 7.760978 30 C 6.764312 10.267100 13.463097 7.255033 8.744148 31 C 8.194885 11.660130 14.726882 8.480749 9.978685 32 H 2.772961 2.341070 6.045164 3.301370 4.109909 33 H 3.318803 3.870902 7.431226 2.584764 2.073611 34 H 3.408558 2.281847 6.347070 3.351357 2.059488 35 H 4.370561 4.965087 6.959020 2.509500 5.183330 36 H 4.781767 3.951892 5.468812 3.085941 5.178908 37 H 3.809009 4.631953 7.075529 3.833854 5.939644 38 H 5.231712 4.594306 6.399426 0.975981 2.460425 39 H 6.470619 4.486010 4.493739 2.329025 3.873605 40 H 6.910532 2.573424 2.606446 5.833408 5.183469 41 H 8.348628 5.187932 2.590097 4.760245 5.460958 42 H 5.864598 3.388139 6.100473 4.883940 2.130337 43 H 2.453820 6.789150 11.090149 6.193771 6.699911 44 H 8.045486 6.330030 7.073701 4.634142 3.130759 45 H 4.441693 8.666968 12.657841 7.060149 7.985120 46 H 4.893057 7.386596 10.135368 3.942146 5.942308 47 H 6.784520 10.817279 14.517730 8.512131 9.637948 48 H 7.108816 9.843585 12.398717 6.192876 8.047559 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630828 12.598817 0.000000 10 C 3.215015 2.983341 4.495783 10.344977 0.000000 11 C 2.490622 4.463422 5.935308 10.035324 1.559848 12 C 3.543473 2.433346 3.607523 10.356041 1.545745 13 C 4.661412 3.415419 4.392579 11.794262 1.534859 14 C 3.023479 5.387403 7.021134 10.088721 2.551157 15 C 1.293053 4.906082 6.489266 8.861456 2.556738 16 C 5.502453 4.282516 4.641589 12.885327 2.569405 17 C 5.495087 3.710594 4.731088 12.199181 2.548880 18 C 1.379798 5.995191 7.735624 6.861011 4.432523 19 C 6.832973 5.202636 5.187313 14.186494 3.859096 20 C 6.827682 4.728598 5.264735 13.556323 3.840253 21 C 6.021347 2.196512 1.319623 12.187662 3.601378 22 C 2.309339 6.495598 7.940833 7.767782 4.814543 23 C 7.381508 5.363375 5.456895 14.468209 4.325070 24 C 2.456619 6.692321 8.566942 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659592 4.129271 26 C 3.740781 7.885824 9.651141 4.826644 6.826377 27 C 2.828667 6.456272 8.513020 4.829998 5.574936 28 C 4.874030 8.728325 10.560919 3.505542 7.917661 29 C 4.211914 7.456921 9.528411 3.508449 6.863795 30 C 5.066707 8.540239 10.508256 2.591493 7.937992 31 C 6.466827 9.667218 11.640355 1.157089 9.257725 32 H 3.324383 4.975819 6.088874 10.928999 2.141264 33 H 2.921897 2.735604 4.161718 9.370466 2.157146 34 H 4.010931 3.305702 3.916771 11.028457 2.189816 35 H 2.789733 5.287381 7.162963 9.298821 2.822641 36 H 4.059119 5.511304 6.980788 11.047456 2.769218 37 H 3.259913 6.392848 7.979887 10.142292 3.499807 38 H 3.770640 1.950291 4.081803 9.653538 1.941776 39 H 5.273534 3.574490 4.984771 11.504368 2.711061 40 H 7.560411 6.030726 5.727839 15.020426 4.719814 41 H 7.576273 5.313142 5.863323 13.978917 4.712511 42 H 6.363926 3.225817 2.147385 12.788556 4.007216 43 H 3.351265 7.356622 8.685046 7.736104 5.834639 44 H 7.100957 2.100451 2.148387 11.829727 4.965672 45 H 4.100868 8.318282 9.928619 5.628260 7.126456 46 H 2.444738 5.689972 7.832331 5.650219 4.780710 47 H 5.840293 9.688339 11.446275 3.484483 8.901476 48 H 4.840819 7.570423 9.703673 3.489457 7.181969 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563008 3.644050 1.393744 3.627387 4.918464 18 C 3.675400 4.422626 5.905069 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862194 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615901 6.121881 5.427470 22 C 3.916006 4.576067 6.192786 4.752211 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939408 5.530793 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221151 6.572851 6.157397 26 C 6.166610 6.682086 8.333410 6.593451 4.727562 27 C 5.211158 5.747897 7.034562 5.380236 4.114444 28 C 7.354623 7.797364 9.430515 7.667564 5.972632 29 C 6.571055 7.010604 8.300528 6.648677 5.498391 30 C 7.532646 7.944717 9.420312 7.695675 6.299093 31 C 8.911415 9.267250 10.721584 9.006369 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834569 4.233022 3.100828 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769921 3.755748 39 H 3.750589 3.880421 2.126387 3.626151 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617353 5.715878 3.420722 5.387351 7.026748 42 H 5.086876 2.874595 3.923982 6.397655 5.602757 43 H 4.950645 5.457032 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290405 7.000797 45 H 6.353411 6.877743 8.607182 6.892709 4.857000 46 H 4.553376 5.128151 6.179810 4.627217 3.701626 47 H 8.295339 8.709872 10.418294 8.638870 6.870420 48 H 7.031987 7.427482 8.542422 6.982331 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310799 6.798868 4.487938 4.987978 22 C 6.646709 7.297452 1.365057 7.992974 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249585 9.165303 25 C 4.861948 4.345266 7.250924 5.529774 5.066681 26 C 9.112482 9.156479 2.509589 10.475902 10.518599 27 C 8.083731 7.567624 2.480818 9.389356 8.941243 28 C 10.302026 10.145718 3.778048 11.659429 11.522389 29 C 9.400982 8.732638 3.759061 10.690196 10.097031 30 C 10.435955 9.960615 4.269542 11.761414 11.335891 31 C 11.783964 11.180480 5.703928 13.095585 12.546956 32 H 2.732620 3.834484 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600776 5.458343 5.742157 34 H 2.888384 4.132015 4.740899 4.163711 5.122271 35 H 4.573336 3.848954 4.086574 5.597079 5.005700 36 H 3.398190 2.998776 5.344250 4.179509 3.846816 37 H 4.559790 4.625167 4.298080 5.519352 5.571651 38 H 4.022768 2.918532 4.926473 5.081352 4.236776 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660730 4.801618 7.060735 4.346277 5.358934 43 H 7.565810 8.337007 2.207954 8.900172 9.581538 44 H 5.748215 4.895788 7.966439 6.310727 5.522876 45 H 9.241560 9.551483 2.739009 10.604804 10.885630 46 H 7.313453 6.601680 2.664369 8.576638 7.966107 47 H 11.237180 11.178208 4.653450 12.602203 12.552808 48 H 9.734369 8.808976 4.626269 10.970968 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043304 8.835298 0.000000 24 C 7.775670 2.538228 9.791867 0.000000 25 C 2.087989 7.680936 5.595089 7.925382 0.000000 26 C 8.844682 3.029943 11.092069 1.398755 9.069872 27 C 7.889261 3.766728 9.742781 1.398227 7.678739 28 C 9.864766 4.410949 12.192863 2.419302 9.875382 29 C 9.015271 4.948616 10.974845 2.418631 8.610437 30 C 9.945684 5.212614 12.144154 2.795255 9.669869 31 C 11.167828 6.623556 13.418104 4.229659 10.739285 32 H 4.940907 4.218814 4.815518 5.690457 6.035507 33 H 3.203849 3.832668 6.120535 4.605629 3.871772 34 H 2.648080 4.578733 5.108109 5.994942 4.136967 35 H 6.393206 4.854219 5.749662 4.886784 6.519111 36 H 6.153586 5.777890 4.341756 6.391555 6.577655 37 H 7.003246 4.628222 5.943319 5.360816 7.591878 38 H 3.702626 5.675479 5.133691 5.598721 3.171081 39 H 4.708115 7.286802 3.369636 7.427933 4.306948 40 H 4.986890 8.486822 2.159289 9.959134 6.266770 41 H 5.781238 9.433178 2.138943 9.846516 5.544533 42 H 1.080659 6.923244 5.139260 8.155116 3.146953 43 H 7.607692 1.079181 9.805854 2.942460 8.489478 44 H 3.132014 8.509067 6.182845 8.500628 1.080530 45 H 9.029435 2.734904 11.337359 2.159061 9.482287 46 H 7.255454 4.024911 8.833435 2.140989 6.933499 47 H 10.735267 5.073701 13.185210 3.402323 10.807133 48 H 9.313778 5.888653 11.124710 3.401640 8.674864 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709566 4.866137 6.793954 6.099969 6.965712 34 H 7.037254 6.422664 8.245247 7.725897 8.553195 35 H 6.208884 4.685954 7.148648 5.868586 7.006718 36 H 7.673295 6.362446 8.730106 7.598710 8.701644 37 H 6.500643 5.568156 7.600445 6.816537 7.742317 38 H 6.934367 5.214816 7.774872 6.282942 7.495171 39 H 8.815329 7.018253 9.696781 8.090655 9.378234 40 H 11.126209 10.208081 12.358850 11.536326 12.551056 41 H 11.224212 9.494972 12.156476 10.573949 11.864474 42 H 9.154300 8.433605 10.255824 9.616228 10.469767 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644629 8.103614 10.338562 8.912580 10.006146 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282752 3.277210 0.000000 34 H 9.915857 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231622 4.726587 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057411 2.480725 4.851979 4.875151 1.772862 38 H 8.660199 4.038193 2.586020 3.467531 3.459955 39 H 10.528903 4.291890 4.529121 4.591825 3.529977 40 H 13.912168 4.480256 6.133129 4.639571 6.470638 41 H 13.013092 5.771302 6.598841 6.125001 5.566010 42 H 11.739069 4.899314 3.588777 2.548360 6.825077 43 H 6.630673 5.153877 4.677168 5.364091 5.908644 44 H 10.977132 6.968149 4.766739 5.188991 7.119657 45 H 4.581281 6.841833 5.931418 7.069489 6.667530 46 H 4.598915 5.560678 4.360233 5.905421 3.838056 47 H 2.670947 8.953423 7.691453 9.091720 8.164388 48 H 2.672875 8.037524 6.577187 8.241468 6.090486 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804892 0.000000 39 H 3.128704 4.680004 2.435971 0.000000 40 H 4.990797 6.172178 6.056491 4.945695 0.000000 41 H 4.505565 6.271612 4.790543 2.501493 4.290932 42 H 6.420795 7.176776 4.530115 5.371938 4.624066 43 H 6.813188 5.588183 6.670874 8.347798 9.325436 44 H 7.261055 8.340702 3.696199 4.694897 7.081774 45 H 7.979232 6.701750 7.471938 9.321986 11.165782 46 H 5.535878 4.965229 4.288136 5.996067 9.448525 47 H 9.713306 8.508991 8.810398 10.755606 13.263512 48 H 7.846762 7.236267 6.354753 8.060406 11.875643 41 42 43 44 45 41 H 0.000000 42 H 6.240425 0.000000 43 H 10.477865 7.589889 0.000000 44 H 5.812865 4.161989 9.319752 0.000000 45 H 11.661205 9.215352 2.264154 10.139430 0.000000 46 H 8.474613 7.866827 4.773339 7.333095 4.286455 47 H 13.207976 11.078381 4.708016 11.277651 2.455118 48 H 10.516637 10.006963 6.327844 8.855476 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991974215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3397 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000001134 -0.000000814 2 9 0.000000109 -0.000000840 -0.000000214 3 9 -0.000000117 0.000000198 -0.000000102 4 8 -0.000000084 0.000000471 0.000000050 5 7 -0.000000124 -0.000000509 0.000000950 6 7 0.000000129 -0.000000179 -0.000000339 7 7 0.000000054 0.000000325 0.000001440 8 7 0.000000174 -0.000000122 0.000001672 9 7 -0.000000160 0.000001031 0.000000074 10 6 0.000000017 -0.000000077 0.000000241 11 6 0.000000102 -0.000000093 -0.000000537 12 6 0.000000006 -0.000000455 0.000000309 13 6 -0.000000024 0.000000042 -0.000000097 14 6 0.000000069 0.000000297 -0.000000913 15 6 0.000000033 -0.000000126 -0.000000468 16 6 0.000000129 -0.000000394 -0.000000051 17 6 -0.000000090 0.000000545 0.000000060 18 6 0.000000120 -0.000000355 -0.000000467 19 6 -0.000000099 -0.000000335 -0.000000243 20 6 -0.000000148 0.000000566 0.000000077 21 6 -0.000000013 -0.000000867 0.000001042 22 6 0.000000176 -0.000000628 -0.000000596 23 6 0.000000208 0.000000175 0.000000029 24 6 -0.000000000 -0.000000053 -0.000000413 25 6 -0.000000633 -0.000000221 0.000001389 26 6 0.000000114 -0.000000186 -0.000000495 27 6 -0.000000041 0.000000479 -0.000000162 28 6 -0.000000014 0.000000016 -0.000000385 29 6 -0.000000060 0.000000748 0.000000022 30 6 -0.000000044 0.000000519 -0.000000120 31 6 -0.000000047 0.000000815 -0.000000088 32 1 0.000000155 -0.000000497 -0.000000674 33 1 -0.000000047 -0.000000442 0.000000445 34 1 0.000000042 -0.000000850 0.000000288 35 1 0.000000028 0.000000666 -0.000000788 36 1 0.000000050 0.000000444 -0.000000939 37 1 0.000000133 0.000000199 -0.000001314 38 1 -0.000000077 0.000000482 0.000000554 39 1 -0.000000094 0.000000847 0.000000186 40 1 0.000000139 -0.000000668 -0.000000220 41 1 -0.000000122 0.000000954 0.000000148 42 1 -0.000000073 -0.000001026 0.000001152 43 1 0.000000218 -0.000001076 -0.000000640 44 1 -0.000000269 0.000000318 0.000001937 45 1 0.000000146 -0.000000699 -0.000000551 46 1 -0.000000053 0.000000700 -0.000000107 47 1 0.000000069 -0.000000191 -0.000000399 48 1 -0.000000150 0.000001187 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000532 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 0.000000045 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 42 64 DE= 2.27D-11 DEPred=-1.48D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 -1 0 Eigenvalues --- 0.00139 0.00289 0.00328 0.00471 0.00555 Eigenvalues --- 0.00946 0.00994 0.01186 0.01525 0.01632 Eigenvalues --- 0.01856 0.01929 0.02022 0.02110 0.02126 Eigenvalues --- 0.02174 0.02191 0.02204 0.02214 0.02231 Eigenvalues --- 0.02234 0.02237 0.02254 0.02270 0.02279 Eigenvalues --- 0.02301 0.02309 0.02320 0.02359 0.02514 Eigenvalues --- 0.02551 0.02686 0.02937 0.03915 0.04902 Eigenvalues --- 0.04930 0.05037 0.05498 0.05605 0.05688 Eigenvalues --- 0.05887 0.05916 0.06371 0.06544 0.06926 Eigenvalues --- 0.07607 0.08304 0.08440 0.09412 0.12484 Eigenvalues --- 0.14389 0.15207 0.15465 0.15924 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16033 0.16078 0.16128 0.16745 0.17096 Eigenvalues --- 0.17912 0.19254 0.20659 0.22039 0.22265 Eigenvalues --- 0.22806 0.23162 0.23258 0.24123 0.24153 Eigenvalues --- 0.24428 0.24739 0.24849 0.25009 0.25109 Eigenvalues --- 0.25179 0.25773 0.26158 0.26980 0.27607 Eigenvalues --- 0.27969 0.28732 0.29312 0.30110 0.31523 Eigenvalues --- 0.32224 0.32703 0.33868 0.34566 0.34648 Eigenvalues --- 0.34760 0.34778 0.34952 0.35090 0.35251 Eigenvalues --- 0.35516 0.35533 0.35583 0.35630 0.35694 Eigenvalues --- 0.35732 0.35764 0.35817 0.35976 0.36181 Eigenvalues --- 0.36391 0.40760 0.42323 0.42628 0.42906 Eigenvalues --- 0.43331 0.44218 0.45181 0.46306 0.46560 Eigenvalues --- 0.47029 0.47130 0.47753 0.47971 0.48135 Eigenvalues --- 0.48806 0.49412 0.50021 0.50787 0.52319 Eigenvalues --- 0.52913 0.53388 0.55154 0.56422 0.61575 Eigenvalues --- 0.63788 0.66441 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.67747354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39077366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 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A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.604390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759733 2.566671 2 9 0 -3.543448 -1.055008 1.754651 3 9 0 -7.013406 -1.082260 -1.381409 4 8 0 -0.862330 0.244479 -1.287210 5 7 0 -2.099026 2.037834 0.691479 6 7 0 1.536901 -1.035412 0.247054 7 7 0 -1.809548 2.731372 -0.433524 8 7 0 -3.459854 3.749816 0.707973 9 7 0 8.612171 1.017434 -1.643658 10 6 0 -1.548992 -0.227375 -0.153782 11 6 0 -0.892898 -1.582424 0.254272 12 6 0 -1.400886 0.801089 0.990618 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803448 -2.536943 -0.940206 15 6 0 0.470511 -1.411103 0.874472 16 6 0 -3.957857 -0.859282 0.478598 17 6 0 -3.517291 -0.278530 -1.772414 18 6 0 2.641098 -0.991999 1.073313 19 6 0 -5.295856 -1.076203 0.211073 20 6 0 -4.853215 -0.484087 -2.093821 21 6 0 -3.086823 2.660109 1.352016 22 6 0 2.395868 -1.350540 2.367411 23 6 0 -5.720539 -0.879305 -1.091548 24 6 0 3.935183 -0.570504 0.506054 25 6 0 -2.652983 3.745241 -0.378294 26 6 0 5.119444 -0.637671 1.247357 27 6 0 3.985951 -0.089342 -0.805793 28 6 0 6.322559 -0.229894 0.699560 29 6 0 5.185183 0.320066 -1.363213 30 6 0 6.361199 0.252943 -0.611904 31 6 0 7.606799 0.676021 -1.183747 32 1 0 -1.543582 -2.021497 1.015026 33 1 0 -0.341150 1.025308 1.121044 34 1 0 -1.805791 0.414228 1.924123 35 1 0 -0.140024 -2.123285 -1.698981 36 1 0 -1.788610 -2.697631 -1.382189 37 1 0 -0.408845 -3.503377 -0.619110 38 1 0 -1.035538 1.201914 -1.363737 39 1 0 -2.814122 0.022685 -2.538477 40 1 0 -5.978578 -1.386715 0.991353 41 1 0 -5.223744 -0.343255 -3.101753 42 1 0 -3.491593 2.291189 2.283618 43 1 0 3.081604 -1.391244 3.199722 44 1 0 -2.680973 4.504527 -1.146568 45 1 0 5.108609 -1.019427 2.261924 46 1 0 3.068350 -0.041259 -1.378710 47 1 0 7.236049 -0.286133 1.280145 48 1 0 5.216730 0.693730 -2.380207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629864 4.257932 6.293238 0.000000 5 N 5.098627 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122242 4.781456 7 N 5.972408 4.704380 6.520921 2.794752 1.352932 8 N 7.172574 4.918217 6.351552 4.797424 2.187009 9 N 9.349650 12.790723 15.768200 9.512658 11.010169 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390539 3.840854 12 C 3.691029 2.935884 6.377609 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124729 7.823436 3.031549 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222283 9.962091 4.401699 5.638658 19 C 6.514869 2.335384 2.342224 4.862634 4.488624 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970961 3.764667 6.074125 4.212975 1.341372 22 C 1.717605 5.978151 10.132130 5.149388 5.873150 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597609 11.121870 5.186147 6.576434 25 C 7.105461 5.327736 6.582120 4.035827 2.089622 26 C 4.709789 8.687762 12.422323 6.556206 7.718395 27 C 4.970123 8.011257 11.059072 4.883546 6.617677 28 C 6.082373 9.956512 13.524234 7.469599 8.721567 29 C 6.287466 9.370214 12.278942 6.048463 7.760940 30 C 6.764311 10.267101 13.463096 7.255031 8.744144 31 C 8.194884 11.660131 14.726880 8.480747 9.978679 32 H 2.772962 2.341071 6.045166 3.301370 4.109911 33 H 3.318801 3.870903 7.431226 2.584765 2.073611 34 H 3.408562 2.281848 6.347068 3.351357 2.059489 35 H 4.370561 4.965087 6.959019 2.509499 5.183329 36 H 4.781767 3.951890 5.468813 3.085941 5.178908 37 H 3.809010 4.631953 7.075530 3.833853 5.939644 38 H 5.231710 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329024 3.873603 40 H 6.910535 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760244 5.460957 42 H 5.864605 3.388145 6.100471 4.883939 2.130337 43 H 2.453821 6.789153 11.090151 6.193769 6.699909 44 H 8.045485 6.330037 7.073706 4.634140 3.130760 45 H 4.441693 8.666988 12.657846 7.060165 7.985183 46 H 4.893054 7.386577 10.135358 3.942113 5.942229 47 H 6.784520 10.817295 14.517735 8.512144 9.637996 48 H 7.108814 9.843570 12.398708 6.192854 8.047494 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630815 12.598804 0.000000 10 C 3.215016 2.983342 4.495784 10.344975 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543475 2.433346 3.607524 10.356038 1.545744 13 C 4.661412 3.415422 4.392581 11.794260 1.534859 14 C 3.023477 5.387402 7.021134 10.088723 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282521 4.641595 12.885326 2.569405 17 C 5.495087 3.710596 4.731088 12.199178 2.548880 18 C 1.379797 5.995190 7.735626 6.861010 4.432524 19 C 6.832974 5.202641 5.187319 14.186492 3.859096 20 C 6.827682 4.728601 5.264735 13.556321 3.840253 21 C 6.021349 2.196512 1.319623 12.187654 3.601378 22 C 2.309339 6.495595 7.940834 7.767780 4.814544 23 C 7.381508 5.363379 5.456898 14.468207 4.325070 24 C 2.456619 6.692318 8.566942 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659578 4.129271 26 C 3.740778 7.885856 9.651183 4.826644 6.826387 27 C 2.828671 6.456223 8.512969 4.829998 5.574923 28 C 4.874027 8.728352 10.560954 3.505542 7.917670 29 C 4.211917 7.456874 9.528361 3.508449 6.863783 30 C 5.066707 8.540230 10.508248 2.591493 7.937991 31 C 6.466827 9.667206 11.640344 1.157089 9.257724 32 H 3.324383 4.975821 6.088878 10.928999 2.141265 33 H 2.921900 2.735603 4.161717 9.370463 2.157146 34 H 4.010936 3.305702 3.916771 11.028456 2.189815 35 H 2.789731 5.287379 7.162961 9.298822 2.822641 36 H 4.059117 5.511305 6.980789 11.047457 2.769218 37 H 3.259911 6.392847 7.979888 10.142296 3.499807 38 H 3.770638 1.950290 4.081801 9.653531 1.941776 39 H 5.273533 3.574490 4.984768 11.504364 2.711061 40 H 7.560412 6.030732 5.727847 15.020425 4.719814 41 H 7.576272 5.313145 5.863322 13.978914 4.712511 42 H 6.363931 3.225817 2.147385 12.788551 4.007217 43 H 3.351265 7.356616 8.685044 7.736100 5.834638 44 H 7.100955 2.100451 2.148387 11.829709 4.965673 45 H 4.100861 8.318343 9.928696 5.628261 7.126474 46 H 2.444746 5.689881 7.832237 5.650219 4.780683 47 H 5.840290 9.688385 11.446336 3.484483 8.901490 48 H 4.840824 7.570346 9.703589 3.489456 7.181949 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422629 5.905070 4.278552 2.219603 19 C 4.432174 4.393485 2.446658 4.862194 5.814056 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517450 24 C 4.939407 5.530796 7.036632 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166606 6.682114 8.333418 6.593430 4.727559 27 C 5.211161 5.747867 7.034552 5.380257 4.114446 28 C 7.354620 7.797387 9.430521 7.667548 5.972630 29 C 6.571058 7.010578 8.300519 6.648695 5.498392 30 C 7.532646 7.944716 9.420310 7.695675 6.299093 31 C 8.911415 9.267248 10.721582 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834567 4.233023 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742485 3.769920 3.755745 39 H 3.750590 3.880419 2.126387 3.626152 4.949019 40 H 5.142542 5.073633 3.421957 5.642333 6.450194 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086879 2.874596 3.923982 6.397657 5.602760 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353402 6.877793 8.607195 6.892671 4.856994 46 H 4.553384 5.128093 6.179790 4.627261 3.701631 47 H 8.295334 8.709909 10.418305 8.638844 6.870417 48 H 7.031992 7.427438 8.542406 6.982364 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729299 4.310797 6.798872 4.487941 4.987976 22 C 6.646711 7.297452 1.365057 7.992977 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798463 1.474481 9.249585 9.165302 25 C 4.861953 4.345266 7.250924 5.529779 5.066682 26 C 9.112491 9.156483 2.509589 10.475909 10.518602 27 C 8.083721 7.567615 2.480818 9.389348 8.941236 28 C 10.302033 10.145722 3.778048 11.659435 11.522392 29 C 9.400974 8.732630 3.759061 10.690188 10.097024 30 C 10.435954 9.960613 4.269541 11.761414 11.335889 31 C 11.783963 11.180477 5.703927 13.095584 12.546953 32 H 2.732622 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600779 5.458343 5.742157 34 H 2.888383 4.132013 4.740905 4.163710 5.122269 35 H 4.573336 3.848953 4.086571 5.597079 5.005700 36 H 3.398189 2.998777 5.344248 4.179508 3.846817 37 H 4.559790 4.625168 4.298077 5.519353 5.571652 38 H 4.022770 2.918533 4.926471 5.081354 4.236777 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660733 4.801615 7.060741 4.346279 5.358931 43 H 7.565812 8.337007 2.207954 8.900175 9.581539 44 H 5.748220 4.895789 7.966437 6.310733 5.522879 45 H 9.241575 9.551490 2.739007 10.604816 10.885635 46 H 7.313435 6.601664 2.664370 8.576623 7.966095 47 H 11.237193 11.178215 4.653450 12.602213 12.552814 48 H 9.734354 8.808963 4.626268 10.970956 10.142636 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043305 8.835300 0.000000 24 C 7.775672 2.538227 9.791867 0.000000 25 C 2.087990 7.680935 5.595092 7.925380 0.000000 26 C 8.844723 3.029945 11.092073 1.398755 9.069910 27 C 7.889218 3.766724 9.742774 1.398227 7.678686 28 C 9.864800 4.410950 12.192867 2.419302 9.875414 29 C 9.015229 4.948612 10.974838 2.418631 8.610385 30 C 9.945680 5.212612 12.144152 2.795255 9.669860 31 C 11.167822 6.623554 13.418102 4.229659 10.739272 32 H 4.940910 4.218815 4.815519 5.690457 6.035509 33 H 3.203849 3.832669 6.120535 4.605632 3.871772 34 H 2.648081 4.578738 5.108107 5.994947 4.136968 35 H 6.393205 4.854218 5.749661 4.886781 6.519108 36 H 6.153586 5.777890 4.341757 6.391552 6.577655 37 H 7.003247 4.628222 5.943319 5.360813 7.591877 38 H 3.702624 5.675476 5.133692 5.598718 3.171078 39 H 4.708111 7.286802 3.369636 7.427931 4.306945 40 H 4.986894 8.486825 2.159289 9.959135 6.266776 41 H 5.781235 9.433178 2.138943 9.846514 5.544532 42 H 1.080659 6.923250 5.139259 8.155122 3.146953 43 H 7.607692 1.079181 9.805856 2.942458 8.489473 44 H 3.132015 8.509064 6.182850 8.500624 1.080530 45 H 9.029509 2.734909 11.337366 2.159060 9.482358 46 H 7.255371 4.024907 8.833422 2.140989 6.933402 47 H 10.735324 5.073703 13.185217 3.402323 10.807189 48 H 9.313707 5.888649 11.124699 3.401640 8.674777 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073756 7.511007 8.384840 33 H 5.709600 4.866102 6.793982 6.099939 6.965711 34 H 7.037284 6.422640 8.245272 7.725876 8.553196 35 H 6.208862 4.685977 7.148630 5.868606 7.006718 36 H 7.673276 6.362465 8.730090 7.598727 8.701644 37 H 6.500611 5.568188 7.600420 6.816565 7.742318 38 H 6.934384 5.214786 7.774886 6.282915 7.495166 39 H 8.815332 7.018243 9.696783 8.090646 9.378231 40 H 11.126217 10.208073 12.358857 11.536319 12.551056 41 H 11.224213 9.494966 12.156477 10.573943 11.864472 42 H 9.154343 8.433567 10.255860 9.616192 10.469766 43 H 2.921026 4.307778 4.254801 5.307919 5.290330 44 H 9.644666 8.103557 10.338593 8.912523 10.006134 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282750 3.277210 0.000000 34 H 9.915857 2.613038 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540448 1.774279 37 H 9.057413 2.480725 4.851979 4.875153 1.772862 38 H 8.660192 4.038193 2.586020 3.467530 3.459953 39 H 10.528899 4.291892 4.529121 4.591823 3.529977 40 H 13.912168 4.480257 6.133129 4.639570 6.470637 41 H 13.013089 5.771304 6.598840 6.124999 5.566011 42 H 11.739066 4.899319 3.588778 2.548362 6.825077 43 H 6.630669 5.153879 4.677165 5.364094 5.908644 44 H 10.977116 6.968151 4.766739 5.188992 7.119653 45 H 4.581282 6.841823 5.931477 7.069540 6.667490 46 H 4.598915 5.560686 4.360163 5.905372 3.838107 47 H 2.670947 8.953418 7.691497 9.091758 8.164360 48 H 2.672875 8.037530 6.577137 8.241431 6.090522 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680004 2.435971 0.000000 40 H 4.990796 6.172178 6.056493 4.945695 0.000000 41 H 4.505566 6.271613 4.790544 2.501493 4.290932 42 H 6.420796 7.176779 4.530113 5.371934 4.624069 43 H 6.813189 5.588186 6.670868 8.347797 9.325439 44 H 7.261055 8.340701 3.696197 4.694895 7.081782 45 H 7.979196 6.701691 7.471969 9.321991 11.165795 46 H 5.535918 4.965293 4.288076 5.996050 9.448511 47 H 9.713280 8.508950 8.810422 10.755611 13.263523 48 H 7.846793 7.236315 6.354708 8.060393 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477866 7.589893 0.000000 44 H 5.812866 4.161989 9.319745 0.000000 45 H 11.661207 9.215428 2.264169 10.139501 0.000000 46 H 8.474603 7.866753 4.773330 7.332992 4.286454 47 H 13.207979 11.078440 4.708021 11.277707 2.455120 48 H 10.516628 10.006899 6.327835 8.855380 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992056051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2856 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2245 2048. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 -0.000000962 -0.000000669 2 9 0.000000163 -0.000000841 -0.000000232 3 9 -0.000000039 0.000000201 -0.000000079 4 8 -0.000000051 0.000000475 0.000000189 5 7 -0.000000256 -0.000000217 0.000000889 6 7 -0.000000039 0.000000011 -0.000000429 7 7 -0.000000053 0.000000036 0.000001059 8 7 -0.000000220 -0.000000572 0.000001784 9 7 -0.000000173 0.000001013 0.000000069 10 6 -0.000000032 -0.000000039 -0.000000055 11 6 0.000000052 -0.000000078 -0.000000534 12 6 0.000000024 -0.000000516 0.000000377 13 6 -0.000000038 0.000000021 0.000000053 14 6 0.000000071 0.000000316 -0.000000916 15 6 0.000000179 -0.000000368 -0.000000572 16 6 0.000000111 -0.000000346 -0.000000145 17 6 -0.000000051 0.000000517 0.000000096 18 6 0.000000098 -0.000000296 -0.000000467 19 6 0.000000031 -0.000000337 -0.000000160 20 6 -0.000000062 0.000000592 0.000000037 21 6 -0.000000081 -0.000000595 0.000001264 22 6 0.000000143 -0.000000864 -0.000000557 23 6 -0.000000004 0.000000148 -0.000000005 24 6 0.000000103 -0.000000012 -0.000000315 25 6 -0.000000075 -0.000000083 0.000001640 26 6 0.000000078 -0.000000279 -0.000000446 27 6 -0.000000047 0.000000512 -0.000000187 28 6 -0.000000011 0.000000002 -0.000000305 29 6 -0.000000058 0.000000768 -0.000000110 30 6 -0.000000056 0.000000534 -0.000000163 31 6 -0.000000010 0.000000840 -0.000000075 32 1 0.000000127 -0.000000472 -0.000000648 33 1 0.000000033 -0.000000452 0.000000457 34 1 0.000000035 -0.000000837 0.000000299 35 1 0.000000009 0.000000637 -0.000000769 36 1 0.000000065 0.000000446 -0.000000930 37 1 0.000000132 0.000000218 -0.000001307 38 1 -0.000000102 0.000000508 0.000000531 39 1 -0.000000138 0.000000851 0.000000171 40 1 0.000000108 -0.000000666 -0.000000231 41 1 -0.000000123 0.000000960 0.000000130 42 1 0.000000010 -0.000001032 0.000001032 43 1 0.000000206 -0.000001106 -0.000000634 44 1 -0.000000269 0.000000330 0.000001892 45 1 0.000000145 -0.000000606 -0.000000574 46 1 -0.000000069 0.000000645 -0.000000143 47 1 0.000000071 -0.000000142 -0.000000372 48 1 -0.000000142 0.000001140 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 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 42 65 DE= -1.91D-11 DEPred=-1.60D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00151 0.00298 0.00328 0.00466 0.00553 Eigenvalues --- 0.00946 0.01001 0.01198 0.01523 0.01641 Eigenvalues --- 0.01855 0.01931 0.02023 0.02111 0.02126 Eigenvalues --- 0.02174 0.02191 0.02203 0.02214 0.02230 Eigenvalues --- 0.02234 0.02238 0.02254 0.02270 0.02291 Eigenvalues --- 0.02301 0.02312 0.02324 0.02358 0.02511 Eigenvalues --- 0.02552 0.02695 0.02941 0.03917 0.04879 Eigenvalues --- 0.04903 0.04934 0.05495 0.05604 0.05687 Eigenvalues --- 0.05856 0.05906 0.06201 0.06549 0.06745 Eigenvalues --- 0.07453 0.08303 0.08458 0.09418 0.12493 Eigenvalues --- 0.14406 0.15118 0.15447 0.15936 0.15992 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16014 Eigenvalues --- 0.16034 0.16082 0.16129 0.16753 0.17109 Eigenvalues --- 0.17921 0.19269 0.20651 0.22040 0.22256 Eigenvalues --- 0.22821 0.23106 0.23262 0.24122 0.24154 Eigenvalues --- 0.24423 0.24745 0.24878 0.25013 0.25116 Eigenvalues --- 0.25175 0.25776 0.26161 0.26972 0.27653 Eigenvalues --- 0.27926 0.28742 0.29314 0.30106 0.31536 Eigenvalues --- 0.32239 0.32711 0.33875 0.34564 0.34653 Eigenvalues --- 0.34758 0.34809 0.34951 0.35096 0.35247 Eigenvalues --- 0.35515 0.35534 0.35586 0.35630 0.35695 Eigenvalues --- 0.35730 0.35771 0.35818 0.35972 0.36182 Eigenvalues --- 0.36400 0.40783 0.42317 0.42639 0.42857 Eigenvalues --- 0.43305 0.44239 0.45179 0.46326 0.46532 Eigenvalues --- 0.47047 0.47145 0.47755 0.47991 0.48138 Eigenvalues --- 0.48836 0.49417 0.50023 0.50807 0.52378 Eigenvalues --- 0.52913 0.53395 0.55125 0.56436 0.61615 Eigenvalues --- 0.63901 0.66452 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.13376029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50635814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 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0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02254 -0.00000 0.00000 -0.00007 -0.00007 -3.02261 D90 0.12001 -0.00000 0.00000 -0.00007 -0.00007 0.11994 D91 0.12575 -0.00000 0.00000 -0.00007 -0.00007 0.12568 D92 -3.01488 -0.00000 0.00000 -0.00007 -0.00007 -3.01495 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.589334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759749 2.566659 2 9 0 -3.543446 -1.055013 1.754647 3 9 0 -7.013407 -1.082250 -1.381410 4 8 0 -0.862330 0.244488 -1.287210 5 7 0 -2.099025 2.037830 0.691493 6 7 0 1.536901 -1.035411 0.247048 7 7 0 -1.809552 2.731375 -0.433508 8 7 0 -3.459856 3.749811 0.708000 9 7 0 8.612175 1.017424 -1.643659 10 6 0 -1.548991 -0.227372 -0.153785 11 6 0 -0.892898 -1.582424 0.254262 12 6 0 -1.400884 0.801085 0.990621 13 6 0 -3.031319 -0.457724 -0.478491 14 6 0 -0.803450 -2.536937 -0.940221 15 6 0 0.470511 -1.411108 0.874463 16 6 0 -3.957856 -0.859280 0.478595 17 6 0 -3.517292 -0.278519 -1.772414 18 6 0 2.641098 -0.992003 1.073308 19 6 0 -5.295856 -1.076200 0.211070 20 6 0 -4.853217 -0.484074 -2.093821 21 6 0 -3.086821 2.660101 1.352037 22 6 0 2.395867 -1.350555 2.367403 23 6 0 -5.720540 -0.879296 -1.091550 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652987 3.745244 -0.378268 26 6 0 5.119431 -0.637602 1.247382 27 6 0 3.985964 -0.089410 -0.805820 28 6 0 6.322547 -0.229827 0.699584 29 6 0 5.185197 0.319995 -1.363239 30 6 0 6.361201 0.252938 -0.611905 31 6 0 7.606802 0.676014 -1.183748 32 1 0 -1.543583 -2.021500 1.015013 33 1 0 -0.341147 1.025303 1.121046 34 1 0 -1.805785 0.414217 1.924125 35 1 0 -0.140026 -2.123275 -1.698995 36 1 0 -1.788612 -2.697622 -1.382206 37 1 0 -0.408847 -3.503372 -0.619131 38 1 0 -1.035540 1.201923 -1.363733 39 1 0 -2.814124 0.022700 -2.538477 40 1 0 -5.978577 -1.386715 0.991350 41 1 0 -5.223746 -0.343237 -3.101752 42 1 0 -3.491587 2.291173 2.283638 43 1 0 3.081603 -1.391271 3.199714 44 1 0 -2.680981 4.504534 -1.146538 45 1 0 5.108587 -1.019298 2.261971 46 1 0 3.068372 -0.041378 -1.378755 47 1 0 7.236027 -0.286011 1.280190 48 1 0 5.216755 0.693604 -2.380253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098626 3.575238 6.179237 2.942917 0.000000 6 N 2.557510 5.299355 8.704127 3.122242 4.781454 7 N 5.972409 4.704374 6.520917 2.794753 1.352932 8 N 7.172572 4.918210 6.351549 4.797426 2.187009 9 N 9.349651 12.790723 15.768202 9.512661 11.010176 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840853 12 C 3.691028 2.935883 6.377609 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118979 6.393303 2.803604 5.026878 15 C 1.748577 4.124727 7.823435 3.031550 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448743 17 C 6.256456 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222280 9.962090 4.401700 5.638656 19 C 6.514866 2.335384 2.342224 4.862634 4.488621 20 C 7.391054 4.105140 2.351971 4.136254 4.658706 21 C 5.970957 3.764661 6.074125 4.212976 1.341372 22 C 1.717605 5.978147 10.132128 5.149389 5.873149 23 C 7.476086 3.587680 1.340415 4.990328 4.980385 24 C 3.983940 7.597606 11.121871 5.186148 6.576432 25 C 7.105462 5.327730 6.582116 4.035829 2.089622 26 C 4.709789 8.687750 12.422319 6.556196 7.718359 27 C 4.970125 8.011267 11.059078 4.883563 6.617718 28 C 6.082374 9.956501 13.524231 7.469591 8.721538 29 C 6.287468 9.370223 12.278948 6.048477 7.760978 30 C 6.764312 10.267100 13.463097 7.255033 8.744148 31 C 8.194885 11.660130 14.726882 8.480749 9.978685 32 H 2.772961 2.341070 6.045164 3.301370 4.109908 33 H 3.318803 3.870902 7.431226 2.584764 2.073611 34 H 3.408558 2.281847 6.347070 3.351357 2.059488 35 H 4.370561 4.965088 6.959020 2.509500 5.183330 36 H 4.781767 3.951892 5.468812 3.085941 5.178908 37 H 3.809009 4.631953 7.075529 3.833854 5.939643 38 H 5.231712 4.594306 6.399426 0.975981 2.460425 39 H 6.470619 4.486010 4.493739 2.329025 3.873606 40 H 6.910532 2.573424 2.606446 5.833408 5.183469 41 H 8.348628 5.187932 2.590097 4.760245 5.460958 42 H 5.864598 3.388138 6.100473 4.883940 2.130337 43 H 2.453820 6.789150 11.090149 6.193771 6.699912 44 H 8.045486 6.330030 7.073701 4.634142 3.130759 45 H 4.441693 8.666968 12.657840 7.060149 7.985118 46 H 4.893057 7.386596 10.135368 3.942147 5.942309 47 H 6.784520 10.817278 14.517730 8.512130 9.637947 48 H 7.108816 9.843585 12.398717 6.192876 8.047559 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630827 12.598816 0.000000 10 C 3.215015 2.983341 4.495783 10.344976 0.000000 11 C 2.490622 4.463422 5.935308 10.035324 1.559848 12 C 3.543472 2.433346 3.607523 10.356041 1.545745 13 C 4.661412 3.415419 4.392579 11.794262 1.534859 14 C 3.023480 5.387403 7.021134 10.088721 2.551157 15 C 1.293053 4.906082 6.489266 8.861456 2.556739 16 C 5.502453 4.282516 4.641589 12.885327 2.569405 17 C 5.495087 3.710594 4.731089 12.199181 2.548880 18 C 1.379798 5.995191 7.735624 6.861011 4.432523 19 C 6.832973 5.202636 5.187313 14.186493 3.859096 20 C 6.827682 4.728598 5.264735 13.556324 3.840253 21 C 6.021346 2.196512 1.319623 12.187661 3.601378 22 C 2.309339 6.495598 7.940833 7.767782 4.814544 23 C 7.381508 5.363375 5.456895 14.468209 4.325070 24 C 2.456619 6.692321 8.566942 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659592 4.129271 26 C 3.740781 7.885824 9.651140 4.826644 6.826376 27 C 2.828667 6.456273 8.513020 4.829998 5.574936 28 C 4.874030 8.728325 10.560919 3.505542 7.917661 29 C 4.211914 7.456921 9.528411 3.508449 6.863795 30 C 5.066707 8.540239 10.508255 2.591493 7.937992 31 C 6.466827 9.667217 11.640354 1.157089 9.257725 32 H 3.324383 4.975819 6.088874 10.928999 2.141264 33 H 2.921896 2.735604 4.161718 9.370466 2.157146 34 H 4.010930 3.305702 3.916771 11.028456 2.189816 35 H 2.789734 5.287381 7.162963 9.298821 2.822641 36 H 4.059119 5.511304 6.980788 11.047456 2.769218 37 H 3.259914 6.392848 7.979887 10.142293 3.499807 38 H 3.770640 1.950291 4.081803 9.653538 1.941776 39 H 5.273534 3.574490 4.984771 11.504368 2.711061 40 H 7.560411 6.030726 5.727839 15.020426 4.719814 41 H 7.576273 5.313143 5.863324 13.978917 4.712511 42 H 6.363926 3.225817 2.147385 12.788555 4.007216 43 H 3.351265 7.356623 8.685047 7.736104 5.834639 44 H 7.100957 2.100451 2.148387 11.829726 4.965672 45 H 4.100868 8.318282 9.928617 5.628260 7.126456 46 H 2.444738 5.689974 7.832332 5.650219 4.780710 47 H 5.840293 9.688338 11.446274 3.484483 8.901476 48 H 4.840819 7.570424 9.703674 3.489457 7.181969 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563008 3.644050 1.393744 3.627387 4.918464 18 C 3.675400 4.422625 5.905069 4.278555 2.219603 19 C 4.432173 4.393485 2.446658 4.862194 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615901 6.121881 5.427470 22 C 3.916006 4.576068 6.192786 4.752211 2.437116 23 C 5.060802 5.081195 2.790246 5.191189 6.517449 24 C 4.939408 5.530793 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221151 6.572851 6.157397 26 C 6.166611 6.682085 8.333410 6.593451 4.727562 27 C 5.211158 5.747897 7.034562 5.380236 4.114444 28 C 7.354623 7.797363 9.430515 7.667565 5.972632 29 C 6.571054 7.010604 8.300528 6.648677 5.498391 30 C 7.532646 7.944716 9.420312 7.695675 6.299093 31 C 8.911415 9.267250 10.721584 9.006369 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834569 4.233022 3.100827 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769921 3.755748 39 H 3.750589 3.880421 2.126387 3.626151 4.949019 40 H 5.142541 5.073633 3.421957 5.642333 6.450193 41 H 5.617353 5.715879 3.420722 5.387351 7.026748 42 H 5.086876 2.874595 3.923982 6.397655 5.602756 43 H 4.950645 5.457032 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290405 7.000798 45 H 6.353412 6.877742 8.607181 6.892710 4.857000 46 H 4.553376 5.128152 6.179810 4.627217 3.701626 47 H 8.295339 8.709871 10.418294 8.638871 6.870420 48 H 7.031986 7.427482 8.542422 6.982331 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310799 6.798868 4.487938 4.987978 22 C 6.646709 7.297452 1.365057 7.992974 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249584 9.165303 25 C 4.861948 4.345266 7.250925 5.529774 5.066682 26 C 9.112481 9.156479 2.509589 10.475902 10.518599 27 C 8.083731 7.567624 2.480818 9.389356 8.941243 28 C 10.302026 10.145718 3.778048 11.659429 11.522389 29 C 9.400982 8.732638 3.759061 10.690196 10.097031 30 C 10.435955 9.960615 4.269542 11.761414 11.335891 31 C 11.783964 11.180480 5.703928 13.095585 12.546956 32 H 2.732620 3.834484 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600776 5.458343 5.742157 34 H 2.888384 4.132015 4.740898 4.163712 5.122271 35 H 4.573336 3.848954 4.086574 5.597079 5.005700 36 H 3.398190 2.998776 5.344250 4.179509 3.846816 37 H 4.559790 4.625167 4.298080 5.519352 5.571651 38 H 4.022768 2.918532 4.926474 5.081352 4.236776 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660730 4.801618 7.060734 4.346277 5.358934 43 H 7.565810 8.337007 2.207954 8.900172 9.581538 44 H 5.748215 4.895788 7.966439 6.310726 5.522877 45 H 9.241560 9.551483 2.739009 10.604804 10.885630 46 H 7.313453 6.601680 2.664369 8.576638 7.966108 47 H 11.237180 11.178208 4.653450 12.602202 12.552808 48 H 9.734369 8.808977 4.626269 10.970968 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043305 8.835298 0.000000 24 C 7.775669 2.538228 9.791867 0.000000 25 C 2.087989 7.680937 5.595089 7.925382 0.000000 26 C 8.844681 3.029943 11.092069 1.398755 9.069871 27 C 7.889262 3.766728 9.742781 1.398227 7.678740 28 C 9.864765 4.410949 12.192863 2.419302 9.875382 29 C 9.015271 4.948616 10.974845 2.418631 8.610437 30 C 9.945683 5.212614 12.144154 2.795255 9.669869 31 C 11.167827 6.623556 13.418104 4.229659 10.739284 32 H 4.940907 4.218814 4.815517 5.690457 6.035507 33 H 3.203849 3.832669 6.120535 4.605628 3.871772 34 H 2.648080 4.578733 5.108109 5.994941 4.136967 35 H 6.393206 4.854219 5.749662 4.886784 6.519111 36 H 6.153586 5.777890 4.341756 6.391555 6.577655 37 H 7.003246 4.628221 5.943318 5.360816 7.591878 38 H 3.702626 5.675480 5.133691 5.598721 3.171081 39 H 4.708115 7.286803 3.369636 7.427933 4.306948 40 H 4.986890 8.486821 2.159289 9.959134 6.266770 41 H 5.781239 9.433178 2.138943 9.846516 5.544533 42 H 1.080659 6.923244 5.139260 8.155116 3.146953 43 H 7.607692 1.079181 9.805854 2.942460 8.489479 44 H 3.132014 8.509067 6.182845 8.500629 1.080530 45 H 9.029434 2.734904 11.337359 2.159061 9.482286 46 H 7.255454 4.024912 8.833435 2.140989 6.933500 47 H 10.735266 5.073701 13.185210 3.402323 10.807132 48 H 9.313778 5.888653 11.124710 3.401640 8.674865 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809180 6.133865 8.073759 7.511003 8.384840 33 H 5.709565 4.866137 6.793953 6.099968 6.965711 34 H 7.037253 6.422664 8.245246 7.725897 8.553194 35 H 6.208885 4.685954 7.148649 5.868586 7.006718 36 H 7.673296 6.362446 8.730106 7.598709 8.701644 37 H 6.500644 5.568156 7.600446 6.816537 7.742317 38 H 6.934367 5.214817 7.774872 6.282943 7.495171 39 H 8.815329 7.018253 9.696781 8.090656 9.378234 40 H 11.126209 10.208081 12.358850 11.536326 12.551056 41 H 11.224212 9.494972 12.156476 10.573949 11.864474 42 H 9.154299 8.433605 10.255823 9.616228 10.469766 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644628 8.103615 10.338562 8.912580 10.006146 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282751 3.277210 0.000000 34 H 9.915856 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231622 4.726587 0.000000 36 H 9.984718 2.502766 4.713979 4.540448 1.774279 37 H 9.057411 2.480725 4.851979 4.875151 1.772862 38 H 8.660199 4.038192 2.586020 3.467531 3.459955 39 H 10.528903 4.291890 4.529121 4.591825 3.529977 40 H 13.912168 4.480255 6.133129 4.639571 6.470638 41 H 13.013092 5.771301 6.598841 6.125001 5.566010 42 H 11.739069 4.899314 3.588777 2.548360 6.825077 43 H 6.630673 5.153877 4.677169 5.364091 5.908643 44 H 10.977132 6.968149 4.766739 5.188991 7.119657 45 H 4.581281 6.841833 5.931417 7.069488 6.667530 46 H 4.598915 5.560678 4.360233 5.905421 3.838055 47 H 2.670947 8.953424 7.691452 9.091719 8.164389 48 H 2.672875 8.037524 6.577187 8.241468 6.090486 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804892 0.000000 39 H 3.128704 4.680003 2.435971 0.000000 40 H 4.990797 6.172178 6.056491 4.945695 0.000000 41 H 4.505565 6.271611 4.790543 2.501493 4.290932 42 H 6.420795 7.176776 4.530115 5.371938 4.624066 43 H 6.813188 5.588183 6.670874 8.347799 9.325436 44 H 7.261055 8.340702 3.696199 4.694898 7.081774 45 H 7.979232 6.701751 7.471938 9.321986 11.165782 46 H 5.535877 4.965228 4.288137 5.996067 9.448525 47 H 9.713307 8.508992 8.810397 10.755606 13.263512 48 H 7.846762 7.236267 6.354753 8.060407 11.875643 41 42 43 44 45 41 H 0.000000 42 H 6.240426 0.000000 43 H 10.477865 7.589889 0.000000 44 H 5.812866 4.161989 9.319753 0.000000 45 H 11.661205 9.215350 2.264154 10.139429 0.000000 46 H 8.474613 7.866828 4.773339 7.333096 4.286455 47 H 13.207976 11.078380 4.708016 11.277650 2.455118 48 H 10.516637 10.006963 6.327844 8.855477 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991946658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2789 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000001138 -0.000000826 2 9 0.000000112 -0.000000839 -0.000000204 3 9 -0.000000123 0.000000198 -0.000000104 4 8 -0.000000086 0.000000471 0.000000046 5 7 -0.000000141 -0.000000498 0.000000948 6 7 0.000000124 -0.000000196 -0.000000331 7 7 0.000000070 0.000000330 0.000001445 8 7 0.000000184 -0.000000115 0.000001674 9 7 -0.000000170 0.000001028 0.000000080 10 6 0.000000017 -0.000000087 0.000000254 11 6 0.000000100 -0.000000079 -0.000000537 12 6 0.000000009 -0.000000458 0.000000298 13 6 -0.000000023 0.000000041 -0.000000099 14 6 0.000000069 0.000000297 -0.000000913 15 6 0.000000031 -0.000000119 -0.000000468 16 6 0.000000127 -0.000000392 -0.000000064 17 6 -0.000000087 0.000000548 0.000000065 18 6 0.000000119 -0.000000351 -0.000000458 19 6 -0.000000114 -0.000000334 -0.000000257 20 6 -0.000000160 0.000000562 0.000000078 21 6 -0.000000007 -0.000000875 0.000001036 22 6 0.000000181 -0.000000624 -0.000000597 23 6 0.000000227 0.000000174 0.000000045 24 6 -0.000000001 -0.000000056 -0.000000411 25 6 -0.000000645 -0.000000239 0.000001390 26 6 0.000000121 -0.000000186 -0.000000503 27 6 -0.000000043 0.000000484 -0.000000162 28 6 -0.000000021 0.000000019 -0.000000395 29 6 -0.000000050 0.000000746 0.000000026 30 6 -0.000000044 0.000000518 -0.000000115 31 6 -0.000000039 0.000000817 -0.000000095 32 1 0.000000159 -0.000000501 -0.000000672 33 1 -0.000000047 -0.000000442 0.000000446 34 1 0.000000038 -0.000000848 0.000000290 35 1 0.000000029 0.000000666 -0.000000788 36 1 0.000000050 0.000000442 -0.000000941 37 1 0.000000134 0.000000197 -0.000001316 38 1 -0.000000073 0.000000489 0.000000547 39 1 -0.000000092 0.000000849 0.000000185 40 1 0.000000143 -0.000000667 -0.000000220 41 1 -0.000000120 0.000000955 0.000000148 42 1 -0.000000078 -0.000001023 0.000001155 43 1 0.000000220 -0.000001074 -0.000000640 44 1 -0.000000270 0.000000317 0.000001940 45 1 0.000000145 -0.000000702 -0.000000544 46 1 -0.000000054 0.000000700 -0.000000110 47 1 0.000000066 -0.000000192 -0.000000399 48 1 -0.000000151 0.000001188 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000046 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 42 66 DE= 1.82D-12 DEPred=-1.59D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 -1 0 Eigenvalues --- 0.00139 0.00288 0.00329 0.00472 0.00555 Eigenvalues --- 0.00942 0.00995 0.01186 0.01526 0.01637 Eigenvalues --- 0.01856 0.01929 0.02022 0.02110 0.02126 Eigenvalues --- 0.02174 0.02192 0.02204 0.02214 0.02231 Eigenvalues --- 0.02235 0.02237 0.02254 0.02270 0.02286 Eigenvalues --- 0.02302 0.02310 0.02321 0.02357 0.02514 Eigenvalues --- 0.02553 0.02689 0.02937 0.03916 0.04903 Eigenvalues --- 0.04930 0.05035 0.05498 0.05605 0.05688 Eigenvalues --- 0.05886 0.05915 0.06389 0.06544 0.06938 Eigenvalues --- 0.07612 0.08307 0.08440 0.09414 0.12482 Eigenvalues --- 0.14404 0.15210 0.15459 0.15926 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16034 0.16077 0.16131 0.16749 0.17096 Eigenvalues --- 0.17912 0.19256 0.20655 0.22037 0.22265 Eigenvalues --- 0.22807 0.23169 0.23256 0.24124 0.24168 Eigenvalues --- 0.24429 0.24741 0.24863 0.25010 0.25119 Eigenvalues --- 0.25180 0.25775 0.26176 0.26985 0.27624 Eigenvalues --- 0.27974 0.28733 0.29333 0.30160 0.31525 Eigenvalues --- 0.32235 0.32702 0.33887 0.34566 0.34649 Eigenvalues --- 0.34760 0.34783 0.34952 0.35092 0.35253 Eigenvalues --- 0.35516 0.35533 0.35582 0.35631 0.35694 Eigenvalues --- 0.35738 0.35767 0.35827 0.35981 0.36184 Eigenvalues --- 0.36398 0.40758 0.42321 0.42638 0.42905 Eigenvalues --- 0.43335 0.44219 0.45172 0.46315 0.46572 Eigenvalues --- 0.47042 0.47136 0.47756 0.47977 0.48138 Eigenvalues --- 0.48823 0.49430 0.50069 0.50800 0.52322 Eigenvalues --- 0.52910 0.53389 0.55169 0.56439 0.61586 Eigenvalues --- 0.63788 0.66464 1.30161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.94144743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39223307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.727861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759733 2.566671 2 9 0 -3.543448 -1.055007 1.754651 3 9 0 -7.013406 -1.082260 -1.381409 4 8 0 -0.862329 0.244479 -1.287211 5 7 0 -2.099026 2.037834 0.691479 6 7 0 1.536901 -1.035412 0.247054 7 7 0 -1.809548 2.731372 -0.433524 8 7 0 -3.459854 3.749816 0.707972 9 7 0 8.612170 1.017435 -1.643658 10 6 0 -1.548992 -0.227375 -0.153782 11 6 0 -0.892898 -1.582424 0.254273 12 6 0 -1.400886 0.801089 0.990617 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803449 -2.536944 -0.940205 15 6 0 0.470511 -1.411103 0.874473 16 6 0 -3.957857 -0.859281 0.478598 17 6 0 -3.517291 -0.278531 -1.772414 18 6 0 2.641098 -0.991999 1.073313 19 6 0 -5.295856 -1.076203 0.211073 20 6 0 -4.853215 -0.484087 -2.093821 21 6 0 -3.086823 2.660109 1.352016 22 6 0 2.395868 -1.350540 2.367412 23 6 0 -5.720539 -0.879305 -1.091548 24 6 0 3.935183 -0.570504 0.506054 25 6 0 -2.652983 3.745241 -0.378294 26 6 0 5.119444 -0.637673 1.247357 27 6 0 3.985951 -0.089341 -0.805793 28 6 0 6.322559 -0.229895 0.699559 29 6 0 5.185183 0.320068 -1.363212 30 6 0 6.361199 0.252943 -0.611904 31 6 0 7.606798 0.676022 -1.183746 32 1 0 -1.543582 -2.021497 1.015026 33 1 0 -0.341150 1.025308 1.121043 34 1 0 -1.805790 0.414228 1.924123 35 1 0 -0.140025 -2.123285 -1.698981 36 1 0 -1.788610 -2.697632 -1.382189 37 1 0 -0.408845 -3.503377 -0.619110 38 1 0 -1.035537 1.201914 -1.363737 39 1 0 -2.814122 0.022685 -2.538477 40 1 0 -5.978578 -1.386714 0.991354 41 1 0 -5.223743 -0.343255 -3.101753 42 1 0 -3.491593 2.291189 2.283618 43 1 0 3.081604 -1.391244 3.199723 44 1 0 -2.680973 4.504527 -1.146569 45 1 0 5.108610 -1.019430 2.261923 46 1 0 3.068349 -0.041256 -1.378709 47 1 0 7.236049 -0.286135 1.280144 48 1 0 5.216729 0.693733 -2.380206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629864 4.257932 6.293238 0.000000 5 N 5.098627 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122242 4.781455 7 N 5.972408 4.704380 6.520921 2.794752 1.352932 8 N 7.172574 4.918217 6.351552 4.797424 2.187009 9 N 9.349650 12.790723 15.768200 9.512658 11.010168 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390539 3.840854 12 C 3.691029 2.935884 6.377609 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124729 7.823436 3.031549 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222283 9.962091 4.401699 5.638658 19 C 6.514869 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970961 3.764667 6.074125 4.212975 1.341372 22 C 1.717605 5.978151 10.132130 5.149388 5.873150 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597609 11.121870 5.186147 6.576433 25 C 7.105462 5.327736 6.582119 4.035827 2.089622 26 C 4.709789 8.687763 12.422323 6.556206 7.718396 27 C 4.970123 8.011257 11.059071 4.883546 6.617676 28 C 6.082373 9.956512 13.524234 7.469599 8.721568 29 C 6.287466 9.370214 12.278942 6.048462 7.760939 30 C 6.764311 10.267100 13.463096 7.255031 8.744143 31 C 8.194884 11.660131 14.726880 8.480746 9.978678 32 H 2.772962 2.341071 6.045166 3.301370 4.109911 33 H 3.318802 3.870903 7.431226 2.584765 2.073611 34 H 3.408562 2.281848 6.347068 3.351357 2.059489 35 H 4.370561 4.965087 6.959019 2.509499 5.183329 36 H 4.781767 3.951890 5.468813 3.085941 5.178908 37 H 3.809010 4.631953 7.075530 3.833853 5.939644 38 H 5.231710 4.594307 6.399427 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329024 3.873603 40 H 6.910535 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760244 5.460957 42 H 5.864605 3.388144 6.100471 4.883939 2.130337 43 H 2.453821 6.789154 11.090151 6.193768 6.699909 44 H 8.045485 6.330036 7.073706 4.634140 3.130760 45 H 4.441693 8.666989 12.657846 7.060165 7.985184 46 H 4.893054 7.386576 10.135358 3.942112 5.942227 47 H 6.784520 10.817296 14.517735 8.512144 9.637997 48 H 7.108814 9.843569 12.398708 6.192853 8.047492 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630814 12.598803 0.000000 10 C 3.215015 2.983342 4.495783 10.344974 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543475 2.433346 3.607524 10.356038 1.545744 13 C 4.661412 3.415422 4.392581 11.794260 1.534859 14 C 3.023478 5.387402 7.021134 10.088723 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282521 4.641595 12.885326 2.569405 17 C 5.495086 3.710596 4.731088 12.199178 2.548880 18 C 1.379797 5.995190 7.735626 6.861010 4.432524 19 C 6.832974 5.202641 5.187319 14.186492 3.859096 20 C 6.827681 4.728601 5.264735 13.556320 3.840253 21 C 6.021349 2.196512 1.319623 12.187653 3.601378 22 C 2.309339 6.495595 7.940834 7.767780 4.814544 23 C 7.381508 5.363379 5.456898 14.468207 4.325070 24 C 2.456619 6.692317 8.566942 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659577 4.129271 26 C 3.740778 7.885857 9.651184 4.826644 6.826387 27 C 2.828671 6.456222 8.512967 4.829998 5.574922 28 C 4.874027 8.728352 10.560955 3.505542 7.917670 29 C 4.211917 7.456873 9.528359 3.508449 6.863783 30 C 5.066707 8.540230 10.508248 2.591493 7.937990 31 C 6.466827 9.667206 11.640344 1.157089 9.257723 32 H 3.324383 4.975821 6.088878 10.928999 2.141265 33 H 2.921900 2.735603 4.161717 9.370463 2.157146 34 H 4.010935 3.305702 3.916771 11.028455 2.189815 35 H 2.789731 5.287379 7.162961 9.298823 2.822641 36 H 4.059117 5.511305 6.980789 11.047458 2.769218 37 H 3.259911 6.392847 7.979888 10.142296 3.499807 38 H 3.770638 1.950290 4.081801 9.653531 1.941776 39 H 5.273533 3.574490 4.984768 11.504363 2.711061 40 H 7.560412 6.030732 5.727846 15.020425 4.719814 41 H 7.576272 5.313145 5.863322 13.978914 4.712511 42 H 6.363931 3.225817 2.147385 12.788551 4.007217 43 H 3.351265 7.356616 8.685044 7.736099 5.834638 44 H 7.100955 2.100451 2.148387 11.829708 4.965673 45 H 4.100861 8.318344 9.928698 5.628261 7.126474 46 H 2.444746 5.689878 7.832235 5.650219 4.780682 47 H 5.840289 9.688386 11.446337 3.484483 8.901491 48 H 4.840824 7.570344 9.703586 3.489456 7.181948 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422629 5.905070 4.278552 2.219603 19 C 4.432174 4.393485 2.446658 4.862194 5.814056 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576069 6.192788 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517450 24 C 4.939407 5.530795 7.036632 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166606 6.682115 8.333418 6.593430 4.727559 27 C 5.211161 5.747866 7.034551 5.380258 4.114446 28 C 7.354620 7.797387 9.430521 7.667547 5.972630 29 C 6.571058 7.010578 8.300518 6.648696 5.498392 30 C 7.532646 7.944715 9.420310 7.695675 6.299093 31 C 8.911415 9.267248 10.721582 9.006371 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834568 4.233023 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742485 3.769920 3.755745 39 H 3.750590 3.880419 2.126387 3.626152 4.949018 40 H 5.142542 5.073633 3.421957 5.642333 6.450195 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086878 2.874596 3.923982 6.397657 5.602760 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353402 6.877794 8.607195 6.892670 4.856993 46 H 4.553384 5.128091 6.179789 4.627262 3.701631 47 H 8.295334 8.709910 10.418305 8.638843 6.870417 48 H 7.031992 7.427437 8.542406 6.982364 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729299 4.310797 6.798872 4.487940 4.987976 22 C 6.646711 7.297452 1.365057 7.992977 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798463 1.474481 9.249585 9.165302 25 C 4.861953 4.345266 7.250924 5.529779 5.066682 26 C 9.112491 9.156483 2.509589 10.475909 10.518602 27 C 8.083721 7.567614 2.480818 9.389348 8.941235 28 C 10.302033 10.145721 3.778048 11.659435 11.522392 29 C 9.400973 8.732629 3.759061 10.690188 10.097023 30 C 10.435954 9.960613 4.269541 11.761414 11.335888 31 C 11.783963 11.180477 5.703927 13.095584 12.546953 32 H 2.732622 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600779 5.458343 5.742157 34 H 2.888383 4.132013 4.740904 4.163710 5.122269 35 H 4.573335 3.848953 4.086571 5.597078 5.005700 36 H 3.398189 2.998777 5.344248 4.179508 3.846817 37 H 4.559790 4.625168 4.298077 5.519353 5.571652 38 H 4.022769 2.918533 4.926471 5.081354 4.236777 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660732 4.801615 7.060741 4.346278 5.358931 43 H 7.565812 8.337007 2.207954 8.900175 9.581539 44 H 5.748220 4.895789 7.966437 6.310733 5.522879 45 H 9.241575 9.551490 2.739007 10.604816 10.885635 46 H 7.313434 6.601663 2.664370 8.576622 7.966095 47 H 11.237193 11.178215 4.653450 12.602213 12.552814 48 H 9.734354 8.808963 4.626268 10.970955 10.142635 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043305 8.835300 0.000000 24 C 7.775672 2.538227 9.791867 0.000000 25 C 2.087990 7.680935 5.595092 7.925380 0.000000 26 C 8.844723 3.029945 11.092073 1.398755 9.069911 27 C 7.889217 3.766724 9.742774 1.398227 7.678685 28 C 9.864800 4.410950 12.192867 2.419302 9.875415 29 C 9.015228 4.948612 10.974838 2.418631 8.610383 30 C 9.945680 5.212612 12.144152 2.795255 9.669859 31 C 11.167821 6.623554 13.418102 4.229659 10.739272 32 H 4.940910 4.218815 4.815519 5.690457 6.035509 33 H 3.203849 3.832669 6.120535 4.605632 3.871772 34 H 2.648081 4.578738 5.108107 5.994947 4.136968 35 H 6.393205 4.854218 5.749661 4.886781 6.519108 36 H 6.153586 5.777890 4.341756 6.391552 6.577655 37 H 7.003247 4.628222 5.943319 5.360813 7.591877 38 H 3.702624 5.675476 5.133692 5.598718 3.171079 39 H 4.708111 7.286802 3.369636 7.427930 4.306945 40 H 4.986894 8.486825 2.159289 9.959135 6.266776 41 H 5.781235 9.433178 2.138943 9.846514 5.544532 42 H 1.080659 6.923251 5.139259 8.155121 3.146953 43 H 7.607692 1.079181 9.805856 2.942458 8.489473 44 H 3.132015 8.509064 6.182850 8.500624 1.080530 45 H 9.029510 2.734909 11.337366 2.159060 9.482360 46 H 7.255369 4.024907 8.833422 2.140989 6.933399 47 H 10.735325 5.073703 13.185217 3.402323 10.807190 48 H 9.313705 5.888649 11.124699 3.401640 8.674775 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384840 33 H 5.709601 4.866101 6.793982 6.099937 6.965711 34 H 7.037285 6.422639 8.245272 7.725875 8.553196 35 H 6.208861 4.685978 7.148630 5.868607 7.006718 36 H 7.673275 6.362466 8.730089 7.598727 8.701644 37 H 6.500611 5.568189 7.600419 6.816566 7.742318 38 H 6.934384 5.214785 7.774886 6.282914 7.495165 39 H 8.815331 7.018242 9.696783 8.090646 9.378230 40 H 11.126217 10.208073 12.358857 11.536319 12.551056 41 H 11.224213 9.494965 12.156476 10.573943 11.864471 42 H 9.154344 8.433566 10.255860 9.616190 10.469766 43 H 2.921026 4.307778 4.254801 5.307919 5.290330 44 H 9.644667 8.103556 10.338594 8.912521 10.006133 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282749 3.277210 0.000000 34 H 9.915857 2.613038 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540448 1.774279 37 H 9.057413 2.480725 4.851979 4.875153 1.772862 38 H 8.660192 4.038193 2.586020 3.467530 3.459954 39 H 10.528899 4.291892 4.529121 4.591823 3.529977 40 H 13.912167 4.480257 6.133129 4.639570 6.470637 41 H 13.013089 5.771304 6.598840 6.124999 5.566010 42 H 11.739066 4.899319 3.588778 2.548362 6.825077 43 H 6.630669 5.153879 4.677165 5.364094 5.908644 44 H 10.977116 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841823 5.931478 7.069541 6.667490 46 H 4.598915 5.560686 4.360161 5.905371 3.838109 47 H 2.670947 8.953418 7.691498 9.091759 8.164360 48 H 2.672875 8.037530 6.577135 8.241429 6.090523 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680004 2.435971 0.000000 40 H 4.990796 6.172178 6.056492 4.945695 0.000000 41 H 4.505566 6.271613 4.790544 2.501493 4.290932 42 H 6.420796 7.176779 4.530113 5.371934 4.624069 43 H 6.813189 5.588186 6.670869 8.347797 9.325439 44 H 7.261055 8.340701 3.696197 4.694895 7.081782 45 H 7.979195 6.701690 7.471969 9.321991 11.165795 46 H 5.535919 4.965295 4.288074 5.996050 9.448511 47 H 9.713280 8.508949 8.810422 10.755611 13.263523 48 H 7.846794 7.236317 6.354707 8.060392 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477865 7.589893 0.000000 44 H 5.812866 4.161989 9.319745 0.000000 45 H 11.661207 9.215430 2.264170 10.139503 0.000000 46 H 8.474602 7.866751 4.773330 7.332990 4.286454 47 H 13.207979 11.078441 4.708021 11.277708 2.455120 48 H 10.516627 10.006897 6.327835 8.855378 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992243557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2662 662. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 864. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2335 1764. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000000969 -0.000000668 2 9 0.000000161 -0.000000841 -0.000000236 3 9 -0.000000043 0.000000200 -0.000000081 4 8 -0.000000052 0.000000474 0.000000185 5 7 -0.000000258 -0.000000225 0.000000888 6 7 -0.000000036 0.000000011 -0.000000432 7 7 -0.000000044 0.000000045 0.000001069 8 7 -0.000000213 -0.000000561 0.000001792 9 7 -0.000000170 0.000001013 0.000000067 10 6 -0.000000029 -0.000000038 -0.000000054 11 6 0.000000051 -0.000000080 -0.000000534 12 6 0.000000023 -0.000000516 0.000000379 13 6 -0.000000042 0.000000021 0.000000051 14 6 0.000000071 0.000000314 -0.000000917 15 6 0.000000180 -0.000000359 -0.000000569 16 6 0.000000117 -0.000000346 -0.000000137 17 6 -0.000000052 0.000000516 0.000000094 18 6 0.000000098 -0.000000299 -0.000000471 19 6 0.000000032 -0.000000338 -0.000000156 20 6 -0.000000059 0.000000593 0.000000036 21 6 -0.000000080 -0.000000598 0.000001260 22 6 0.000000141 -0.000000860 -0.000000554 23 6 -0.000000002 0.000000150 -0.000000009 24 6 0.000000104 -0.000000012 -0.000000317 25 6 -0.000000090 -0.000000090 0.000001629 26 6 0.000000077 -0.000000277 -0.000000443 27 6 -0.000000047 0.000000509 -0.000000190 28 6 -0.000000012 -0.000000000 -0.000000300 29 6 -0.000000061 0.000000767 -0.000000109 30 6 -0.000000055 0.000000535 -0.000000166 31 6 -0.000000013 0.000000839 -0.000000073 32 1 0.000000126 -0.000000471 -0.000000649 33 1 0.000000032 -0.000000451 0.000000458 34 1 0.000000035 -0.000000840 0.000000299 35 1 0.000000009 0.000000637 -0.000000768 36 1 0.000000065 0.000000447 -0.000000929 37 1 0.000000131 0.000000219 -0.000001307 38 1 -0.000000101 0.000000506 0.000000534 39 1 -0.000000138 0.000000849 0.000000172 40 1 0.000000108 -0.000000667 -0.000000230 41 1 -0.000000123 0.000000960 0.000000130 42 1 0.000000010 -0.000001030 0.000001030 43 1 0.000000205 -0.000001107 -0.000000635 44 1 -0.000000269 0.000000331 0.000001892 45 1 0.000000145 -0.000000604 -0.000000575 46 1 -0.000000068 0.000000646 -0.000000142 47 1 0.000000072 -0.000000142 -0.000000371 48 1 -0.000000143 0.000001139 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000524 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 0.000000035 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 42 67 DE= 4.09D-12 DEPred=-1.73D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 -1 0 Eigenvalues --- 0.00151 0.00298 0.00328 0.00466 0.00553 Eigenvalues --- 0.00943 0.01002 0.01198 0.01524 0.01645 Eigenvalues --- 0.01855 0.01931 0.02023 0.02112 0.02126 Eigenvalues --- 0.02174 0.02192 0.02203 0.02214 0.02230 Eigenvalues --- 0.02235 0.02238 0.02255 0.02270 0.02294 Eigenvalues --- 0.02302 0.02314 0.02329 0.02357 0.02510 Eigenvalues --- 0.02553 0.02698 0.02942 0.03918 0.04876 Eigenvalues --- 0.04904 0.04935 0.05496 0.05604 0.05687 Eigenvalues --- 0.05854 0.05905 0.06225 0.06549 0.06742 Eigenvalues --- 0.07453 0.08306 0.08458 0.09419 0.12491 Eigenvalues --- 0.14414 0.15119 0.15439 0.15939 0.15992 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16014 Eigenvalues --- 0.16035 0.16081 0.16131 0.16754 0.17109 Eigenvalues --- 0.17919 0.19271 0.20646 0.22038 0.22255 Eigenvalues --- 0.22822 0.23110 0.23260 0.24124 0.24164 Eigenvalues --- 0.24423 0.24746 0.24889 0.25014 0.25123 Eigenvalues --- 0.25180 0.25778 0.26175 0.26976 0.27665 Eigenvalues --- 0.27932 0.28743 0.29330 0.30137 0.31539 Eigenvalues --- 0.32250 0.32711 0.33892 0.34564 0.34653 Eigenvalues --- 0.34759 0.34812 0.34951 0.35096 0.35249 Eigenvalues --- 0.35515 0.35535 0.35585 0.35630 0.35695 Eigenvalues --- 0.35734 0.35772 0.35827 0.35977 0.36185 Eigenvalues --- 0.36407 0.40777 0.42314 0.42641 0.42857 Eigenvalues --- 0.43307 0.44240 0.45168 0.46333 0.46538 Eigenvalues --- 0.47053 0.47150 0.47759 0.47995 0.48141 Eigenvalues --- 0.48853 0.49435 0.50070 0.50819 0.52384 Eigenvalues --- 0.52910 0.53394 0.55138 0.56455 0.61624 Eigenvalues --- 0.63901 0.66478 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.18680157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51052028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 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0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02254 -0.00000 0.00000 -0.00007 -0.00007 -3.02261 D90 0.12001 -0.00000 0.00000 -0.00007 -0.00007 0.11994 D91 0.12576 -0.00000 0.00000 -0.00007 -0.00007 0.12568 D92 -3.01488 -0.00000 0.00000 -0.00007 -0.00007 -3.01495 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.680518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759750 2.566659 2 9 0 -3.543446 -1.055013 1.754647 3 9 0 -7.013407 -1.082250 -1.381410 4 8 0 -0.862330 0.244488 -1.287211 5 7 0 -2.099025 2.037830 0.691493 6 7 0 1.536901 -1.035411 0.247048 7 7 0 -1.809552 2.731375 -0.433508 8 7 0 -3.459856 3.749811 0.708001 9 7 0 8.612175 1.017424 -1.643659 10 6 0 -1.548991 -0.227372 -0.153785 11 6 0 -0.892898 -1.582424 0.254262 12 6 0 -1.400884 0.801085 0.990621 13 6 0 -3.031319 -0.457724 -0.478491 14 6 0 -0.803450 -2.536937 -0.940222 15 6 0 0.470511 -1.411108 0.874463 16 6 0 -3.957856 -0.859280 0.478595 17 6 0 -3.517292 -0.278519 -1.772414 18 6 0 2.641098 -0.992003 1.073308 19 6 0 -5.295856 -1.076200 0.211070 20 6 0 -4.853217 -0.484074 -2.093821 21 6 0 -3.086821 2.660101 1.352037 22 6 0 2.395867 -1.350555 2.367403 23 6 0 -5.720540 -0.879296 -1.091550 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652987 3.745244 -0.378267 26 6 0 5.119431 -0.637602 1.247382 27 6 0 3.985964 -0.089411 -0.805820 28 6 0 6.322547 -0.229827 0.699585 29 6 0 5.185197 0.319995 -1.363239 30 6 0 6.361201 0.252939 -0.611905 31 6 0 7.606802 0.676014 -1.183747 32 1 0 -1.543583 -2.021500 1.015013 33 1 0 -0.341147 1.025303 1.121046 34 1 0 -1.805785 0.414218 1.924125 35 1 0 -0.140026 -2.123275 -1.698995 36 1 0 -1.788612 -2.697622 -1.382206 37 1 0 -0.408847 -3.503372 -0.619131 38 1 0 -1.035540 1.201923 -1.363733 39 1 0 -2.814124 0.022700 -2.538477 40 1 0 -5.978577 -1.386715 0.991350 41 1 0 -5.223746 -0.343238 -3.101752 42 1 0 -3.491587 2.291173 2.283638 43 1 0 3.081603 -1.391272 3.199714 44 1 0 -2.680981 4.504534 -1.146538 45 1 0 5.108587 -1.019297 2.261972 46 1 0 3.068372 -0.041378 -1.378755 47 1 0 7.236027 -0.286011 1.280190 48 1 0 5.216755 0.693604 -2.380253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098627 3.575238 6.179237 2.942917 0.000000 6 N 2.557510 5.299355 8.704127 3.122242 4.781454 7 N 5.972410 4.704374 6.520917 2.794753 1.352932 8 N 7.172572 4.918209 6.351549 4.797426 2.187009 9 N 9.349651 12.790723 15.768202 9.512661 11.010176 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840853 12 C 3.691029 2.935883 6.377609 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118980 6.393303 2.803604 5.026878 15 C 1.748577 4.124728 7.823435 3.031550 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448743 17 C 6.256456 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222281 9.962090 4.401700 5.638656 19 C 6.514866 2.335384 2.342224 4.862634 4.488621 20 C 7.391054 4.105140 2.351971 4.136254 4.658707 21 C 5.970958 3.764661 6.074126 4.212976 1.341372 22 C 1.717605 5.978148 10.132128 5.149389 5.873150 23 C 7.476086 3.587680 1.340415 4.990328 4.980385 24 C 3.983940 7.597606 11.121871 5.186148 6.576432 25 C 7.105462 5.327730 6.582116 4.035829 2.089622 26 C 4.709789 8.687750 12.422319 6.556196 7.718359 27 C 4.970125 8.011267 11.059078 4.883563 6.617719 28 C 6.082374 9.956501 13.524231 7.469591 8.721537 29 C 6.287468 9.370223 12.278948 6.048477 7.760978 30 C 6.764312 10.267100 13.463097 7.255033 8.744147 31 C 8.194885 11.660130 14.726882 8.480749 9.978685 32 H 2.772961 2.341070 6.045164 3.301370 4.109909 33 H 3.318804 3.870902 7.431226 2.584764 2.073611 34 H 3.408558 2.281847 6.347070 3.351357 2.059488 35 H 4.370561 4.965088 6.959020 2.509500 5.183330 36 H 4.781766 3.951892 5.468812 3.085941 5.178908 37 H 3.809009 4.631954 7.075528 3.833854 5.939643 38 H 5.231713 4.594306 6.399426 0.975981 2.460425 39 H 6.470619 4.486010 4.493739 2.329025 3.873606 40 H 6.910532 2.573424 2.606446 5.833408 5.183469 41 H 8.348628 5.187932 2.590097 4.760245 5.460959 42 H 5.864599 3.388138 6.100473 4.883940 2.130337 43 H 2.453820 6.789150 11.090149 6.193772 6.699912 44 H 8.045487 6.330030 7.073701 4.634142 3.130759 45 H 4.441693 8.666968 12.657840 7.060149 7.985118 46 H 4.893057 7.386596 10.135368 3.942147 5.942309 47 H 6.784520 10.817278 14.517730 8.512131 9.637946 48 H 7.108816 9.843585 12.398717 6.192876 8.047559 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630827 12.598816 0.000000 10 C 3.215015 2.983341 4.495783 10.344976 0.000000 11 C 2.490622 4.463422 5.935308 10.035324 1.559848 12 C 3.543472 2.433346 3.607523 10.356040 1.545745 13 C 4.661412 3.415419 4.392579 11.794262 1.534859 14 C 3.023480 5.387403 7.021134 10.088721 2.551157 15 C 1.293053 4.906082 6.489266 8.861456 2.556739 16 C 5.502453 4.282516 4.641589 12.885327 2.569405 17 C 5.495087 3.710594 4.731089 12.199181 2.548880 18 C 1.379798 5.995192 7.735624 6.861011 4.432523 19 C 6.832973 5.202636 5.187313 14.186493 3.859096 20 C 6.827682 4.728598 5.264736 13.556323 3.840253 21 C 6.021346 2.196512 1.319623 12.187661 3.601378 22 C 2.309339 6.495599 7.940833 7.767782 4.814544 23 C 7.381508 5.363375 5.456895 14.468209 4.325070 24 C 2.456619 6.692321 8.566942 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659592 4.129271 26 C 3.740781 7.885823 9.651139 4.826644 6.826376 27 C 2.828667 6.456273 8.513020 4.829998 5.574936 28 C 4.874030 8.728325 10.560918 3.505542 7.917661 29 C 4.211914 7.456921 9.528411 3.508449 6.863795 30 C 5.066707 8.540239 10.508255 2.591493 7.937992 31 C 6.466827 9.667217 11.640354 1.157089 9.257725 32 H 3.324383 4.975819 6.088874 10.928999 2.141264 33 H 2.921896 2.735604 4.161718 9.370465 2.157146 34 H 4.010930 3.305702 3.916771 11.028456 2.189816 35 H 2.789734 5.287381 7.162963 9.298821 2.822641 36 H 4.059119 5.511304 6.980788 11.047456 2.769218 37 H 3.259914 6.392848 7.979887 10.142293 3.499807 38 H 3.770640 1.950291 4.081803 9.653538 1.941775 39 H 5.273534 3.574490 4.984771 11.504368 2.711061 40 H 7.560411 6.030725 5.727839 15.020426 4.719814 41 H 7.576272 5.313143 5.863324 13.978917 4.712511 42 H 6.363925 3.225817 2.147385 12.788555 4.007216 43 H 3.351265 7.356624 8.685047 7.736104 5.834639 44 H 7.100957 2.100451 2.148387 11.829726 4.965672 45 H 4.100868 8.318281 9.928617 5.628260 7.126456 46 H 2.444738 5.689974 7.832332 5.650219 4.780710 47 H 5.840293 9.688338 11.446273 3.484483 8.901476 48 H 4.840819 7.570424 9.703674 3.489457 7.181969 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563008 3.644050 1.393744 3.627387 4.918464 18 C 3.675400 4.422625 5.905069 4.278555 2.219603 19 C 4.432173 4.393485 2.446658 4.862194 5.814055 20 C 4.733285 4.804584 2.435015 4.684618 6.165402 21 C 4.900757 2.535537 3.615901 6.121881 5.427470 22 C 3.916006 4.576068 6.192786 4.752211 2.437116 23 C 5.060802 5.081196 2.790246 5.191189 6.517449 24 C 4.939408 5.530793 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221151 6.572851 6.157397 26 C 6.166611 6.682085 8.333410 6.593451 4.727562 27 C 5.211158 5.747897 7.034562 5.380236 4.114444 28 C 7.354623 7.797363 9.430515 7.667565 5.972632 29 C 6.571054 7.010604 8.300528 6.648676 5.498391 30 C 7.532646 7.944716 9.420311 7.695675 6.299093 31 C 8.911415 9.267250 10.721584 9.006369 7.714853 32 H 1.093124 2.826295 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834569 4.233022 3.100827 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769921 3.755748 39 H 3.750589 3.880421 2.126387 3.626151 4.949019 40 H 5.142541 5.073633 3.421957 5.642333 6.450193 41 H 5.617353 5.715879 3.420722 5.387351 7.026748 42 H 5.086876 2.874594 3.923982 6.397655 5.602756 43 H 4.950645 5.457032 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290405 7.000798 45 H 6.353412 6.877742 8.607181 6.892710 4.857000 46 H 4.553376 5.128152 6.179810 4.627216 3.701626 47 H 8.295339 8.709871 10.418294 8.638871 6.870420 48 H 7.031986 7.427482 8.542422 6.982331 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310799 6.798868 4.487938 4.987979 22 C 6.646709 7.297452 1.365057 7.992974 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249584 9.165303 25 C 4.861948 4.345266 7.250925 5.529774 5.066682 26 C 9.112481 9.156479 2.509589 10.475902 10.518599 27 C 8.083731 7.567624 2.480818 9.389356 8.941243 28 C 10.302026 10.145718 3.778048 11.659429 11.522389 29 C 9.400982 8.732638 3.759061 10.690196 10.097031 30 C 10.435955 9.960615 4.269542 11.761414 11.335891 31 C 11.783964 11.180480 5.703928 13.095585 12.546956 32 H 2.732620 3.834483 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600776 5.458344 5.742157 34 H 2.888384 4.132015 4.740898 4.163712 5.122271 35 H 4.573337 3.848954 4.086574 5.597079 5.005700 36 H 3.398190 2.998776 5.344250 4.179509 3.846816 37 H 4.559790 4.625167 4.298080 5.519352 5.571651 38 H 4.022768 2.918531 4.926474 5.081352 4.236776 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660730 4.801619 7.060734 4.346277 5.358935 43 H 7.565810 8.337007 2.207954 8.900172 9.581538 44 H 5.748215 4.895788 7.966439 6.310726 5.522877 45 H 9.241560 9.551483 2.739009 10.604804 10.885629 46 H 7.313453 6.601681 2.664369 8.576638 7.966108 47 H 11.237180 11.178208 4.653450 12.602202 12.552808 48 H 9.734369 8.808977 4.626269 10.970968 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043305 8.835298 0.000000 24 C 7.775669 2.538228 9.791867 0.000000 25 C 2.087989 7.680937 5.595089 7.925382 0.000000 26 C 8.844680 3.029943 11.092069 1.398755 9.069871 27 C 7.889262 3.766728 9.742781 1.398227 7.678740 28 C 9.864765 4.410949 12.192863 2.419302 9.875381 29 C 9.015271 4.948616 10.974845 2.418631 8.610437 30 C 9.945683 5.212614 12.144154 2.795255 9.669869 31 C 11.167827 6.623556 13.418104 4.229659 10.739284 32 H 4.940907 4.218814 4.815517 5.690457 6.035507 33 H 3.203849 3.832669 6.120535 4.605628 3.871772 34 H 2.648080 4.578733 5.108109 5.994941 4.136967 35 H 6.393206 4.854219 5.749662 4.886784 6.519111 36 H 6.153586 5.777890 4.341756 6.391555 6.577655 37 H 7.003246 4.628221 5.943318 5.360816 7.591878 38 H 3.702626 5.675480 5.133691 5.598721 3.171081 39 H 4.708115 7.286803 3.369636 7.427933 4.306949 40 H 4.986890 8.486822 2.159289 9.959134 6.266770 41 H 5.781239 9.433178 2.138943 9.846516 5.544533 42 H 1.080659 6.923244 5.139261 8.155115 3.146953 43 H 7.607692 1.079181 9.805854 2.942460 8.489479 44 H 3.132014 8.509068 6.182845 8.500629 1.080530 45 H 9.029433 2.734904 11.337358 2.159061 9.482286 46 H 7.255455 4.024912 8.833435 2.140989 6.933501 47 H 10.735265 5.073701 13.185210 3.402323 10.807131 48 H 9.313778 5.888653 11.124710 3.401640 8.674865 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809180 6.133865 8.073759 7.511003 8.384840 33 H 5.709565 4.866137 6.793953 6.099968 6.965711 34 H 7.037253 6.422663 8.245246 7.725897 8.553194 35 H 6.208885 4.685954 7.148649 5.868586 7.006718 36 H 7.673296 6.362446 8.730106 7.598709 8.701644 37 H 6.500644 5.568156 7.600446 6.816537 7.742317 38 H 6.934367 5.214817 7.774872 6.282943 7.495171 39 H 8.815329 7.018253 9.696781 8.090656 9.378234 40 H 11.126209 10.208081 12.358850 11.536326 12.551056 41 H 11.224212 9.494972 12.156476 10.573949 11.864474 42 H 9.154299 8.433605 10.255822 9.616228 10.469766 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644628 8.103615 10.338562 8.912580 10.006146 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282751 3.277210 0.000000 34 H 9.915856 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231622 4.726587 0.000000 36 H 9.984718 2.502766 4.713979 4.540448 1.774279 37 H 9.057411 2.480725 4.851979 4.875151 1.772862 38 H 8.660199 4.038192 2.586020 3.467531 3.459955 39 H 10.528903 4.291890 4.529121 4.591825 3.529977 40 H 13.912168 4.480255 6.133129 4.639571 6.470639 41 H 13.013092 5.771301 6.598841 6.125001 5.566010 42 H 11.739068 4.899314 3.588777 2.548360 6.825077 43 H 6.630673 5.153877 4.677169 5.364091 5.908643 44 H 10.977132 6.968149 4.766740 5.188991 7.119657 45 H 4.581281 6.841833 5.931416 7.069487 6.667530 46 H 4.598915 5.560678 4.360233 5.905421 3.838055 47 H 2.670947 8.953424 7.691452 9.091718 8.164389 48 H 2.672875 8.037524 6.577187 8.241468 6.090485 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804892 0.000000 39 H 3.128704 4.680003 2.435971 0.000000 40 H 4.990797 6.172178 6.056491 4.945695 0.000000 41 H 4.505564 6.271611 4.790543 2.501493 4.290932 42 H 6.420795 7.176775 4.530115 5.371938 4.624066 43 H 6.813187 5.588183 6.670875 8.347799 9.325436 44 H 7.261055 8.340702 3.696199 4.694898 7.081774 45 H 7.979233 6.701751 7.471938 9.321986 11.165782 46 H 5.535877 4.965228 4.288138 5.996067 9.448525 47 H 9.713307 8.508992 8.810397 10.755606 13.263512 48 H 7.846761 7.236267 6.354754 8.060407 11.875643 41 42 43 44 45 41 H 0.000000 42 H 6.240426 0.000000 43 H 10.477865 7.589889 0.000000 44 H 5.812866 4.161989 9.319753 0.000000 45 H 11.661205 9.215350 2.264154 10.139429 0.000000 46 H 8.474613 7.866828 4.773339 7.333097 4.286455 47 H 13.207976 11.078379 4.708016 11.277649 2.455118 48 H 10.516637 10.006963 6.327844 8.855477 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991827689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2533 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000001138 -0.000000833 2 9 0.000000118 -0.000000838 -0.000000203 3 9 -0.000000129 0.000000198 -0.000000105 4 8 -0.000000082 0.000000476 0.000000042 5 7 -0.000000159 -0.000000485 0.000000944 6 7 0.000000121 -0.000000200 -0.000000325 7 7 0.000000083 0.000000331 0.000001439 8 7 0.000000188 -0.000000117 0.000001676 9 7 -0.000000176 0.000001026 0.000000083 10 6 0.000000013 -0.000000094 0.000000262 11 6 0.000000099 -0.000000068 -0.000000535 12 6 0.000000011 -0.000000462 0.000000288 13 6 -0.000000026 0.000000040 -0.000000097 14 6 0.000000068 0.000000295 -0.000000915 15 6 0.000000032 -0.000000122 -0.000000468 16 6 0.000000131 -0.000000391 -0.000000067 17 6 -0.000000086 0.000000550 0.000000066 18 6 0.000000121 -0.000000353 -0.000000455 19 6 -0.000000125 -0.000000333 -0.000000267 20 6 -0.000000166 0.000000560 0.000000078 21 6 -0.000000004 -0.000000877 0.000001038 22 6 0.000000182 -0.000000621 -0.000000598 23 6 0.000000241 0.000000174 0.000000055 24 6 -0.000000002 -0.000000057 -0.000000410 25 6 -0.000000647 -0.000000255 0.000001396 26 6 0.000000124 -0.000000186 -0.000000508 27 6 -0.000000044 0.000000488 -0.000000160 28 6 -0.000000025 0.000000021 -0.000000401 29 6 -0.000000044 0.000000745 0.000000029 30 6 -0.000000044 0.000000517 -0.000000112 31 6 -0.000000034 0.000000819 -0.000000100 32 1 0.000000159 -0.000000504 -0.000000669 33 1 -0.000000047 -0.000000441 0.000000447 34 1 0.000000034 -0.000000848 0.000000292 35 1 0.000000028 0.000000666 -0.000000788 36 1 0.000000049 0.000000441 -0.000000942 37 1 0.000000135 0.000000195 -0.000001316 38 1 -0.000000068 0.000000494 0.000000543 39 1 -0.000000092 0.000000849 0.000000186 40 1 0.000000146 -0.000000667 -0.000000220 41 1 -0.000000119 0.000000955 0.000000148 42 1 -0.000000081 -0.000001021 0.000001158 43 1 0.000000221 -0.000001072 -0.000000639 44 1 -0.000000271 0.000000316 0.000001941 45 1 0.000000144 -0.000000704 -0.000000540 46 1 -0.000000055 0.000000700 -0.000000112 47 1 0.000000065 -0.000000193 -0.000000398 48 1 -0.000000151 0.000001188 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000047 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 42 68 DE= -7.73D-12 DEPred=-1.68D-11 R= 4.60D-01 Trust test= 4.60D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00139 0.00288 0.00329 0.00472 0.00556 Eigenvalues --- 0.00938 0.00996 0.01186 0.01526 0.01642 Eigenvalues --- 0.01856 0.01929 0.02022 0.02111 0.02126 Eigenvalues --- 0.02174 0.02193 0.02204 0.02214 0.02231 Eigenvalues --- 0.02235 0.02238 0.02255 0.02270 0.02292 Eigenvalues --- 0.02302 0.02313 0.02323 0.02356 0.02514 Eigenvalues --- 0.02554 0.02692 0.02938 0.03917 0.04905 Eigenvalues --- 0.04930 0.05032 0.05498 0.05605 0.05688 Eigenvalues --- 0.05887 0.05914 0.06402 0.06544 0.06944 Eigenvalues --- 0.07617 0.08310 0.08440 0.09414 0.12480 Eigenvalues --- 0.14411 0.15213 0.15452 0.15928 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16034 0.16077 0.16132 0.16752 0.17095 Eigenvalues --- 0.17910 0.19258 0.20652 0.22035 0.22264 Eigenvalues --- 0.22808 0.23175 0.23254 0.24124 0.24179 Eigenvalues --- 0.24428 0.24742 0.24875 0.25011 0.25126 Eigenvalues --- 0.25185 0.25776 0.26187 0.26990 0.27639 Eigenvalues --- 0.27981 0.28736 0.29349 0.30209 0.31530 Eigenvalues --- 0.32245 0.32701 0.33905 0.34566 0.34650 Eigenvalues --- 0.34760 0.34788 0.34953 0.35094 0.35255 Eigenvalues --- 0.35516 0.35534 0.35582 0.35631 0.35694 Eigenvalues --- 0.35741 0.35768 0.35838 0.35986 0.36186 Eigenvalues --- 0.36406 0.40751 0.42319 0.42645 0.42905 Eigenvalues --- 0.43338 0.44220 0.45165 0.46322 0.46585 Eigenvalues --- 0.47051 0.47143 0.47760 0.47981 0.48140 Eigenvalues --- 0.48843 0.49448 0.50119 0.50814 0.52327 Eigenvalues --- 0.52907 0.53388 0.55180 0.56459 0.61598 Eigenvalues --- 0.63796 0.66490 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.04847713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52268 0.47732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 -0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.357445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759744 2.566664 2 9 0 -3.543446 -1.055013 1.754649 3 9 0 -7.013408 -1.082253 -1.381406 4 8 0 -0.862330 0.244482 -1.287212 5 7 0 -2.099024 2.037831 0.691485 6 7 0 1.536901 -1.035412 0.247050 7 7 0 -1.809547 2.731372 -0.433517 8 7 0 -3.459851 3.749815 0.707985 9 7 0 8.612172 1.017433 -1.643657 10 6 0 -1.548992 -0.227375 -0.153785 11 6 0 -0.892899 -1.582425 0.254266 12 6 0 -1.400885 0.801086 0.990618 13 6 0 -3.031319 -0.457727 -0.478490 14 6 0 -0.803450 -2.536941 -0.940215 15 6 0 0.470511 -1.411107 0.874467 16 6 0 -3.957856 -0.859282 0.478597 17 6 0 -3.517294 -0.278524 -1.772413 18 6 0 2.641098 -0.992002 1.073310 19 6 0 -5.295856 -1.076202 0.211073 20 6 0 -4.853218 -0.484078 -2.093819 21 6 0 -3.086819 2.660106 1.352025 22 6 0 2.395867 -1.350548 2.367407 23 6 0 -5.720541 -0.879299 -1.091547 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652981 3.745242 -0.378283 26 6 0 5.119437 -0.637635 1.247370 27 6 0 3.985958 -0.089377 -0.805807 28 6 0 6.322552 -0.229858 0.699574 29 6 0 5.185190 0.320031 -1.363226 30 6 0 6.361199 0.252943 -0.611904 31 6 0 7.606799 0.676021 -1.183745 32 1 0 -1.543582 -2.021500 1.015018 33 1 0 -0.341148 1.025304 1.121044 34 1 0 -1.805789 0.414222 1.924123 35 1 0 -0.140025 -2.123281 -1.698989 36 1 0 -1.788611 -2.697628 -1.382199 37 1 0 -0.408847 -3.503376 -0.619122 38 1 0 -1.035537 1.201917 -1.363736 39 1 0 -2.814125 0.022694 -2.538477 40 1 0 -5.978577 -1.386716 0.991354 41 1 0 -5.223748 -0.343243 -3.101750 42 1 0 -3.491588 2.291183 2.283627 43 1 0 3.081602 -1.391259 3.199718 44 1 0 -2.680972 4.504530 -1.146555 45 1 0 5.108597 -1.019360 2.261949 46 1 0 3.068361 -0.041320 -1.378733 47 1 0 7.236037 -0.286068 1.280170 48 1 0 5.216742 0.693666 -2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098627 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122243 4.781454 7 N 5.972409 4.704379 6.520920 2.794752 1.352932 8 N 7.172574 4.918218 6.351552 4.797425 2.187009 9 N 9.349651 12.790721 15.768202 9.512660 11.010169 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691030 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031550 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222280 9.962091 4.401700 5.638656 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970960 3.764668 6.074125 4.212976 1.341372 22 C 1.717605 5.978147 10.132129 5.149389 5.873149 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597606 11.121871 5.186148 6.576431 25 C 7.105462 5.327736 6.582119 4.035828 2.089622 26 C 4.709789 8.687754 12.422321 6.556201 7.718375 27 C 4.970124 8.011261 11.059076 4.883555 6.617696 28 C 6.082374 9.956504 13.524233 7.469595 8.721549 29 C 6.287467 9.370217 12.278946 6.048470 7.760957 30 C 6.764311 10.267098 13.463098 7.255032 8.744143 31 C 8.194885 11.660129 14.726882 8.480748 9.978679 32 H 2.772961 2.341069 6.045166 3.301370 4.109910 33 H 3.318803 3.870902 7.431225 2.584765 2.073611 34 H 3.408562 2.281847 6.347067 3.351357 2.059488 35 H 4.370561 4.965086 6.959022 2.509499 5.183329 36 H 4.781767 3.951890 5.468815 3.085940 5.178908 37 H 3.809009 4.631952 7.075531 3.833853 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910532 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864603 3.388146 6.100472 4.883940 2.130337 43 H 2.453821 6.789149 11.090150 6.193771 6.699910 44 H 8.045486 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666976 12.657843 7.060157 7.985148 46 H 4.893056 7.386586 10.135365 3.942131 5.942268 47 H 6.784520 10.817284 14.517733 8.512137 9.637968 48 H 7.108815 9.843576 12.398714 6.192865 8.047524 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630816 12.598804 0.000000 10 C 3.215015 2.983341 4.495784 10.344975 0.000000 11 C 2.490622 4.463422 5.935309 10.035325 1.559848 12 C 3.543473 2.433346 3.607524 10.356037 1.545744 13 C 4.661412 3.415421 4.392582 11.794261 1.534859 14 C 3.023479 5.387402 7.021135 10.088723 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282520 4.641595 12.885326 2.569405 17 C 5.495088 3.710595 4.731088 12.199181 2.548880 18 C 1.379797 5.995188 7.735623 6.861010 4.432523 19 C 6.832973 5.202640 5.187319 14.186493 3.859096 20 C 6.827683 4.728600 5.264735 13.556323 3.840253 21 C 6.021346 2.196512 1.319623 12.187653 3.601378 22 C 2.309339 6.495595 7.940832 7.767781 4.814544 23 C 7.381509 5.363377 5.456898 14.468209 4.325069 24 C 2.456619 6.692316 8.566939 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659579 4.129271 26 C 3.740780 7.885836 9.651157 4.826644 6.826381 27 C 2.828669 6.456245 8.512991 4.829998 5.574929 28 C 4.874028 8.728334 10.560931 3.505542 7.917665 29 C 4.211915 7.456894 9.528382 3.508449 6.863789 30 C 5.066707 8.540230 10.508246 2.591493 7.937991 31 C 6.466827 9.667207 11.640343 1.157089 9.257724 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921897 2.735604 4.161717 9.370462 2.157146 34 H 4.010933 3.305702 3.916771 11.028455 2.189815 35 H 2.789733 5.287379 7.162962 9.298823 2.822641 36 H 4.059118 5.511304 6.980790 11.047458 2.769218 37 H 3.259913 6.392847 7.979889 10.142296 3.499807 38 H 3.770638 1.950290 4.081802 9.653532 1.941776 39 H 5.273535 3.574488 4.984768 11.504367 2.711061 40 H 7.560411 6.030731 5.727847 15.020425 4.719814 41 H 7.576274 5.313143 5.863322 13.978918 4.712511 42 H 6.363928 3.225817 2.147385 12.788549 4.007217 43 H 3.351265 7.356618 8.685044 7.736102 5.834638 44 H 7.100954 2.100451 2.148387 11.829711 4.965673 45 H 4.100865 8.318308 9.928652 5.628261 7.126464 46 H 2.444742 5.689925 7.832283 5.650219 4.780697 47 H 5.840291 9.688357 11.446298 3.484483 8.901482 48 H 4.840821 7.570382 9.703627 3.489457 7.181959 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615903 6.121882 5.427471 22 C 3.916007 4.576068 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530793 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166608 6.682098 8.333414 6.593442 4.727561 27 C 5.211160 5.747881 7.034557 5.380247 4.114445 28 C 7.354622 7.797373 9.430518 7.667557 5.972631 29 C 6.571056 7.010590 8.300524 6.648687 5.498391 30 C 7.532646 7.944714 9.420311 7.695676 6.299093 31 C 8.911415 9.267247 10.721583 9.006371 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086879 2.874596 3.923983 6.397658 5.602759 43 H 4.950645 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353407 6.877765 8.607188 6.892692 4.856997 46 H 4.553380 5.128122 6.179801 4.627239 3.701629 47 H 8.295337 8.709888 10.418299 8.638858 6.870418 48 H 7.031989 7.427459 8.542414 6.982348 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729300 4.310797 6.798868 4.487941 4.987976 22 C 6.646709 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249584 9.165303 25 C 4.861953 4.345265 7.250922 5.529778 5.066681 26 C 9.112485 9.156482 2.509589 10.475905 10.518601 27 C 8.083726 7.567621 2.480818 9.389352 8.941241 28 C 10.302028 10.145721 3.778048 11.659431 11.522391 29 C 9.400978 8.732635 3.759061 10.690192 10.097029 30 C 10.435954 9.960615 4.269542 11.761414 11.335891 31 C 11.783963 11.180480 5.703928 13.095584 12.546956 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888382 4.132012 4.740901 4.163709 5.122268 35 H 4.573336 3.848956 4.086573 5.597080 5.005703 36 H 3.398190 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625170 4.298080 5.519353 5.571654 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660734 4.801616 7.060737 4.346280 5.358932 43 H 7.565810 8.337008 2.207954 8.900173 9.581539 44 H 5.748220 4.895788 7.966436 6.310732 5.522878 45 H 9.241566 9.551487 2.739008 10.604809 10.885633 46 H 7.313444 6.601674 2.664370 8.576631 7.966103 47 H 11.237185 11.178212 4.653450 12.602207 12.552812 48 H 9.734361 8.808971 4.626269 10.970962 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043305 8.835299 0.000000 24 C 7.775668 2.538228 9.791867 0.000000 25 C 2.087989 7.680934 5.595091 7.925377 0.000000 26 C 8.844698 3.029944 11.092071 1.398755 9.069886 27 C 7.889237 3.766726 9.742779 1.398227 7.678710 28 C 9.864778 4.410949 12.192865 2.419302 9.875393 29 C 9.015247 4.948614 10.974842 2.418631 8.610407 30 C 9.945678 5.212613 12.144154 2.795255 9.669859 31 C 11.167820 6.623556 13.418104 4.229659 10.739273 32 H 4.940910 4.218814 4.815519 5.690457 6.035509 33 H 3.203848 3.832668 6.120534 4.605628 3.871772 34 H 2.648081 4.578736 5.108106 5.994944 4.136968 35 H 6.393206 4.854219 5.749663 4.886783 6.519108 36 H 6.153587 5.777891 4.341758 6.391554 6.577655 37 H 7.003247 4.628222 5.943320 5.360816 7.591878 38 H 3.702625 5.675477 5.133693 5.598718 3.171079 39 H 4.708111 7.286803 3.369636 7.427933 4.306944 40 H 4.986894 8.486821 2.159289 9.959134 6.266776 41 H 5.781235 9.433179 2.138943 9.846517 5.544531 42 H 1.080659 6.923247 5.139259 8.155117 3.146952 43 H 7.607690 1.079181 9.805854 2.942459 8.489474 44 H 3.132014 8.509064 6.182849 8.500623 1.080530 45 H 9.029467 2.734907 11.337362 2.159061 9.482318 46 H 7.255411 4.024909 8.833430 2.140989 6.933449 47 H 10.735290 5.073702 13.185214 3.402323 10.807155 48 H 9.313740 5.888651 11.124706 3.401640 8.674817 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709580 4.866118 6.793965 6.099952 6.965709 34 H 7.037268 6.422651 8.245258 7.725886 8.553194 35 H 6.208874 4.685966 7.148641 5.868597 7.006719 36 H 7.673287 6.362456 8.730099 7.598719 8.701645 37 H 6.500630 5.568173 7.600435 6.816552 7.742319 38 H 6.934373 5.214800 7.774876 6.282927 7.495166 39 H 8.815332 7.018250 9.696784 8.090653 9.378234 40 H 11.126211 10.208076 12.358852 11.536322 12.551055 41 H 11.224214 9.494971 12.156478 10.573948 11.864475 42 H 9.154318 8.433584 10.255838 9.616207 10.469763 43 H 2.921023 4.307781 4.254800 5.307923 5.290332 44 H 9.644642 8.103582 10.338572 8.912547 10.006134 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282748 3.277210 0.000000 34 H 9.915856 2.613037 1.778631 0.000000 35 H 8.253173 3.057151 4.231622 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540448 1.774279 37 H 9.057414 2.480725 4.851979 4.875153 1.772862 38 H 8.660193 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291892 4.529121 4.591822 3.529980 40 H 13.912167 4.480255 6.133128 4.639569 6.470638 41 H 13.013093 5.771304 6.598840 6.124998 5.566014 42 H 11.739064 4.899319 3.588777 2.548361 6.825078 43 H 6.630671 5.153877 4.677166 5.364093 5.908644 44 H 10.977118 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841828 5.931444 7.069513 6.667512 46 H 4.598915 5.560682 4.360198 5.905397 3.838081 47 H 2.670947 8.953421 7.691472 9.091737 8.164376 48 H 2.672875 8.037527 6.577161 8.241449 6.090504 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790545 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371935 4.624070 43 H 6.813189 5.588185 6.670870 8.347799 9.325435 44 H 7.261055 8.340702 3.696198 4.694894 7.081781 45 H 7.979215 6.701723 7.471951 9.321990 11.165787 46 H 5.535898 4.965261 4.288105 5.996061 9.448518 47 H 9.713295 8.508973 8.810407 10.755610 13.263516 48 H 7.846778 7.236292 6.354729 8.060402 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240422 0.000000 43 H 10.477866 7.589890 0.000000 44 H 5.812865 4.161989 9.319747 0.000000 45 H 11.661207 9.215386 2.264161 10.139460 0.000000 46 H 8.474610 7.866790 4.773335 7.333042 4.286455 47 H 13.207979 11.078406 4.708018 11.277672 2.455119 48 H 10.516635 10.006929 6.327840 8.855424 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992092162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3571. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2856 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000000971 -0.000000680 2 9 0.000000120 -0.000000850 -0.000000219 3 9 -0.000000018 0.000000203 -0.000000072 4 8 -0.000000065 0.000000457 0.000000177 5 7 -0.000000124 -0.000000353 0.000000994 6 7 0.000000011 -0.000000004 -0.000000466 7 7 -0.000000106 0.000000102 0.000001095 8 7 -0.000000123 -0.000000532 0.000001691 9 7 -0.000000038 0.000001053 0.000000009 10 6 -0.000000014 -0.000000027 -0.000000020 11 6 0.000000062 -0.000000141 -0.000000546 12 6 0.000000022 -0.000000499 0.000000415 13 6 -0.000000025 0.000000042 -0.000000006 14 6 0.000000070 0.000000322 -0.000000915 15 6 0.000000126 -0.000000322 -0.000000526 16 6 0.000000075 -0.000000366 -0.000000131 17 6 -0.000000048 0.000000519 0.000000108 18 6 0.000000047 -0.000000300 -0.000000446 19 6 0.000000071 -0.000000336 -0.000000122 20 6 -0.000000060 0.000000587 0.000000051 21 6 -0.000000119 -0.000000611 0.000001212 22 6 0.000000145 -0.000000849 -0.000000542 23 6 -0.000000038 0.000000149 -0.000000053 24 6 0.000000079 -0.000000012 -0.000000348 25 6 -0.000000206 0.000000039 0.000001612 26 6 0.000000188 -0.000000194 -0.000000411 27 6 0.000000008 0.000000492 -0.000000282 28 6 0.000000028 0.000000143 -0.000000523 29 6 0.000000153 0.000000710 0.000000015 30 6 0.000000060 0.000000558 -0.000000200 31 6 -0.000000489 0.000000679 0.000000143 32 1 0.000000137 -0.000000470 -0.000000675 33 1 0.000000014 -0.000000449 0.000000449 34 1 0.000000060 -0.000000833 0.000000281 35 1 0.000000017 0.000000648 -0.000000778 36 1 0.000000065 0.000000450 -0.000000928 37 1 0.000000131 0.000000217 -0.000001305 38 1 -0.000000124 0.000000470 0.000000551 39 1 -0.000000122 0.000000850 0.000000172 40 1 0.000000101 -0.000000669 -0.000000236 41 1 -0.000000130 0.000000955 0.000000132 42 1 0.000000013 -0.000001046 0.000001046 43 1 0.000000207 -0.000001110 -0.000000646 44 1 -0.000000260 0.000000314 0.000001901 45 1 0.000000118 -0.000000591 -0.000000557 46 1 -0.000000080 0.000000609 -0.000000136 47 1 0.000000003 -0.000000114 -0.000000379 48 1 -0.000000162 0.000001080 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000080 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 42 69 DE= 6.37D-12 DEPred=-1.36D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00056 0.00308 0.00334 0.00480 0.00553 Eigenvalues --- 0.00970 0.01038 0.01267 0.01525 0.01680 Eigenvalues --- 0.01851 0.01937 0.02032 0.02115 0.02126 Eigenvalues --- 0.02174 0.02192 0.02205 0.02214 0.02229 Eigenvalues --- 0.02235 0.02238 0.02255 0.02270 0.02295 Eigenvalues --- 0.02303 0.02316 0.02350 0.02397 0.02517 Eigenvalues --- 0.02557 0.02737 0.02959 0.03918 0.04805 Eigenvalues --- 0.04932 0.04979 0.05498 0.05604 0.05691 Eigenvalues --- 0.05745 0.05924 0.06335 0.06572 0.06672 Eigenvalues --- 0.07509 0.08345 0.08515 0.09428 0.12529 Eigenvalues --- 0.14441 0.15230 0.15597 0.15959 0.15994 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16018 Eigenvalues --- 0.16036 0.16088 0.16132 0.16771 0.17160 Eigenvalues --- 0.18027 0.19311 0.20701 0.22051 0.22278 Eigenvalues --- 0.22852 0.23178 0.23296 0.24141 0.24199 Eigenvalues --- 0.24516 0.24763 0.24915 0.25012 0.25134 Eigenvalues --- 0.25210 0.25790 0.26196 0.27004 0.27849 Eigenvalues --- 0.27958 0.28711 0.29274 0.29961 0.31565 Eigenvalues --- 0.32280 0.32779 0.33984 0.34565 0.34661 Eigenvalues --- 0.34763 0.34808 0.34943 0.35088 0.35280 Eigenvalues --- 0.35515 0.35537 0.35590 0.35632 0.35698 Eigenvalues --- 0.35734 0.35796 0.35846 0.35985 0.36191 Eigenvalues --- 0.36475 0.40684 0.42400 0.42702 0.42979 Eigenvalues --- 0.43332 0.44330 0.45177 0.46373 0.46611 Eigenvalues --- 0.46970 0.47163 0.47793 0.48081 0.48165 Eigenvalues --- 0.48889 0.49486 0.50200 0.50924 0.52640 Eigenvalues --- 0.52937 0.53435 0.55214 0.56487 0.61666 Eigenvalues --- 0.63880 0.66654 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.53225666D-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: 0.35416 0.64584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.932065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759748 2.566660 2 9 0 -3.543445 -1.055018 1.754647 3 9 0 -7.013408 -1.082249 -1.381407 4 8 0 -0.862331 0.244485 -1.287211 5 7 0 -2.099025 2.037830 0.691490 6 7 0 1.536901 -1.035413 0.247048 7 7 0 -1.809548 2.731374 -0.433510 8 7 0 -3.459851 3.749814 0.707995 9 7 0 8.612174 1.017428 -1.643658 10 6 0 -1.548992 -0.227375 -0.153785 11 6 0 -0.892898 -1.582426 0.254262 12 6 0 -1.400885 0.801084 0.990620 13 6 0 -3.031320 -0.457726 -0.478491 14 6 0 -0.803449 -2.536939 -0.940221 15 6 0 0.470511 -1.411108 0.874463 16 6 0 -3.957856 -0.859284 0.478595 17 6 0 -3.517294 -0.278519 -1.772413 18 6 0 2.641098 -0.992002 1.073308 19 6 0 -5.295856 -1.076202 0.211072 20 6 0 -4.853219 -0.484073 -2.093819 21 6 0 -3.086820 2.660103 1.352032 22 6 0 2.395866 -1.350551 2.367405 23 6 0 -5.720541 -0.879296 -1.091548 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652983 3.745243 -0.378273 26 6 0 5.119432 -0.637609 1.247379 27 6 0 3.985963 -0.089403 -0.805817 28 6 0 6.322548 -0.229833 0.699582 29 6 0 5.185196 0.320004 -1.363236 30 6 0 6.361200 0.252940 -0.611905 31 6 0 7.606801 0.676017 -1.183746 32 1 0 -1.543582 -2.021502 1.015014 33 1 0 -0.341148 1.025302 1.121046 34 1 0 -1.805788 0.414217 1.924124 35 1 0 -0.140025 -2.123276 -1.698995 36 1 0 -1.788611 -2.697624 -1.382205 37 1 0 -0.408846 -3.503374 -0.619131 38 1 0 -1.035538 1.201921 -1.363733 39 1 0 -2.814126 0.022701 -2.538476 40 1 0 -5.978577 -1.386718 0.991352 41 1 0 -5.223749 -0.343234 -3.101749 42 1 0 -3.491588 2.291177 2.283633 43 1 0 3.081602 -1.391264 3.199716 44 1 0 -2.680975 4.504533 -1.146543 45 1 0 5.108589 -1.019312 2.261966 46 1 0 3.068370 -0.041365 -1.378751 47 1 0 7.236029 -0.286023 1.280186 48 1 0 5.216752 0.693619 -2.380248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098626 3.575243 6.179236 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122244 4.781454 7 N 5.972408 4.704380 6.520919 2.794752 1.352932 8 N 7.172572 4.918218 6.351551 4.797425 2.187009 9 N 9.349651 12.790722 15.768203 9.512662 11.010173 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390539 3.840854 12 C 3.691028 2.935884 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118978 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031550 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222280 9.962091 4.401701 5.638655 19 C 6.514866 2.335384 2.342224 4.862634 4.488622 20 C 7.391055 4.105140 2.351971 4.136254 4.658704 21 C 5.970958 3.764668 6.074124 4.212976 1.341372 22 C 1.717605 5.978146 10.132128 5.149389 5.873147 23 C 7.476086 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597606 11.121872 5.186149 6.576431 25 C 7.105461 5.327736 6.582117 4.035828 2.089622 26 C 4.709789 8.687750 12.422321 6.556198 7.718362 27 C 4.970125 8.011265 11.059079 4.883562 6.617713 28 C 6.082374 9.956501 13.524232 7.469593 8.721539 29 C 6.287468 9.370222 12.278949 6.048476 7.760972 30 C 6.764312 10.267099 13.463099 7.255034 8.744145 31 C 8.194885 11.660130 14.726883 8.480750 9.978682 32 H 2.772961 2.341069 6.045166 3.301370 4.109910 33 H 3.318802 3.870902 7.431225 2.584765 2.073611 34 H 3.408560 2.281847 6.347067 3.351357 2.059488 35 H 4.370561 4.965086 6.959022 2.509499 5.183329 36 H 4.781767 3.951891 5.468816 3.085940 5.178909 37 H 3.809010 4.631952 7.075532 3.833853 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873602 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460955 42 H 5.864601 3.388147 6.100471 4.883940 2.130337 43 H 2.453821 6.789148 11.090149 6.193771 6.699908 44 H 8.045485 6.330037 7.073703 4.634141 3.130760 45 H 4.441693 8.666969 12.657842 7.060151 7.985124 46 H 4.893056 7.386594 10.135369 3.942144 5.942299 47 H 6.784520 10.817279 14.517731 8.512133 9.637950 48 H 7.108816 9.843583 12.398718 6.192875 8.047550 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630821 12.598809 0.000000 10 C 3.215016 2.983342 4.495784 10.344976 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543474 2.433346 3.607524 10.356040 1.545744 13 C 4.661413 3.415422 4.392582 11.794263 1.534859 14 C 3.023479 5.387402 7.021135 10.088721 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282520 4.641595 12.885327 2.569405 17 C 5.495089 3.710595 4.731088 12.199182 2.548880 18 C 1.379797 5.995188 7.735622 6.861010 4.432523 19 C 6.832974 5.202640 5.187319 14.186494 3.859096 20 C 6.827684 4.728599 5.264735 13.556325 3.840253 21 C 6.021347 2.196512 1.319623 12.187657 3.601378 22 C 2.309339 6.495594 7.940830 7.767782 4.814543 23 C 7.381509 5.363377 5.456897 14.468210 4.325069 24 C 2.456619 6.692317 8.566939 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659585 4.129271 26 C 3.740781 7.885823 9.651141 4.826643 6.826378 27 C 2.828668 6.456264 8.513011 4.829998 5.574935 28 C 4.874029 8.728324 10.560918 3.505542 7.917662 29 C 4.211914 7.456912 9.528401 3.508449 6.863795 30 C 5.066707 8.540234 10.508250 2.591493 7.937992 31 C 6.466827 9.667212 11.640348 1.157089 9.257725 32 H 3.324383 4.975820 6.088878 10.928998 2.141265 33 H 2.921897 2.735604 4.161717 9.370465 2.157146 34 H 4.010933 3.305702 3.916771 11.028457 2.189815 35 H 2.789733 5.287380 7.162962 9.298821 2.822641 36 H 4.059118 5.511304 6.980790 11.047456 2.769218 37 H 3.259913 6.392848 7.979889 10.142293 3.499807 38 H 3.770639 1.950290 4.081802 9.653535 1.941776 39 H 5.273536 3.574488 4.984767 11.504369 2.711061 40 H 7.560411 6.030730 5.727847 15.020426 4.719814 41 H 7.576275 5.313142 5.863321 13.978919 4.712511 42 H 6.363928 3.225817 2.147385 12.788553 4.007217 43 H 3.351265 7.356617 8.685042 7.736103 5.834638 44 H 7.100956 2.100451 2.148387 11.829718 4.965673 45 H 4.100867 8.318285 9.928623 5.628260 7.126458 46 H 2.444739 5.689960 7.832319 5.650219 4.780708 47 H 5.840293 9.688339 11.446276 3.484483 8.901477 48 H 4.840819 7.570411 9.703660 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422626 5.905070 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733287 4.804582 2.435015 4.684622 6.165403 21 C 4.900759 2.535537 3.615903 6.121883 5.427470 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517450 24 C 4.939408 5.530793 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166610 6.682088 8.333411 6.593449 4.727562 27 C 5.211158 5.747894 7.034562 5.380238 4.114444 28 C 7.354623 7.797365 9.430516 7.667563 5.972632 29 C 6.571055 7.010602 8.300528 6.648679 5.498391 30 C 7.532646 7.944716 9.420312 7.695675 6.299093 31 C 8.911415 9.267250 10.721584 9.006370 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162071 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642334 6.450193 41 H 5.617355 5.715877 3.420722 5.387355 7.026750 42 H 5.086879 2.874596 3.923983 6.397658 5.602759 43 H 4.950645 5.457030 7.195033 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353411 6.877748 8.607183 6.892706 4.856999 46 H 4.553377 5.128146 6.179809 4.627222 3.701627 47 H 8.295338 8.709875 10.418295 8.638868 6.870419 48 H 7.031987 7.427477 8.542421 6.982335 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821509 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729300 4.310797 6.798867 4.487941 4.987976 22 C 6.646708 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798466 1.474481 9.249585 9.165304 25 C 4.861952 4.345264 7.250922 5.529778 5.066680 26 C 9.112482 9.156481 2.509589 10.475903 10.518600 27 C 8.083730 7.567624 2.480818 9.389356 8.941244 28 C 10.302026 10.145719 3.778048 11.659430 11.522391 29 C 9.400982 8.732639 3.759061 10.690196 10.097032 30 C 10.435955 9.960617 4.269542 11.761415 11.335892 31 C 11.783964 11.180481 5.703928 13.095585 12.546957 32 H 2.732621 3.834486 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600775 5.458343 5.742156 34 H 2.888383 4.132013 4.740900 4.163709 5.122268 35 H 4.573336 3.848956 4.086574 5.597080 5.005703 36 H 3.398190 2.998779 5.344250 4.179510 3.846820 37 H 4.559790 4.625170 4.298080 5.519354 5.571655 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660734 4.801616 7.060736 4.346279 5.358931 43 H 7.565809 8.337007 2.207954 8.900172 9.581539 44 H 5.748220 4.895787 7.966436 6.310732 5.522876 45 H 9.241561 9.551485 2.739009 10.604805 10.885631 46 H 7.313452 6.601680 2.664370 8.576637 7.966108 47 H 11.237181 11.178210 4.653450 12.602204 12.552810 48 H 9.734368 8.808977 4.626269 10.970968 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043304 8.835298 0.000000 24 C 7.775668 2.538228 9.791868 0.000000 25 C 2.087989 7.680933 5.595090 7.925378 0.000000 26 C 8.844684 3.029943 11.092070 1.398755 9.069872 27 C 7.889255 3.766728 9.742782 1.398227 7.678730 28 C 9.864767 4.410949 12.192864 2.419302 9.875381 29 C 9.015264 4.948615 10.974845 2.418631 8.610427 30 C 9.945681 5.212614 12.144155 2.795255 9.669864 31 C 11.167824 6.623556 13.418105 4.229659 10.739278 32 H 4.940910 4.218813 4.815519 5.690457 6.035509 33 H 3.203848 3.832666 6.120534 4.605628 3.871772 34 H 2.648081 4.578734 5.108106 5.994943 4.136968 35 H 6.393206 4.854220 5.749664 4.886784 6.519109 36 H 6.153587 5.777891 4.341759 6.391555 6.577656 37 H 7.003247 4.628223 5.943321 5.360816 7.591878 38 H 3.702625 5.675477 5.133693 5.598719 3.171079 39 H 4.708111 7.286803 3.369636 7.427934 4.306944 40 H 4.986894 8.486821 2.159289 9.959134 6.266775 41 H 5.781235 9.433179 2.138943 9.846518 5.544530 42 H 1.080659 6.923244 5.139259 8.155117 3.146952 43 H 7.607689 1.079181 9.805854 2.942460 8.489474 44 H 3.132014 8.509063 6.182848 8.500624 1.080530 45 H 9.029441 2.734905 11.337360 2.159061 9.482291 46 H 7.255444 4.024911 8.833435 2.140989 6.933486 47 H 10.735270 5.073701 13.185212 3.402323 10.807134 48 H 9.313768 5.888653 11.124711 3.401640 8.674851 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511003 8.384840 33 H 5.709568 4.866133 6.793956 6.099965 6.965711 34 H 7.037258 6.422662 8.245250 7.725896 8.553196 35 H 6.208882 4.685956 7.148647 5.868588 7.006719 36 H 7.673294 6.362448 8.730105 7.598712 8.701645 37 H 6.500641 5.568159 7.600443 6.816540 7.742317 38 H 6.934367 5.214812 7.774871 6.282938 7.495169 39 H 8.815331 7.018254 9.696783 8.090657 9.378235 40 H 11.126209 10.208080 12.358850 11.536325 12.551056 41 H 11.224214 9.494974 12.156478 10.573951 11.864476 42 H 9.154304 8.433601 10.255826 9.616223 10.469765 43 H 2.921022 4.307784 4.254800 5.307926 5.290333 44 H 9.644628 8.103604 10.338560 8.912568 10.006139 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282751 3.277210 0.000000 34 H 9.915858 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726588 0.000000 36 H 9.984719 2.502766 4.713978 4.540448 1.774279 37 H 9.057411 2.480725 4.851979 4.875153 1.772862 38 H 8.660196 4.038193 2.586020 3.467530 3.459954 39 H 10.528904 4.291892 4.529120 4.591822 3.529980 40 H 13.912168 4.480256 6.133129 4.639569 6.470639 41 H 13.013094 5.771304 6.598840 6.124998 5.566014 42 H 11.739067 4.899319 3.588777 2.548361 6.825078 43 H 6.630673 5.153877 4.677165 5.364091 5.908645 44 H 10.977124 6.968151 4.766739 5.188991 7.119655 45 H 4.581281 6.841832 5.931423 7.069495 6.667526 46 H 4.598915 5.560679 4.360226 5.905417 3.838061 47 H 2.670947 8.953422 7.691457 9.091724 8.164386 48 H 2.672875 8.037524 6.577182 8.241465 6.090490 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128708 4.680007 2.435971 0.000000 40 H 4.990798 6.172179 6.056493 4.945695 0.000000 41 H 4.505570 6.271616 4.790544 2.501493 4.290932 42 H 6.420798 7.176779 4.530115 5.371934 4.624070 43 H 6.813189 5.588186 6.670870 8.347799 9.325434 44 H 7.261055 8.340702 3.696198 4.694893 7.081781 45 H 7.979229 6.701744 7.471939 9.321988 11.165783 46 H 5.535882 4.965235 4.288129 5.996068 9.448524 47 H 9.713304 8.508987 8.810398 10.755608 13.263513 48 H 7.846765 7.236272 6.354747 8.060407 11.875642 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477866 7.589888 0.000000 44 H 5.812863 4.161989 9.319747 0.000000 45 H 11.661207 9.215359 2.264156 10.139433 0.000000 46 H 8.474614 7.866820 4.773338 7.333081 4.286455 47 H 13.207978 11.078386 4.708016 11.277651 2.455118 48 H 10.516638 10.006955 6.327843 8.855460 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991318683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2086. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2542 2081. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 -0.000000910 -0.000000664 2 9 0.000000131 -0.000000850 -0.000000227 3 9 -0.000000012 0.000000206 -0.000000070 4 8 -0.000000057 0.000000467 0.000000171 5 7 -0.000000040 -0.000000316 0.000000856 6 7 0.000000068 0.000000006 -0.000000452 7 7 -0.000000222 -0.000000018 0.000001129 8 7 -0.000000266 -0.000000473 0.000001579 9 7 -0.000000078 0.000001049 0.000000025 10 6 -0.000000012 -0.000000006 0.000000027 11 6 0.000000097 -0.000000167 -0.000000524 12 6 -0.000000018 -0.000000421 0.000000409 13 6 -0.000000005 0.000000052 -0.000000006 14 6 0.000000074 0.000000329 -0.000000924 15 6 0.000000086 -0.000000384 -0.000000524 16 6 0.000000051 -0.000000378 -0.000000111 17 6 -0.000000086 0.000000517 0.000000078 18 6 0.000000112 -0.000000289 -0.000000483 19 6 0.000000065 -0.000000331 -0.000000141 20 6 -0.000000071 0.000000579 0.000000080 21 6 -0.000000014 -0.000000700 0.000001282 22 6 0.000000178 -0.000000841 -0.000000597 23 6 -0.000000011 0.000000155 -0.000000072 24 6 0.000000009 -0.000000011 -0.000000377 25 6 -0.000000050 0.000000067 0.000001700 26 6 0.000000062 -0.000000280 -0.000000422 27 6 -0.000000042 0.000000496 -0.000000150 28 6 0.000000078 0.000000010 -0.000000331 29 6 -0.000000091 0.000000780 -0.000000066 30 6 -0.000000007 0.000000545 -0.000000175 31 6 -0.000000164 0.000000779 0.000000001 32 1 0.000000131 -0.000000473 -0.000000690 33 1 -0.000000010 -0.000000458 0.000000454 34 1 0.000000069 -0.000000843 0.000000271 35 1 0.000000015 0.000000645 -0.000000776 36 1 0.000000064 0.000000454 -0.000000923 37 1 0.000000128 0.000000225 -0.000001299 38 1 -0.000000115 0.000000480 0.000000552 39 1 -0.000000121 0.000000840 0.000000179 40 1 0.000000103 -0.000000668 -0.000000235 41 1 -0.000000128 0.000000954 0.000000139 42 1 -0.000000020 -0.000001051 0.000001091 43 1 0.000000200 -0.000001105 -0.000000640 44 1 -0.000000264 0.000000316 0.000001889 45 1 0.000000146 -0.000000650 -0.000000607 46 1 -0.000000059 0.000000681 -0.000000107 47 1 0.000000067 -0.000000175 -0.000000401 48 1 -0.000000144 0.000001168 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000524 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 0.000000022 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 42 70 DE= 1.27D-11 DEPred=-2.93D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00105 0.00233 0.00332 0.00432 0.00553 Eigenvalues --- 0.00967 0.01001 0.01147 0.01515 0.01658 Eigenvalues --- 0.01856 0.01922 0.02015 0.02113 0.02126 Eigenvalues --- 0.02173 0.02189 0.02200 0.02214 0.02229 Eigenvalues --- 0.02234 0.02237 0.02255 0.02270 0.02295 Eigenvalues --- 0.02303 0.02315 0.02341 0.02366 0.02524 Eigenvalues --- 0.02556 0.02711 0.02940 0.03917 0.04882 Eigenvalues --- 0.04933 0.05146 0.05496 0.05606 0.05686 Eigenvalues --- 0.05877 0.05911 0.06242 0.06553 0.06676 Eigenvalues --- 0.07558 0.08356 0.08458 0.09401 0.12391 Eigenvalues --- 0.14366 0.15264 0.15389 0.15946 0.15992 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16015 Eigenvalues --- 0.16041 0.16072 0.16134 0.16767 0.17056 Eigenvalues --- 0.17919 0.19081 0.20600 0.22039 0.22292 Eigenvalues --- 0.22784 0.23205 0.23343 0.24112 0.24175 Eigenvalues --- 0.24483 0.24679 0.24895 0.25005 0.25137 Eigenvalues --- 0.25207 0.25782 0.26209 0.27011 0.27573 Eigenvalues --- 0.28056 0.28736 0.29408 0.30322 0.31480 Eigenvalues --- 0.32263 0.32754 0.33917 0.34567 0.34658 Eigenvalues --- 0.34763 0.34798 0.34927 0.35109 0.35265 Eigenvalues --- 0.35513 0.35536 0.35590 0.35632 0.35684 Eigenvalues --- 0.35742 0.35784 0.35853 0.35992 0.36174 Eigenvalues --- 0.36438 0.40762 0.42329 0.42735 0.43148 Eigenvalues --- 0.43357 0.44258 0.45172 0.46318 0.46621 Eigenvalues --- 0.46906 0.47152 0.47777 0.48029 0.48172 Eigenvalues --- 0.48805 0.49472 0.50171 0.50857 0.52389 Eigenvalues --- 0.52907 0.53356 0.55152 0.56491 0.61630 Eigenvalues --- 0.63811 0.66580 1.30232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.00536471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82425 0.17575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 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0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D89 -3.02260 0.00000 0.00000 -0.00000 0.00000 -3.02260 D90 0.11995 0.00000 0.00000 -0.00000 0.00000 0.11995 D91 0.12569 0.00000 0.00000 -0.00000 0.00000 0.12570 D92 -3.01494 0.00000 0.00000 -0.00000 0.00000 -3.01494 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 -0.00000 0.00000 -3.13489 D102 0.01527 0.00000 0.00000 -0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 -0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 -0.00000 0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 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=-1.348771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759746 2.566661 2 9 0 -3.543445 -1.055017 1.754647 3 9 0 -7.013408 -1.082251 -1.381408 4 8 0 -0.862330 0.244486 -1.287211 5 7 0 -2.099025 2.037830 0.691490 6 7 0 1.536901 -1.035412 0.247048 7 7 0 -1.809549 2.731374 -0.433510 8 7 0 -3.459853 3.749813 0.707994 9 7 0 8.612173 1.017427 -1.643659 10 6 0 -1.548991 -0.227374 -0.153784 11 6 0 -0.892898 -1.582425 0.254263 12 6 0 -1.400885 0.801084 0.990621 13 6 0 -3.031319 -0.457726 -0.478491 14 6 0 -0.803449 -2.536938 -0.940220 15 6 0 0.470511 -1.411108 0.874464 16 6 0 -3.957856 -0.859283 0.478595 17 6 0 -3.517293 -0.278520 -1.772414 18 6 0 2.641098 -0.992002 1.073309 19 6 0 -5.295856 -1.076203 0.211071 20 6 0 -4.853218 -0.484074 -2.093820 21 6 0 -3.086821 2.660103 1.352032 22 6 0 2.395866 -1.350550 2.367405 23 6 0 -5.720540 -0.879297 -1.091548 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652983 3.745243 -0.378273 26 6 0 5.119433 -0.637613 1.247378 27 6 0 3.985962 -0.089399 -0.805815 28 6 0 6.322549 -0.229838 0.699580 29 6 0 5.185195 0.320007 -1.363235 30 6 0 6.361200 0.252940 -0.611905 31 6 0 7.606801 0.676016 -1.183747 32 1 0 -1.543582 -2.021501 1.015015 33 1 0 -0.341148 1.025302 1.121047 34 1 0 -1.805789 0.414218 1.924125 35 1 0 -0.140025 -2.123276 -1.698993 36 1 0 -1.788611 -2.697624 -1.382204 37 1 0 -0.408846 -3.503374 -0.619129 38 1 0 -1.035538 1.201921 -1.363732 39 1 0 -2.814125 0.022700 -2.538476 40 1 0 -5.978577 -1.386718 0.991351 41 1 0 -5.223748 -0.343236 -3.101750 42 1 0 -3.491589 2.291177 2.283633 43 1 0 3.081602 -1.391262 3.199716 44 1 0 -2.680975 4.504533 -1.146544 45 1 0 5.108591 -1.019319 2.261964 46 1 0 3.068369 -0.041358 -1.378748 47 1 0 7.236030 -0.286031 1.280183 48 1 0 5.216750 0.693625 -2.380246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629864 4.257932 6.293239 0.000000 5 N 5.098625 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122243 4.781454 7 N 5.972407 4.704379 6.520919 2.794752 1.352932 8 N 7.172571 4.918217 6.351550 4.797425 2.187009 9 N 9.349651 12.790722 15.768202 9.512661 11.010173 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691028 2.935883 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118977 6.393305 2.803603 5.026878 15 C 1.748576 4.124726 7.823435 3.031550 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222280 9.962091 4.401700 5.638655 19 C 6.514866 2.335384 2.342224 4.862635 4.488622 20 C 7.391055 4.105140 2.351971 4.136255 4.658705 21 C 5.970958 3.764667 6.074124 4.212976 1.341372 22 C 1.717605 5.978146 10.132128 5.149388 5.873147 23 C 7.476086 3.587680 1.340416 4.990329 4.980385 24 C 3.983940 7.597606 11.121871 5.186148 6.576432 25 C 7.105460 5.327735 6.582118 4.035828 2.089622 26 C 4.709789 8.687751 12.422320 6.556198 7.718365 27 C 4.970125 8.011264 11.059077 4.883560 6.617711 28 C 6.082374 9.956501 13.524232 7.469592 8.721542 29 C 6.287467 9.370221 12.278948 6.048474 7.760971 30 C 6.764312 10.267099 13.463098 7.255033 8.744146 31 C 8.194885 11.660129 14.726882 8.480749 9.978683 32 H 2.772961 2.341068 6.045165 3.301370 4.109910 33 H 3.318801 3.870902 7.431225 2.584765 2.073611 34 H 3.408559 2.281847 6.347067 3.351357 2.059488 35 H 4.370561 4.965086 6.959021 2.509499 5.183329 36 H 4.781767 3.951890 5.468814 3.085941 5.178908 37 H 3.809010 4.631951 7.075531 3.833853 5.939644 38 H 5.231710 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864601 3.388145 6.100471 4.883940 2.130337 43 H 2.453821 6.789148 11.090149 6.193770 6.699908 44 H 8.045484 6.330036 7.073703 4.634140 3.130760 45 H 4.441693 8.666970 12.657842 7.060151 7.985128 46 H 4.893056 7.386593 10.135367 3.942141 5.942295 47 H 6.784520 10.817280 14.517731 8.512133 9.637954 48 H 7.108816 9.843582 12.398716 6.192873 8.047547 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630822 12.598810 0.000000 10 C 3.215016 2.983341 4.495784 10.344976 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559848 12 C 3.543474 2.433346 3.607523 10.356040 1.545744 13 C 4.661412 3.415421 4.392581 11.794262 1.534859 14 C 3.023479 5.387402 7.021135 10.088721 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282520 4.641594 12.885326 2.569405 17 C 5.495088 3.710594 4.731087 12.199181 2.548880 18 C 1.379797 5.995188 7.735623 6.861010 4.432523 19 C 6.832973 5.202640 5.187318 14.186493 3.859096 20 C 6.827683 4.728599 5.264734 13.556324 3.840253 21 C 6.021347 2.196512 1.319623 12.187658 3.601378 22 C 2.309339 6.495594 7.940830 7.767781 4.814543 23 C 7.381509 5.363377 5.456897 14.468209 4.325069 24 C 2.456619 6.692317 8.566940 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659585 4.129271 26 C 3.740781 7.885826 9.651145 4.826643 6.826378 27 C 2.828668 6.456262 8.513009 4.829998 5.574934 28 C 4.874029 8.728326 10.560922 3.505542 7.917663 29 C 4.211914 7.456911 9.528400 3.508449 6.863794 30 C 5.066707 8.540234 10.508251 2.591493 7.937992 31 C 6.466827 9.667212 11.640349 1.157089 9.257725 32 H 3.324383 4.975820 6.088877 10.928998 2.141264 33 H 2.921898 2.735604 4.161717 9.370466 2.157146 34 H 4.010933 3.305702 3.916771 11.028457 2.189815 35 H 2.789733 5.287380 7.162962 9.298821 2.822641 36 H 4.059118 5.511304 6.980789 11.047456 2.769218 37 H 3.259912 6.392847 7.979888 10.142293 3.499807 38 H 3.770639 1.950290 4.081802 9.653535 1.941776 39 H 5.273536 3.574488 4.984767 11.504368 2.711062 40 H 7.560411 6.030730 5.727845 15.020426 4.719814 41 H 7.576274 5.313143 5.863320 13.978918 4.712511 42 H 6.363928 3.225817 2.147385 12.788554 4.007217 43 H 3.351265 7.356617 8.685042 7.736103 5.834638 44 H 7.100956 2.100451 2.148387 11.829718 4.965672 45 H 4.100867 8.318289 9.928629 5.628260 7.126459 46 H 2.444739 5.689956 7.832314 5.650219 4.780706 47 H 5.840292 9.688342 11.446281 3.484483 8.901478 48 H 4.840820 7.570408 9.703657 3.489457 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905070 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427470 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530794 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166610 6.682090 8.333411 6.593448 4.727561 27 C 5.211158 5.747892 7.034561 5.380239 4.114444 28 C 7.354623 7.797367 9.430516 7.667562 5.972632 29 C 6.571055 7.010601 8.300527 6.648679 5.498391 30 C 7.532646 7.944717 9.420312 7.695675 6.299093 31 C 8.911415 9.267250 10.721584 9.006369 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086878 2.874595 3.923983 6.397657 5.602759 43 H 4.950645 5.457030 7.195033 5.791827 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353410 6.877751 8.607184 6.892703 4.856999 46 H 4.553378 5.128143 6.179807 4.627224 3.701627 47 H 8.295338 8.709878 10.418295 8.638866 6.870419 48 H 7.031987 7.427475 8.542420 6.982336 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310797 6.798868 4.487940 4.987976 22 C 6.646708 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249584 9.165303 25 C 4.861952 4.345264 7.250922 5.529777 5.066680 26 C 9.112483 9.156480 2.509589 10.475903 10.518600 27 C 8.083729 7.567623 2.480818 9.389355 8.941243 28 C 10.302027 10.145719 3.778048 11.659430 11.522390 29 C 9.400981 8.732638 3.759061 10.690195 10.097031 30 C 10.435955 9.960616 4.269542 11.761414 11.335891 31 C 11.783964 11.180480 5.703928 13.095585 12.546956 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888383 4.132013 4.740901 4.163709 5.122268 35 H 4.573336 3.848955 4.086574 5.597079 5.005702 36 H 3.398190 2.998778 5.344250 4.179509 3.846819 37 H 4.559790 4.625169 4.298080 5.519353 5.571654 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660733 4.801616 7.060736 4.346279 5.358931 43 H 7.565809 8.337007 2.207954 8.900172 9.581538 44 H 5.748219 4.895787 7.966436 6.310731 5.522877 45 H 9.241562 9.551485 2.739008 10.604806 10.885631 46 H 7.313450 6.601679 2.664370 8.576636 7.966107 47 H 11.237181 11.178210 4.653450 12.602204 12.552810 48 H 9.734366 8.808975 4.626269 10.970966 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043304 8.835298 0.000000 24 C 7.775669 2.538228 9.791867 0.000000 25 C 2.087989 7.680933 5.595091 7.925379 0.000000 26 C 8.844687 3.029944 11.092070 1.398755 9.069875 27 C 7.889254 3.766727 9.742781 1.398227 7.678728 28 C 9.864770 4.410949 12.192864 2.419302 9.875384 29 C 9.015263 4.948615 10.974844 2.418631 8.610425 30 C 9.945682 5.212614 12.144154 2.795255 9.669864 31 C 11.167825 6.623556 13.418104 4.229659 10.739279 32 H 4.940909 4.218814 4.815519 5.690457 6.035508 33 H 3.203848 3.832666 6.120534 4.605629 3.871772 34 H 2.648081 4.578734 5.108106 5.994944 4.136968 35 H 6.393205 4.854220 5.749663 4.886783 6.519109 36 H 6.153587 5.777891 4.341758 6.391554 6.577655 37 H 7.003247 4.628223 5.943320 5.360816 7.591877 38 H 3.702625 5.675476 5.133693 5.598718 3.171079 39 H 4.708111 7.286803 3.369636 7.427934 4.306944 40 H 4.986893 8.486821 2.159289 9.959134 6.266775 41 H 5.781235 9.433178 2.138943 9.846517 5.544530 42 H 1.080659 6.923245 5.139259 8.155118 3.146953 43 H 7.607689 1.079181 9.805854 2.942459 8.489473 44 H 3.132014 8.509063 6.182848 8.500624 1.080530 45 H 9.029446 2.734905 11.337360 2.159061 9.482296 46 H 7.255440 4.024911 8.833434 2.140989 6.933481 47 H 10.735275 5.073701 13.185211 3.402323 10.807138 48 H 9.313765 5.888652 11.124709 3.401640 8.674847 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511004 8.384840 33 H 5.709571 4.866132 6.793958 6.099964 6.965712 34 H 7.037260 6.422661 8.245252 7.725895 8.553196 35 H 6.208881 4.685957 7.148645 5.868589 7.006718 36 H 7.673292 6.362449 8.730103 7.598712 8.701644 37 H 6.500639 5.568161 7.600442 6.816541 7.742317 38 H 6.934367 5.214810 7.774872 6.282936 7.495168 39 H 8.815330 7.018252 9.696783 8.090655 9.378234 40 H 11.126209 10.208079 12.358851 11.536325 12.551056 41 H 11.224213 9.494973 12.156477 10.573950 11.864475 42 H 9.154307 8.433600 10.255829 9.616222 10.469766 43 H 2.921022 4.307784 4.254800 5.307925 5.290333 44 H 9.644630 8.103601 10.338563 8.912566 10.006139 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282751 3.277210 0.000000 34 H 9.915858 2.613037 1.778631 0.000000 35 H 8.253171 3.057151 4.231622 4.726588 0.000000 36 H 9.984718 2.502766 4.713978 4.540447 1.774279 37 H 9.057411 2.480725 4.851979 4.875152 1.772862 38 H 8.660195 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291892 4.529121 4.591823 3.529980 40 H 13.912168 4.480255 6.133128 4.639569 6.470638 41 H 13.013093 5.771304 6.598840 6.124998 5.566013 42 H 11.739068 4.899318 3.588777 2.548361 6.825078 43 H 6.630672 5.153877 4.677165 5.364091 5.908645 44 H 10.977124 6.968150 4.766739 5.188991 7.119654 45 H 4.581281 6.841831 5.931427 7.069498 6.667524 46 H 4.598915 5.560680 4.360223 5.905415 3.838064 47 H 2.670947 8.953422 7.691460 9.091727 8.164384 48 H 2.672875 8.037524 6.577180 8.241464 6.090491 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990796 6.172177 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790545 2.501493 4.290932 42 H 6.420796 7.176778 4.530114 5.371934 4.624069 43 H 6.813189 5.588186 6.670870 8.347798 9.325435 44 H 7.261054 8.340702 3.696198 4.694894 7.081780 45 H 7.979226 6.701741 7.471940 9.321987 11.165783 46 H 5.535884 4.965239 4.288125 5.996066 9.448523 47 H 9.713302 8.508985 8.810399 10.755608 13.263513 48 H 7.846767 7.236274 6.354744 8.060405 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477866 7.589888 0.000000 44 H 5.812864 4.161989 9.319746 0.000000 45 H 11.661206 9.215365 2.264157 10.139438 0.000000 46 H 8.474613 7.866816 4.773338 7.333075 4.286455 47 H 13.207978 11.078390 4.708017 11.277655 2.455118 48 H 10.516637 10.006953 6.327842 8.855456 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992228385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2266 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 1 cycles NFock= 1 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000001047 -0.000000682 2 9 0.000000106 -0.000000861 -0.000000222 3 9 -0.000000046 0.000000233 -0.000000065 4 8 -0.000000112 0.000000412 0.000000129 5 7 -0.000000212 -0.000000398 0.000001030 6 7 0.000000036 -0.000000040 -0.000000459 7 7 -0.000000079 0.000000125 0.000001049 8 7 0.000000006 -0.000000452 0.000001796 9 7 -0.000000176 0.000001026 0.000000095 10 6 0.000000010 -0.000000036 0.000000013 11 6 0.000000064 -0.000000171 -0.000000554 12 6 0.000000022 -0.000000515 0.000000392 13 6 -0.000000017 0.000000014 -0.000000022 14 6 0.000000077 0.000000329 -0.000000928 15 6 0.000000157 -0.000000242 -0.000000542 16 6 0.000000089 -0.000000380 -0.000000121 17 6 -0.000000048 0.000000523 0.000000107 18 6 -0.000000011 -0.000000254 -0.000000464 19 6 0.000000060 -0.000000335 -0.000000122 20 6 -0.000000067 0.000000612 0.000000049 21 6 -0.000000110 -0.000000614 0.000001188 22 6 0.000000167 -0.000000843 -0.000000520 23 6 -0.000000011 0.000000145 -0.000000037 24 6 0.000000105 -0.000000018 -0.000000319 25 6 -0.000000310 0.000000008 0.000001571 26 6 0.000000094 -0.000000109 -0.000000365 27 6 -0.000000041 0.000000354 -0.000000278 28 6 -0.000000031 0.000000126 -0.000000223 29 6 -0.000000053 0.000000638 -0.000000143 30 6 -0.000000066 0.000000518 -0.000000144 31 6 0.000000038 0.000000847 -0.000000119 32 1 0.000000145 -0.000000482 -0.000000679 33 1 0.000000027 -0.000000439 0.000000456 34 1 0.000000057 -0.000000836 0.000000285 35 1 0.000000013 0.000000650 -0.000000773 36 1 0.000000065 0.000000449 -0.000000925 37 1 0.000000131 0.000000219 -0.000001305 38 1 -0.000000118 0.000000481 0.000000559 39 1 -0.000000110 0.000000853 0.000000169 40 1 0.000000106 -0.000000668 -0.000000232 41 1 -0.000000138 0.000000968 0.000000133 42 1 0.000000024 -0.000001024 0.000001027 43 1 0.000000198 -0.000001114 -0.000000654 44 1 -0.000000259 0.000000310 0.000001899 45 1 0.000000126 -0.000000562 -0.000000577 46 1 -0.000000063 0.000000595 -0.000000146 47 1 0.000000063 -0.000000084 -0.000000364 48 1 -0.000000131 0.000001091 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000717 RMS 0.000000155 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 42 71 DE= 3.64D-12 DEPred=-1.35D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 8.92D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00000 0.00323 0.00359 0.00547 0.00597 Eigenvalues --- 0.00983 0.01083 0.01359 0.01532 0.01775 Eigenvalues --- 0.01854 0.01956 0.02034 0.02124 0.02129 Eigenvalues --- 0.02174 0.02192 0.02210 0.02214 0.02229 Eigenvalues --- 0.02235 0.02239 0.02256 0.02271 0.02297 Eigenvalues --- 0.02304 0.02317 0.02353 0.02463 0.02526 Eigenvalues --- 0.02563 0.02900 0.03235 0.03924 0.04903 Eigenvalues --- 0.04959 0.05262 0.05500 0.05611 0.05683 Eigenvalues --- 0.05912 0.06105 0.06588 0.06686 0.07117 Eigenvalues --- 0.08491 0.08574 0.09425 0.09923 0.12507 Eigenvalues --- 0.14509 0.15267 0.15716 0.15924 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16025 Eigenvalues --- 0.16038 0.16070 0.16136 0.16770 0.17192 Eigenvalues --- 0.18870 0.19467 0.21367 0.22105 0.22249 Eigenvalues --- 0.22763 0.23299 0.23387 0.24106 0.24291 Eigenvalues --- 0.24692 0.24788 0.24919 0.25029 0.25212 Eigenvalues --- 0.25747 0.25794 0.26332 0.27118 0.28035 Eigenvalues --- 0.28328 0.28743 0.29412 0.29995 0.31661 Eigenvalues --- 0.32342 0.32794 0.34147 0.34502 0.34597 Eigenvalues --- 0.34721 0.34795 0.34946 0.35093 0.35351 Eigenvalues --- 0.35517 0.35557 0.35581 0.35636 0.35701 Eigenvalues --- 0.35717 0.35771 0.35860 0.35984 0.36195 Eigenvalues --- 0.36447 0.40527 0.42397 0.42558 0.43238 Eigenvalues --- 0.43454 0.44683 0.45233 0.46222 0.46562 Eigenvalues --- 0.47046 0.47094 0.47782 0.47945 0.48165 Eigenvalues --- 0.48971 0.49633 0.50213 0.51200 0.52623 Eigenvalues --- 0.52904 0.53678 0.55623 0.56543 0.61392 Eigenvalues --- 0.63602 0.66960 1.29957 Eigenvalue 1 is 4.39D-06 Eigenvector: D92 D91 D90 D89 D6 1 0.40928 0.39543 0.36991 0.35606 0.19965 D5 D7 D51 D53 D49 1 0.18713 0.16974 -0.14407 -0.14373 -0.14150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.47022957D-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: 0.08059 0.91941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 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1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.740691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759749 2.566659 2 9 0 -3.543444 -1.055017 1.754647 3 9 0 -7.013410 -1.082248 -1.381404 4 8 0 -0.862331 0.244484 -1.287213 5 7 0 -2.099023 2.037830 0.691489 6 7 0 1.536901 -1.035413 0.247047 7 7 0 -1.809548 2.731372 -0.433513 8 7 0 -3.459848 3.749814 0.707995 9 7 0 8.612173 1.017431 -1.643655 10 6 0 -1.548992 -0.227375 -0.153786 11 6 0 -0.892899 -1.582426 0.254261 12 6 0 -1.400884 0.801083 0.990619 13 6 0 -3.031320 -0.457726 -0.478491 14 6 0 -0.803449 -2.536939 -0.940222 15 6 0 0.470510 -1.411110 0.874463 16 6 0 -3.957856 -0.859283 0.478596 17 6 0 -3.517295 -0.278520 -1.772413 18 6 0 2.641097 -0.992003 1.073308 19 6 0 -5.295856 -1.076202 0.211073 20 6 0 -4.853220 -0.484073 -2.093818 21 6 0 -3.086817 2.660104 1.352032 22 6 0 2.395865 -1.350552 2.367404 23 6 0 -5.720542 -0.879296 -1.091546 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652981 3.745243 -0.378274 26 6 0 5.119432 -0.637610 1.247380 27 6 0 3.985962 -0.089402 -0.805816 28 6 0 6.322547 -0.229833 0.699583 29 6 0 5.185195 0.320006 -1.363235 30 6 0 6.361200 0.252941 -0.611903 31 6 0 7.606800 0.676019 -1.183744 32 1 0 -1.543583 -2.021503 1.015012 33 1 0 -0.341147 1.025301 1.121044 34 1 0 -1.805787 0.414217 1.924123 35 1 0 -0.140025 -2.123277 -1.698995 36 1 0 -1.788611 -2.697624 -1.382207 37 1 0 -0.408847 -3.503375 -0.619132 38 1 0 -1.035539 1.201920 -1.363735 39 1 0 -2.814128 0.022700 -2.538476 40 1 0 -5.978576 -1.386717 0.991354 41 1 0 -5.223751 -0.343235 -3.101748 42 1 0 -3.491583 2.291179 2.283634 43 1 0 3.081601 -1.391266 3.199715 44 1 0 -2.680973 4.504532 -1.146545 45 1 0 5.108589 -1.019313 2.261966 46 1 0 3.068370 -0.041363 -1.378750 47 1 0 7.236028 -0.286024 1.280187 48 1 0 5.216751 0.693622 -2.380246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098626 3.575243 6.179236 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122244 4.781453 7 N 5.972408 4.704379 6.520918 2.794751 1.352932 8 N 7.172571 4.918219 6.351552 4.797425 2.187009 9 N 9.349651 12.790720 15.768204 9.512662 11.010170 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691028 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118978 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823436 3.031551 4.304784 16 C 5.218954 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222278 9.962091 4.401701 5.638654 19 C 6.514864 2.335384 2.342224 4.862635 4.488622 20 C 7.391054 4.105140 2.351971 4.136255 4.658704 21 C 5.970957 3.764669 6.074126 4.212976 1.341372 22 C 1.717605 5.978144 10.132127 5.149389 5.873146 23 C 7.476085 3.587680 1.340416 4.990329 4.980385 24 C 3.983940 7.597604 11.121872 5.186149 6.576429 25 C 7.105461 5.327736 6.582118 4.035828 2.089622 26 C 4.709789 8.687748 12.422320 6.556198 7.718360 27 C 4.970125 8.011264 11.059079 4.883562 6.617710 28 C 6.082374 9.956499 13.524233 7.469593 8.721537 29 C 6.287468 9.370220 12.278950 6.048476 7.760969 30 C 6.764312 10.267097 13.463099 7.255034 8.744143 31 C 8.194885 11.660128 14.726884 8.480750 9.978679 32 H 2.772961 2.341068 6.045165 3.301370 4.109911 33 H 3.318802 3.870902 7.431225 2.584765 2.073611 34 H 3.408559 2.281847 6.347067 3.351357 2.059488 35 H 4.370561 4.965087 6.959024 2.509499 5.183329 36 H 4.781767 3.951892 5.468817 3.085939 5.178908 37 H 3.809010 4.631952 7.075532 3.833853 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873602 40 H 6.910529 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460955 42 H 5.864600 3.388148 6.100474 4.883941 2.130337 43 H 2.453821 6.789146 11.090148 6.193771 6.699908 44 H 8.045485 6.330037 7.073703 4.634140 3.130760 45 H 4.441693 8.666967 12.657841 7.060152 7.985123 46 H 4.893056 7.386593 10.135370 3.942144 5.942296 47 H 6.784520 10.817277 14.517731 8.512133 9.637948 48 H 7.108816 9.843582 12.398719 6.192874 8.047547 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630819 12.598805 0.000000 10 C 3.215015 2.983341 4.495784 10.344976 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559848 12 C 3.543472 2.433346 3.607524 10.356038 1.545744 13 C 4.661413 3.415420 4.392583 11.794262 1.534859 14 C 3.023479 5.387401 7.021136 10.088722 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282519 4.641596 12.885326 2.569405 17 C 5.495089 3.710593 4.731089 12.199183 2.548880 18 C 1.379797 5.995188 7.735620 6.861010 4.432523 19 C 6.832973 5.202639 5.187320 14.186493 3.859096 20 C 6.827684 4.728598 5.264736 13.556326 3.840253 21 C 6.021345 2.196512 1.319623 12.187653 3.601379 22 C 2.309339 6.495594 7.940829 7.767782 4.814543 23 C 7.381509 5.363376 5.456899 14.468211 4.325069 24 C 2.456619 6.692316 8.566937 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659582 4.129271 26 C 3.740781 7.885823 9.651139 4.826643 6.826377 27 C 2.828668 6.456262 8.513008 4.829998 5.574935 28 C 4.874029 8.728323 10.560915 3.505542 7.917662 29 C 4.211914 7.456910 9.528398 3.508449 6.863794 30 C 5.066707 8.540232 10.508246 2.591493 7.937991 31 C 6.466827 9.667210 11.640344 1.157089 9.257724 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921896 2.735604 4.161717 9.370462 2.157146 34 H 4.010931 3.305702 3.916771 11.028454 2.189815 35 H 2.789733 5.287379 7.162963 9.298822 2.822641 36 H 4.059118 5.511303 6.980791 11.047457 2.769217 37 H 3.259913 6.392847 7.979889 10.142295 3.499807 38 H 3.770639 1.950289 4.081802 9.653535 1.941776 39 H 5.273537 3.574487 4.984768 11.504371 2.711062 40 H 7.560410 6.030730 5.727848 15.020425 4.719814 41 H 7.576276 5.313141 5.863322 13.978921 4.712511 42 H 6.363926 3.225817 2.147385 12.788548 4.007218 43 H 3.351265 7.356618 8.685041 7.736103 5.834638 44 H 7.100954 2.100451 2.148387 11.829715 4.965672 45 H 4.100867 8.318285 9.928621 5.628260 7.126458 46 H 2.444739 5.689958 7.832315 5.650219 4.780707 47 H 5.840293 9.688338 11.446273 3.484483 8.901477 48 H 4.840819 7.570408 9.703655 3.489457 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422624 5.905070 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733287 4.804582 2.435015 4.684622 6.165403 21 C 4.900759 2.535537 3.615904 6.121883 5.427470 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191193 6.517449 24 C 4.939408 5.530791 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166610 6.682086 8.333411 6.593449 4.727562 27 C 5.211158 5.747891 7.034562 5.380239 4.114444 28 C 7.354623 7.797364 9.430516 7.667563 5.972632 29 C 6.571055 7.010599 8.300528 6.648679 5.498391 30 C 7.532646 7.944714 9.420312 7.695676 6.299093 31 C 8.911415 9.267247 10.721584 9.006370 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162071 4.168414 3.552925 1.089489 2.739092 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755747 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642334 6.450192 41 H 5.617355 5.715877 3.420722 5.387356 7.026750 42 H 5.086879 2.874595 3.923985 6.397659 5.602758 43 H 4.950645 5.457029 7.195033 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353410 6.877747 8.607183 6.892706 4.856999 46 H 4.553377 5.128143 6.179809 4.627223 3.701627 47 H 8.295338 8.709874 10.418295 8.638868 6.870419 48 H 7.031987 7.427474 8.542421 6.982335 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729301 4.310798 6.798865 4.487942 4.987977 22 C 6.646707 7.297452 1.365057 7.992972 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798466 1.474481 9.249584 9.165305 25 C 4.861953 4.345265 7.250921 5.529778 5.066681 26 C 9.112481 9.156481 2.509589 10.475902 10.518601 27 C 8.083729 7.567625 2.480818 9.389355 8.941245 28 C 10.302025 10.145720 3.778048 11.659429 11.522392 29 C 9.400981 8.732640 3.759061 10.690195 10.097033 30 C 10.435954 9.960618 4.269542 11.761414 11.335893 31 C 11.783963 11.180482 5.703928 13.095585 12.546958 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128556 4.489985 3.600774 5.458343 5.742156 34 H 2.888382 4.132012 4.740899 4.163709 5.122268 35 H 4.573337 3.848957 4.086574 5.597082 5.005705 36 H 3.398192 2.998779 5.344250 4.179512 3.846821 37 H 4.559790 4.625170 4.298081 5.519354 5.571655 38 H 4.022770 2.918533 4.926472 5.081355 4.236778 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660736 4.801618 7.060733 4.346282 5.358934 43 H 7.565807 8.337008 2.207954 8.900170 9.581538 44 H 5.748220 4.895787 7.966435 6.310732 5.522876 45 H 9.241560 9.551485 2.739009 10.604804 10.885632 46 H 7.313451 6.601681 2.664370 8.576637 7.966109 47 H 11.237180 11.178211 4.653450 12.602203 12.552811 48 H 9.734367 8.808978 4.626269 10.970967 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868489 0.000000 23 C 5.043306 8.835298 0.000000 24 C 7.775665 2.538228 9.791868 0.000000 25 C 2.087989 7.680932 5.595091 7.925376 0.000000 26 C 8.844681 3.029943 11.092070 1.398755 9.069870 27 C 7.889252 3.766728 9.742782 1.398227 7.678728 28 C 9.864763 4.410949 12.192865 2.419302 9.875379 29 C 9.015260 4.948615 10.974846 2.418631 8.610424 30 C 9.945677 5.212614 12.144155 2.795255 9.669861 31 C 11.167820 6.623556 13.418106 4.229659 10.739275 32 H 4.940911 4.218814 4.815518 5.690457 6.035509 33 H 3.203848 3.832665 6.120534 4.605626 3.871772 34 H 2.648081 4.578732 5.108106 5.994941 4.136968 35 H 6.393206 4.854220 5.749666 4.886784 6.519108 36 H 6.153588 5.777891 4.341760 6.391555 6.577655 37 H 7.003248 4.628223 5.943321 5.360817 7.591877 38 H 3.702625 5.675477 5.133693 5.598719 3.171079 39 H 4.708112 7.286804 3.369636 7.427936 4.306944 40 H 4.986895 8.486819 2.159289 9.959133 6.266776 41 H 5.781236 9.433179 2.138943 9.846519 5.544530 42 H 1.080659 6.923242 5.139261 8.155113 3.146953 43 H 7.607687 1.079181 9.805853 2.942459 8.489473 44 H 3.132014 8.509062 6.182848 8.500622 1.080530 45 H 9.029438 2.734905 11.337359 2.159061 9.482290 46 H 7.255440 4.024911 8.833436 2.140989 6.933483 47 H 10.735267 5.073701 13.185212 3.402323 10.807132 48 H 9.313764 5.888653 11.124711 3.401640 8.674847 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511004 8.384840 33 H 5.709567 4.866130 6.793954 6.099962 6.965709 34 H 7.037256 6.422660 8.245248 7.725893 8.553193 35 H 6.208882 4.685957 7.148647 5.868589 7.006719 36 H 7.673294 6.362448 8.730105 7.598712 8.701645 37 H 6.500641 5.568161 7.600444 6.816541 7.742319 38 H 6.934367 5.214811 7.774871 6.282937 7.495168 39 H 8.815332 7.018255 9.696785 8.090658 9.378237 40 H 11.126208 10.208079 12.358849 11.536325 12.551055 41 H 11.224215 9.494975 12.156479 10.573953 11.864478 42 H 9.154300 8.433597 10.255822 9.616219 10.469761 43 H 2.921022 4.307784 4.254800 5.307926 5.290333 44 H 9.644626 8.103601 10.338558 8.912566 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282748 3.277210 0.000000 34 H 9.915855 2.613038 1.778631 0.000000 35 H 8.253172 3.057151 4.231621 4.726587 0.000000 36 H 9.984719 2.502766 4.713978 4.540448 1.774279 37 H 9.057413 2.480725 4.851979 4.875153 1.772862 38 H 8.660196 4.038193 2.586020 3.467530 3.459954 39 H 10.528906 4.291891 4.529121 4.591822 3.529981 40 H 13.912167 4.480255 6.133128 4.639568 6.470640 41 H 13.013096 5.771303 6.598840 6.124997 5.566016 42 H 11.739062 4.899320 3.588776 2.548361 6.825079 43 H 6.630673 5.153877 4.677164 5.364090 5.908645 44 H 10.977121 6.968151 4.766739 5.188991 7.119654 45 H 4.581281 6.841832 5.931422 7.069493 6.667526 46 H 4.598915 5.560679 4.360223 5.905415 3.838062 47 H 2.670947 8.953423 7.691455 9.091722 8.164386 48 H 2.672875 8.037524 6.577178 8.241462 6.090490 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128707 4.680006 2.435971 0.000000 40 H 4.990799 6.172179 6.056493 4.945695 0.000000 41 H 4.505570 6.271616 4.790545 2.501493 4.290932 42 H 6.420799 7.176780 4.530115 5.371936 4.624072 43 H 6.813189 5.588186 6.670871 8.347799 9.325432 44 H 7.261054 8.340701 3.696197 4.694893 7.081781 45 H 7.979228 6.701745 7.471940 9.321989 11.165781 46 H 5.535883 4.965237 4.288128 5.996069 9.448524 47 H 9.713304 8.508988 8.810398 10.755609 13.263511 48 H 7.846766 7.236274 6.354746 8.060409 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240423 0.000000 43 H 10.477866 7.589885 0.000000 44 H 5.812863 4.161989 9.319746 0.000000 45 H 11.661207 9.215356 2.264156 10.139433 0.000000 46 H 8.474616 7.866816 4.773338 7.333078 4.286455 47 H 13.207980 11.078381 4.708016 11.277649 2.455118 48 H 10.516640 10.006951 6.327843 8.855457 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992258373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1277 581. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 -0.000000917 -0.000000689 2 9 0.000000072 -0.000000846 -0.000000180 3 9 -0.000000009 0.000000155 -0.000000133 4 8 -0.000000080 0.000000482 0.000000177 5 7 -0.000000026 -0.000000322 0.000000880 6 7 0.000000038 -0.000000154 -0.000000438 7 7 0.000000062 0.000000273 0.000001491 8 7 -0.000000291 -0.000000461 0.000001569 9 7 -0.000000130 0.000000962 -0.000000012 10 6 -0.000000010 -0.000000021 0.000000066 11 6 0.000000110 -0.000000144 -0.000000529 12 6 -0.000000013 -0.000000408 0.000000409 13 6 -0.000000000 0.000000059 -0.000000026 14 6 0.000000061 0.000000314 -0.000000913 15 6 0.000000055 -0.000000257 -0.000000506 16 6 0.000000095 -0.000000360 -0.000000144 17 6 -0.000000067 0.000000549 0.000000111 18 6 0.000000156 -0.000000298 -0.000000445 19 6 0.000000008 -0.000000359 -0.000000189 20 6 -0.000000056 0.000000566 0.000000061 21 6 -0.000000131 -0.000000863 0.000001088 22 6 0.000000163 -0.000000764 -0.000000608 23 6 0.000000022 0.000000158 0.000000001 24 6 0.000000030 -0.000000008 -0.000000368 25 6 -0.000000188 -0.000000052 0.000001524 26 6 0.000000091 -0.000000333 -0.000000492 27 6 -0.000000047 0.000000614 -0.000000109 28 6 0.000000048 -0.000000069 -0.000000418 29 6 -0.000000080 0.000000826 -0.000000014 30 6 -0.000000024 0.000000525 -0.000000154 31 6 -0.000000113 0.000000835 0.000000012 32 1 0.000000153 -0.000000471 -0.000000678 33 1 -0.000000019 -0.000000454 0.000000459 34 1 0.000000064 -0.000000838 0.000000262 35 1 0.000000012 0.000000649 -0.000000788 36 1 0.000000057 0.000000438 -0.000000929 37 1 0.000000140 0.000000212 -0.000001308 38 1 -0.000000105 0.000000466 0.000000552 39 1 -0.000000108 0.000000866 0.000000179 40 1 0.000000108 -0.000000678 -0.000000241 41 1 -0.000000115 0.000000951 0.000000130 42 1 -0.000000063 -0.000001074 0.000001072 43 1 0.000000213 -0.000001091 -0.000000637 44 1 -0.000000266 0.000000344 0.000001914 45 1 0.000000154 -0.000000695 -0.000000581 46 1 -0.000000074 0.000000719 -0.000000102 47 1 0.000000073 -0.000000218 -0.000000412 48 1 -0.000000152 0.000001191 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000713 RMS 0.000000172 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 42 72 DE= -3.23D-11 DEPred=-9.74D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 9.83D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00001 0.00158 0.00332 0.00439 0.00561 Eigenvalues --- 0.00953 0.01044 0.01133 0.01508 0.01697 Eigenvalues --- 0.01828 0.01880 0.02003 0.02111 0.02123 Eigenvalues --- 0.02173 0.02186 0.02194 0.02217 0.02224 Eigenvalues --- 0.02231 0.02237 0.02247 0.02270 0.02286 Eigenvalues --- 0.02303 0.02315 0.02338 0.02399 0.02512 Eigenvalues --- 0.02557 0.02590 0.02937 0.03894 0.04755 Eigenvalues --- 0.04825 0.05375 0.05498 0.05607 0.05686 Eigenvalues --- 0.05895 0.06109 0.06360 0.06541 0.07286 Eigenvalues --- 0.07629 0.08471 0.08581 0.09391 0.12238 Eigenvalues --- 0.13908 0.14995 0.15392 0.15921 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16015 Eigenvalues --- 0.16045 0.16068 0.16124 0.16780 0.17087 Eigenvalues --- 0.18317 0.19105 0.20826 0.22036 0.22316 Eigenvalues --- 0.22803 0.23008 0.23423 0.24047 0.24240 Eigenvalues --- 0.24470 0.24712 0.24875 0.25017 0.25184 Eigenvalues --- 0.25594 0.25942 0.26334 0.26974 0.27648 Eigenvalues --- 0.28191 0.28765 0.29511 0.30591 0.31496 Eigenvalues --- 0.32233 0.32846 0.33854 0.34572 0.34647 Eigenvalues --- 0.34754 0.34817 0.34914 0.35198 0.35282 Eigenvalues --- 0.35511 0.35523 0.35586 0.35633 0.35684 Eigenvalues --- 0.35727 0.35786 0.35879 0.36002 0.36163 Eigenvalues --- 0.36489 0.40676 0.42395 0.42643 0.43238 Eigenvalues --- 0.43392 0.44402 0.45186 0.46238 0.46522 Eigenvalues --- 0.46785 0.47147 0.47751 0.48102 0.48122 Eigenvalues --- 0.48771 0.49538 0.50383 0.50983 0.52338 Eigenvalues --- 0.52919 0.53353 0.55105 0.56508 0.61565 Eigenvalues --- 0.63820 0.66749 1.29941 Eigenvalue 1 is 1.14D-05 Eigenvector: D14 D15 D13 D18 D6 1 -0.36871 -0.35866 -0.31294 0.21249 -0.21111 D5 D19 D7 D49 D51 1 -0.19616 0.19121 -0.17603 0.15211 0.14911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.65771967D-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: 0.42567 0.57433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 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-0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00001 0.00001 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.290756D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739671 -1.759748 2.566660 2 9 0 -3.543463 -1.055041 1.754629 3 9 0 -7.013385 -1.082249 -1.381471 4 8 0 -0.862320 0.244529 -1.287175 5 7 0 -2.099050 2.037830 0.691542 6 7 0 1.536906 -1.035398 0.247050 7 7 0 -1.809550 2.731407 -0.433431 8 7 0 -3.459925 3.749775 0.708035 9 7 0 8.612188 1.017345 -1.643717 10 6 0 -1.548990 -0.227355 -0.153765 11 6 0 -0.892894 -1.582408 0.254269 12 6 0 -1.400903 0.801086 0.990660 13 6 0 -3.031313 -0.457710 -0.478492 14 6 0 -0.803445 -2.536912 -0.940222 15 6 0 0.470517 -1.411095 0.874467 16 6 0 -3.957859 -0.859290 0.478575 17 6 0 -3.517272 -0.278484 -1.772418 18 6 0 2.641106 -0.991993 1.073307 19 6 0 -5.295854 -1.076215 0.211030 20 6 0 -4.853191 -0.484043 -2.093845 21 6 0 -3.086889 2.660059 1.352060 22 6 0 2.395877 -1.350549 2.367402 23 6 0 -5.720523 -0.879290 -1.091591 24 6 0 3.935191 -0.570502 0.506045 25 6 0 -2.653014 3.745252 -0.378203 26 6 0 5.119424 -0.637489 1.247409 27 6 0 3.985989 -0.089534 -0.805872 28 6 0 6.322540 -0.229734 0.699599 29 6 0 5.185223 0.319851 -1.363305 30 6 0 6.361211 0.252902 -0.611938 31 6 0 7.606814 0.675955 -1.183794 32 1 0 -1.543575 -2.021491 1.015019 33 1 0 -0.341169 1.025310 1.121098 34 1 0 -1.805811 0.414201 1.924154 35 1 0 -0.140028 -2.123241 -1.698996 36 1 0 -1.788608 -2.697601 -1.382202 37 1 0 -0.408834 -3.503348 -0.619140 38 1 0 -1.035527 1.201966 -1.363680 39 1 0 -2.814097 0.022755 -2.538466 40 1 0 -5.978583 -1.386748 0.991296 41 1 0 -5.223709 -0.343190 -3.101777 42 1 0 -3.491682 2.291100 2.283637 43 1 0 3.081616 -1.391280 3.199709 44 1 0 -2.680995 4.504560 -1.146455 45 1 0 5.108568 -1.019075 2.262040 46 1 0 3.068409 -0.041582 -1.378833 47 1 0 7.236008 -0.285831 1.280233 48 1 0 5.216793 0.693361 -2.380355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416021 0.000000 3 F 8.726776 4.677202 0.000000 4 O 4.629854 4.257932 6.293237 0.000000 5 N 5.098628 3.575238 6.179236 2.942915 0.000000 6 N 2.557510 5.299371 8.704122 3.122234 4.781472 7 N 5.972399 4.704386 6.520939 2.794760 1.352932 8 N 7.172583 4.918190 6.351501 4.797412 2.187009 9 N 9.349655 12.790754 15.768183 9.512659 11.010243 10 C 3.871294 2.881832 5.665484 1.406701 2.479550 11 C 2.836172 3.091070 6.355015 2.390540 3.840852 12 C 3.691030 2.935885 6.377610 2.405900 1.451350 13 C 5.018822 2.367685 4.130656 2.419016 2.909607 14 C 3.909400 4.118964 6.393285 2.803615 5.026879 15 C 1.748577 4.124742 7.823438 3.031541 4.304790 16 C 5.218976 1.355860 3.584093 3.730770 3.448742 17 C 6.256461 3.611618 3.608557 2.749140 3.667119 18 C 2.536731 6.222304 9.962092 4.401688 5.638675 19 C 6.514888 2.335384 2.342223 4.862633 4.488620 20 C 7.391065 4.105141 2.351971 4.136252 4.658703 21 C 5.970973 3.764637 6.074079 4.212963 1.341372 22 C 1.717605 5.978175 10.132139 5.149374 5.873158 23 C 7.476103 3.587681 1.340415 4.990327 4.980383 24 C 3.983941 7.597631 11.121866 5.186138 6.576463 25 C 7.105460 5.327728 6.582108 4.035824 2.089622 26 C 4.709790 8.687763 12.422313 6.556168 7.718335 27 C 4.970128 8.011306 11.059070 4.883580 6.617827 28 C 6.082375 9.956517 13.524220 7.469566 8.721531 29 C 6.287471 9.370262 12.278935 6.048492 7.761088 30 C 6.764315 10.267128 13.463084 7.255028 8.744201 31 C 8.194888 11.660161 14.726865 8.480746 9.978747 32 H 2.772961 2.341069 6.045176 3.301371 4.109900 33 H 3.318797 3.870905 7.431226 2.584763 2.073611 34 H 3.408570 2.281851 6.347074 3.351357 2.059488 35 H 4.370563 4.965073 6.958989 2.509509 5.183334 36 H 4.781765 3.951864 5.468789 3.085963 5.178908 37 H 3.809006 4.631942 7.075518 3.833862 5.939643 38 H 5.231697 4.594308 6.399432 0.975981 2.460424 39 H 6.470618 4.486010 4.493739 2.329022 3.873599 40 H 6.910560 2.573425 2.606446 5.833407 5.183469 41 H 8.348636 5.187932 2.590097 4.760242 5.460954 42 H 5.864625 3.388094 6.100400 4.883922 2.130337 43 H 2.453819 6.789182 11.090165 6.193758 6.699925 44 H 8.045480 6.330032 7.073703 4.634139 3.130760 45 H 4.441694 8.666972 12.657840 7.060109 7.985042 46 H 4.893059 7.386646 10.135362 3.942194 5.942478 47 H 6.784520 10.817288 14.517718 8.512096 9.637908 48 H 7.108820 9.843632 12.398702 6.192908 8.047715 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933881 2.250279 0.000000 9 N 7.605812 10.630871 12.598922 0.000000 10 C 3.215018 2.983350 4.495768 10.344988 0.000000 11 C 2.490622 4.463428 5.935295 10.035320 1.559847 12 C 3.543493 2.433345 3.607523 10.356095 1.545745 13 C 4.661411 3.415436 4.392549 11.794264 1.534859 14 C 3.023476 5.387418 7.021116 10.088697 2.551158 15 C 1.293053 4.906080 6.489272 8.861455 2.556739 16 C 5.502459 4.282533 4.641559 12.885339 2.569405 17 C 5.495078 3.710613 4.731047 12.199162 2.548879 18 C 1.379798 5.995190 7.735656 6.861012 4.432526 19 C 6.832976 5.202656 5.187275 14.186497 3.859096 20 C 6.827673 4.728620 5.264687 13.556298 3.840253 21 C 6.021373 2.196512 1.319623 12.187765 3.601361 22 C 2.309338 6.495586 7.940858 7.767787 4.814543 23 C 7.381505 5.363397 5.456849 14.468196 4.325070 24 C 2.456619 6.692329 8.566991 5.386747 5.534378 25 C 6.387564 1.319986 1.353158 11.659665 4.129267 26 C 3.740787 7.885769 9.651126 4.826644 6.826364 27 C 2.828659 6.456368 8.513157 4.829998 5.574965 28 C 4.874032 8.728287 10.560927 3.505542 7.917653 29 C 4.211907 7.457018 9.528558 3.508450 6.863822 30 C 5.066705 8.540269 10.508338 2.591493 7.938001 31 C 6.466825 9.667256 11.640451 1.157089 9.257736 32 H 3.324383 4.975820 6.088855 10.928995 2.141264 33 H 2.921924 2.735593 4.161727 9.370532 2.157146 34 H 4.010956 3.305702 3.916771 11.028517 2.189816 35 H 2.789732 5.287397 7.162949 9.298797 2.822641 36 H 4.059117 5.511328 6.980763 11.047433 2.769222 37 H 3.259903 6.392860 7.979871 10.142252 3.499808 38 H 3.770631 1.950299 4.081793 9.653545 1.941776 39 H 5.273520 3.574505 4.984731 11.504337 2.711061 40 H 7.560418 6.030745 5.727805 15.020438 4.719814 41 H 7.576259 5.313163 5.863272 13.978878 4.712510 42 H 6.363959 3.225817 2.147386 12.788676 4.007192 43 H 3.351265 7.356613 8.685082 7.736115 5.834640 44 H 7.100964 2.100451 2.148387 11.829790 4.965671 45 H 4.100881 8.318175 9.928542 5.628259 7.126431 46 H 2.444723 5.690144 7.832532 5.650219 4.780762 47 H 5.840298 9.688265 11.446244 3.484483 8.901459 48 H 4.840809 7.570577 9.703878 3.489457 7.182008 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902241 3.082153 0.000000 15 C 1.507608 2.899906 3.873274 2.486673 0.000000 16 C 3.157091 3.091456 1.391306 3.844181 4.480149 17 C 3.563010 3.644048 1.393744 3.627382 4.918462 18 C 3.675400 4.422646 5.905072 4.278552 2.219603 19 C 4.432173 4.393486 2.446658 4.862176 5.814063 20 C 4.733286 4.804583 2.435015 4.684609 6.165401 21 C 4.900744 2.535536 3.615867 6.121861 5.427479 22 C 3.916006 4.576078 6.192791 4.752209 2.437115 23 C 5.060803 5.081196 2.790246 5.191174 6.517452 24 C 4.939407 5.530823 7.036633 5.330396 3.584173 25 C 5.646415 3.479897 4.221144 6.572850 6.157397 26 C 6.166617 6.682071 8.333400 6.593475 4.727567 27 C 5.211149 5.747985 7.034576 5.380185 4.114439 28 C 7.354627 7.797363 9.430506 7.667578 5.972635 29 C 6.571046 7.010691 8.300540 6.648627 5.498386 30 C 7.532643 7.944762 9.420312 7.695657 6.299092 31 C 8.911411 9.267301 10.721585 9.006348 7.714852 32 H 1.093124 2.826285 2.624757 2.153234 2.109243 33 H 2.802853 1.091021 3.463367 4.141517 2.579870 34 H 2.758329 1.088596 2.834570 4.233019 3.100841 35 H 2.162071 4.168422 3.552908 1.089489 2.739093 36 H 2.173476 4.245185 2.716269 1.091656 3.442572 37 H 2.164986 4.701468 4.021577 1.092157 2.716918 38 H 3.223482 2.416013 2.742488 3.769932 3.755736 39 H 3.750592 3.880418 2.126388 3.626155 4.949013 40 H 5.142541 5.073635 3.421957 5.642312 6.450204 41 H 5.617354 5.715877 3.420722 5.387343 7.026745 42 H 5.086855 2.874594 3.923933 6.397623 5.602769 43 H 4.950644 5.457045 7.195041 5.791822 3.496424 44 H 6.496962 4.463365 5.019265 7.290409 7.000795 45 H 6.353427 6.877689 8.607166 6.892765 4.857011 46 H 4.553360 5.128288 6.179837 4.627127 3.701617 47 H 8.295345 8.709849 10.418279 8.638900 6.870424 48 H 7.031972 7.427600 8.542441 6.982257 6.127784 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627039 6.821500 0.000000 19 C 1.381618 2.780970 7.984106 0.000000 20 C 2.749505 1.389334 8.151892 2.420551 0.000000 21 C 3.729260 4.310758 6.798906 4.487897 4.987932 22 C 6.646725 7.297449 1.365057 7.992992 8.555848 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898378 7.798453 1.474481 9.249592 9.165291 25 C 4.861943 4.345254 7.250936 5.529768 5.066670 26 C 9.112484 9.156460 2.509590 10.475904 10.518582 27 C 8.083752 7.567618 2.480818 9.389368 8.941231 28 C 10.302029 10.145696 3.778049 11.659430 11.522368 29 C 9.401002 8.732629 3.759062 10.690206 10.097014 30 C 10.435967 9.960598 4.269543 11.761420 11.335870 31 C 11.783976 11.180461 5.703929 13.095589 12.546932 32 H 2.732627 3.834495 4.309852 3.952156 4.793990 33 H 4.128559 4.489983 3.600800 5.458345 5.742155 34 H 2.888388 4.132016 4.740927 4.163716 5.122273 35 H 4.573316 3.848934 4.086574 5.597053 5.005675 36 H 3.398166 2.998779 5.344248 4.179480 3.846810 37 H 4.559780 4.625168 4.298071 5.519340 5.571648 38 H 4.022772 2.918537 4.926458 5.081358 4.236782 39 H 3.344957 1.082604 6.620714 3.863494 2.147658 40 H 2.150447 3.863213 8.629113 1.082296 3.405801 41 H 3.832448 2.164095 8.927910 3.393704 1.083075 42 H 3.660672 4.801562 7.060785 4.346209 5.358868 43 H 7.565830 8.337007 2.207955 8.900195 9.581542 44 H 5.748217 4.895784 7.966443 6.310729 5.522874 45 H 9.241557 9.551463 2.739012 10.604805 10.885616 46 H 7.313484 6.601684 2.664368 8.576656 7.966100 47 H 11.237178 11.178182 4.653451 12.602200 12.552785 48 H 9.734395 8.808971 4.626269 10.970981 10.142630 21 22 23 24 25 21 C 0.000000 22 C 6.868524 0.000000 23 C 5.043259 8.835308 0.000000 24 C 7.775724 2.538229 9.791864 0.000000 25 C 2.087989 7.680939 5.595081 7.925407 0.000000 26 C 8.844679 3.029941 11.092062 1.398755 9.069830 27 C 7.889395 3.766734 9.742779 1.398227 7.678857 28 C 9.864784 4.410949 12.192853 2.419302 9.875360 29 C 9.015411 4.948622 10.974838 2.418632 8.610561 30 C 9.945768 5.212619 12.144144 2.795256 9.669922 31 C 11.167923 6.623561 13.418093 4.229660 10.739349 32 H 4.940884 4.218814 4.815530 5.690457 6.035499 33 H 3.203862 3.832675 6.120535 4.605666 3.871772 34 H 2.648081 4.578754 5.108112 5.994979 4.136968 35 H 6.393192 4.854221 5.749634 4.886779 6.519111 36 H 6.153556 5.777889 4.341736 6.391549 6.577657 37 H 7.003227 4.628216 5.943309 5.360800 7.591876 38 H 3.702616 5.675459 5.133697 5.598710 3.171078 39 H 4.708077 7.286792 3.369636 7.427913 4.306933 40 H 4.986852 8.486846 2.159289 9.959148 6.266766 41 H 5.781191 9.433174 2.138943 9.846496 5.544519 42 H 1.080659 6.923292 5.139189 8.155185 3.146953 43 H 7.607734 1.079181 9.805868 2.942463 8.489487 44 H 3.132014 8.509062 6.182846 8.500644 1.080530 45 H 9.029375 2.734898 11.337354 2.159063 9.482186 46 H 7.255642 4.024919 8.833436 2.140989 6.933690 47 H 10.735252 5.073699 13.185198 3.402323 10.807071 48 H 9.313966 5.888661 11.124704 3.401641 8.675051 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809187 6.133856 8.073763 7.510994 8.384838 33 H 5.709547 4.866250 6.793954 6.100077 6.965768 34 H 7.037252 6.422752 8.245258 7.725985 8.553247 35 H 6.208913 4.685899 7.148665 5.868533 7.006701 36 H 7.673319 6.362401 8.730120 7.598664 8.701628 37 H 6.500676 5.568076 7.600462 6.816459 7.742285 38 H 6.934321 5.214859 7.774834 6.282982 7.495171 39 H 8.815301 7.018238 9.696750 8.090636 9.378207 40 H 11.126218 10.208099 12.358859 11.536342 12.551069 41 H 11.224189 9.494949 12.156447 10.573919 11.864443 42 H 9.154319 8.433745 10.255864 9.616376 10.469867 43 H 2.921016 4.307797 4.254800 5.307940 5.290343 44 H 9.644574 8.103727 10.338526 8.912699 10.006189 45 H 1.084067 3.396515 2.130261 3.865453 3.383310 46 H 3.385102 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789822 0.000000 33 H 8.282814 3.277199 0.000000 34 H 9.915914 2.613023 1.778631 0.000000 35 H 8.253150 3.057151 4.231638 4.726590 0.000000 36 H 9.984698 2.502765 4.713985 4.540440 1.774279 37 H 9.057374 2.480728 4.851984 4.875148 1.772862 38 H 8.660203 4.038192 2.586013 3.467529 3.459965 39 H 10.528874 4.291902 4.529117 4.591824 3.529965 40 H 13.912180 4.480263 6.133132 4.639576 6.470612 41 H 13.013056 5.771316 6.598838 6.125002 5.565985 42 H 11.739182 4.899281 3.588796 2.548360 6.825053 43 H 6.630684 5.153876 4.677177 5.364116 5.908643 44 H 10.977187 6.968145 4.766736 5.188991 7.119661 45 H 4.581280 6.841850 5.931348 7.069447 6.667589 46 H 4.598915 5.560662 4.360406 5.905547 3.837952 47 H 2.670947 8.953431 7.691425 9.091708 8.164422 48 H 2.672875 8.037510 6.577333 8.241583 6.090404 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971661 4.804899 0.000000 39 H 3.128724 4.680011 2.435974 0.000000 40 H 4.990763 6.172163 6.056496 4.945695 0.000000 41 H 4.505564 6.271610 4.790548 2.501492 4.290932 42 H 6.420745 7.176746 4.530102 5.371888 4.624000 43 H 6.813184 5.588174 6.670856 8.347789 9.325466 44 H 7.261065 8.340705 3.696198 4.694890 7.081778 45 H 7.979285 6.701831 7.471866 9.321957 11.165791 46 H 5.535798 4.965096 4.288232 5.996062 9.448547 47 H 9.713336 8.509033 8.810341 10.755570 13.263518 48 H 7.846692 7.236154 6.354826 8.060391 11.875661 41 42 43 44 45 41 H 0.000000 42 H 6.240359 0.000000 43 H 10.477864 7.589951 0.000000 44 H 5.812861 4.161989 9.319752 0.000000 45 H 11.661188 9.215315 2.264132 10.139314 0.000000 46 H 8.474593 7.867013 4.773354 7.333285 4.286455 47 H 13.207946 11.078390 4.708012 11.277571 2.455116 48 H 10.516604 10.007154 6.327861 8.855666 4.949342 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629329 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2985810161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000004 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2533 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000000468 -0.000000664 2 9 0.000000023 -0.000000809 -0.000000351 3 9 -0.000000329 0.000000181 -0.000000153 4 8 0.000000036 0.000000387 -0.000000063 5 7 -0.000000327 -0.000000097 0.000001019 6 7 0.000000100 -0.000000035 -0.000000459 7 7 -0.000000261 -0.000000183 0.000000698 8 7 -0.000000178 -0.000000357 0.000001669 9 7 -0.000000034 0.000001116 0.000000025 10 6 -0.000000025 -0.000000243 0.000000379 11 6 0.000000046 -0.000000204 -0.000000606 12 6 0.000000120 -0.000000506 0.000000378 13 6 -0.000000232 0.000000151 -0.000000208 14 6 0.000000034 0.000000370 -0.000001017 15 6 0.000000232 -0.000000568 -0.000000519 16 6 0.000000325 -0.000000439 0.000000110 17 6 -0.000000069 0.000000561 0.000000128 18 6 -0.000000139 -0.000000127 -0.000000463 19 6 -0.000000154 -0.000000321 -0.000000216 20 6 -0.000000160 0.000000570 0.000000064 21 6 0.000000255 -0.000000954 0.000001294 22 6 0.000000365 -0.000001155 -0.000000441 23 6 0.000000449 0.000000206 0.000000044 24 6 0.000000050 -0.000000021 -0.000000402 25 6 -0.000000046 0.000000069 0.000001879 26 6 0.000000231 -0.000000289 -0.000000371 27 6 -0.000000134 0.000000570 -0.000000279 28 6 0.000000079 0.000000064 -0.000000438 29 6 0.000000116 0.000000777 0.000000082 30 6 0.000000103 0.000000566 -0.000000178 31 6 -0.000000411 0.000000647 0.000000091 32 1 0.000000141 -0.000000530 -0.000000790 33 1 -0.000000074 -0.000000340 0.000000529 34 1 0.000000021 -0.000000924 0.000000260 35 1 0.000000034 0.000000671 -0.000000764 36 1 0.000000078 0.000000471 -0.000000888 37 1 0.000000123 0.000000265 -0.000001298 38 1 -0.000000027 0.000000559 0.000000583 39 1 -0.000000100 0.000000758 0.000000213 40 1 0.000000157 -0.000000682 -0.000000197 41 1 -0.000000151 0.000000951 0.000000151 42 1 -0.000000107 -0.000000905 0.000001056 43 1 0.000000208 -0.000001064 -0.000000692 44 1 -0.000000281 0.000000300 0.000001880 45 1 0.000000108 -0.000000710 -0.000000695 46 1 -0.000000064 0.000000718 -0.000000069 47 1 0.000000049 -0.000000194 -0.000000421 48 1 -0.000000189 0.000001199 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000543 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 0.000000101 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 42 73 DE= 7.41D-11 DEPred=-1.29D-10 R=-5.74D-01 Trust test=-5.74D-01 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00001 0.00294 0.00322 0.00428 0.00550 Eigenvalues --- 0.00972 0.01015 0.01210 0.01493 0.01682 Eigenvalues --- 0.01853 0.01938 0.02010 0.02113 0.02127 Eigenvalues --- 0.02170 0.02189 0.02196 0.02215 0.02233 Eigenvalues --- 0.02234 0.02239 0.02256 0.02270 0.02295 Eigenvalues --- 0.02301 0.02315 0.02351 0.02380 0.02476 Eigenvalues --- 0.02557 0.02853 0.02936 0.03903 0.04376 Eigenvalues --- 0.04919 0.04974 0.05420 0.05503 0.05610 Eigenvalues --- 0.05716 0.05912 0.06071 0.06533 0.06601 Eigenvalues --- 0.07443 0.08349 0.08444 0.09400 0.12355 Eigenvalues --- 0.14157 0.14690 0.15436 0.15945 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16015 Eigenvalues --- 0.16041 0.16093 0.16124 0.16777 0.17102 Eigenvalues --- 0.18159 0.19247 0.20686 0.22025 0.22268 Eigenvalues --- 0.22822 0.22968 0.23212 0.24110 0.24134 Eigenvalues --- 0.24343 0.24725 0.24870 0.25012 0.25082 Eigenvalues --- 0.25412 0.25795 0.26359 0.26871 0.27461 Eigenvalues --- 0.28068 0.28806 0.29375 0.30025 0.31448 Eigenvalues --- 0.32283 0.32768 0.33780 0.34566 0.34648 Eigenvalues --- 0.34756 0.34848 0.34940 0.35136 0.35245 Eigenvalues --- 0.35509 0.35524 0.35577 0.35633 0.35686 Eigenvalues --- 0.35734 0.35787 0.35881 0.35999 0.36159 Eigenvalues --- 0.36480 0.40731 0.42275 0.42528 0.42850 Eigenvalues --- 0.43336 0.44200 0.45241 0.46303 0.46465 Eigenvalues --- 0.46784 0.47160 0.47765 0.48113 0.48173 Eigenvalues --- 0.48664 0.49496 0.50230 0.50895 0.52449 Eigenvalues --- 0.52957 0.53397 0.55186 0.56512 0.61527 Eigenvalues --- 0.64262 0.66755 1.30172 Eigenvalue 1 is 6.67D-06 Eigenvector: D92 D91 D90 D89 D6 1 -0.48071 -0.47117 -0.44247 -0.43294 0.12696 D5 D7 D51 D49 D10 1 0.12186 0.11111 -0.07588 -0.07429 -0.07144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.29155926D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00156303 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00006 0.00006 3.30439 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00002 0.00002 2.56223 R4 2.53302 0.00000 0.00000 -0.00006 -0.00006 2.53295 R5 2.65828 0.00000 0.00000 -0.00008 -0.00008 2.65820 R6 1.84434 0.00000 0.00000 -0.00001 -0.00001 1.84432 R7 2.55667 0.00000 0.00000 -0.00004 -0.00004 2.55663 R8 2.74265 0.00000 0.00000 -0.00002 -0.00002 2.74264 R9 2.53483 -0.00000 0.00000 0.00004 0.00004 2.53486 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44351 R11 2.60744 0.00000 0.00000 0.00001 0.00001 2.60745 R12 2.49441 -0.00000 0.00000 -0.00001 -0.00001 2.49440 R13 2.49373 0.00000 0.00000 -0.00002 -0.00002 2.49371 R14 2.55710 -0.00000 0.00000 0.00003 0.00003 2.55712 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18659 R16 2.94768 -0.00000 0.00000 0.00004 0.00004 2.94773 R17 2.92103 -0.00000 0.00000 0.00003 0.00003 2.92106 R18 2.90046 0.00000 0.00000 -0.00003 -0.00003 2.90044 R19 2.89436 -0.00000 0.00000 -0.00003 -0.00003 2.89433 R20 2.84897 0.00000 0.00000 -0.00001 -0.00001 2.84895 R21 2.06571 -0.00000 0.00000 0.00002 0.00002 2.06572 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00002 -0.00002 2.05713 R24 2.62919 0.00000 0.00000 -0.00002 -0.00002 2.62916 R25 2.63379 -0.00000 0.00000 0.00001 0.00001 2.63380 R26 2.05884 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06294 R28 2.06388 -0.00000 0.00000 0.00001 0.00001 2.06389 R29 2.61088 0.00000 0.00000 -0.00001 -0.00001 2.61087 R30 2.62546 0.00000 0.00000 -0.00001 -0.00001 2.62545 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04583 R32 2.57958 0.00000 0.00000 -0.00002 -0.00002 2.57956 R33 2.78637 0.00000 0.00000 -0.00003 -0.00003 2.78634 R34 2.61572 -0.00000 0.00000 0.00001 0.00001 2.61573 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00001 0.00001 2.61372 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00001 0.00001 2.04216 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00003 -0.00003 2.64323 R41 2.64227 0.00000 0.00000 -0.00002 -0.00002 2.64224 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00004 0.00004 2.61432 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00002 0.00002 2.04629 R47 2.64194 -0.00000 0.00000 -0.00004 -0.00004 2.64190 R48 2.04816 -0.00000 0.00000 -0.00001 -0.00001 2.04815 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00001 -0.00001 2.04831 R51 2.71063 -0.00000 0.00000 0.00000 0.00000 2.71064 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55944 A2 1.88137 0.00000 0.00000 -0.00007 -0.00007 1.88130 A3 2.10051 -0.00000 0.00000 0.00007 0.00007 2.10058 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00007 -0.00007 2.27575 A6 1.95904 -0.00000 0.00000 0.00001 0.00001 1.95904 A7 1.79490 -0.00000 0.00000 0.00004 0.00004 1.79494 A8 1.79306 -0.00000 0.00000 0.00004 0.00004 1.79310 A9 1.87220 -0.00000 0.00000 0.00001 0.00001 1.87220 A10 1.90348 -0.00000 0.00000 -0.00012 -0.00012 1.90336 A11 1.92977 0.00000 0.00000 0.00005 0.00005 1.92982 A12 1.92199 0.00000 0.00000 0.00002 0.00002 1.92201 A13 1.90835 0.00000 0.00000 -0.00008 -0.00008 1.90827 A14 1.92732 -0.00000 0.00000 0.00011 0.00011 1.92743 A15 1.94114 -0.00000 0.00000 0.00002 0.00002 1.94116 A16 1.97065 -0.00000 0.00000 -0.00003 -0.00003 1.97062 A17 1.85523 0.00000 0.00000 -0.00004 -0.00004 1.85519 A18 1.91647 0.00000 0.00000 -0.00002 -0.00002 1.91645 A19 1.90413 -0.00000 0.00000 0.00002 0.00002 1.90414 A20 1.87304 -0.00000 0.00000 0.00006 0.00006 1.87310 A21 1.94796 0.00000 0.00000 -0.00002 -0.00002 1.94794 A22 1.89310 -0.00000 0.00000 0.00004 0.00004 1.89314 A23 1.87618 0.00000 0.00000 0.00001 0.00001 1.87618 A24 1.89474 -0.00000 0.00000 -0.00011 -0.00011 1.89463 A25 1.94206 0.00000 0.00000 0.00009 0.00009 1.94215 A26 1.90901 0.00000 0.00000 -0.00001 -0.00001 1.90901 A27 2.14235 -0.00000 0.00000 0.00006 0.00006 2.14242 A28 2.11047 0.00000 0.00000 -0.00003 -0.00003 2.11044 A29 2.03034 0.00000 0.00000 -0.00004 -0.00004 2.03031 A30 1.91993 -0.00000 0.00000 -0.00001 -0.00001 1.91992 A31 1.93348 -0.00000 0.00000 0.00003 0.00003 1.93351 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 0.00000 0.00000 0.00001 0.00001 1.90017 A34 1.89729 0.00000 0.00000 -0.00003 -0.00003 1.89725 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00002 -0.00002 1.98291 A37 2.11141 -0.00000 0.00000 0.00007 0.00007 2.11148 A38 2.18858 0.00000 0.00000 -0.00005 -0.00005 2.18853 A39 2.07777 0.00000 0.00000 -0.00003 -0.00003 2.07774 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 0.00003 0.00003 2.16164 A42 2.13061 -0.00000 0.00000 0.00002 0.00002 2.13062 A43 2.05582 -0.00000 0.00000 0.00003 0.00003 2.05585 A44 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09667 A45 1.99947 0.00000 0.00000 0.00001 0.00001 1.99948 A46 2.07255 0.00000 0.00000 0.00001 0.00001 2.07256 A47 2.21114 -0.00000 0.00000 -0.00002 -0.00002 2.21112 A48 2.04543 -0.00000 0.00000 0.00003 0.00003 2.04546 A49 2.11337 -0.00000 0.00000 0.00004 0.00004 2.11341 A50 2.12438 0.00000 0.00000 -0.00006 -0.00006 2.12432 A51 2.06873 -0.00000 0.00000 0.00002 0.00002 2.06875 A52 2.12352 0.00000 0.00000 -0.00001 -0.00001 2.12351 A53 2.09094 -0.00000 0.00000 -0.00001 -0.00001 2.09092 A54 1.92935 -0.00000 0.00000 -0.00003 -0.00003 1.92932 A55 2.14357 0.00000 0.00000 -0.00011 -0.00011 2.14346 A56 2.21025 -0.00000 0.00000 0.00013 0.00013 2.21039 A57 1.92387 -0.00000 0.00000 0.00001 0.00001 1.92388 A58 2.11093 0.00000 0.00000 0.00002 0.00002 2.11094 A59 2.24837 -0.00000 0.00000 -0.00003 -0.00003 2.24835 A60 2.06905 -0.00000 0.00000 0.00002 0.00002 2.06907 A61 2.08449 -0.00000 0.00000 0.00004 0.00004 2.08453 A62 2.12964 0.00000 0.00000 -0.00006 -0.00006 2.12958 A63 2.12404 -0.00000 0.00000 0.00001 0.00001 2.12405 A64 2.08425 0.00000 0.00000 -0.00002 -0.00002 2.08423 A65 2.07489 -0.00000 0.00000 0.00002 0.00002 2.07491 A66 2.00116 0.00000 0.00000 -0.00005 -0.00005 2.00111 A67 2.12532 -0.00000 0.00000 0.00002 0.00002 2.12534 A68 2.15670 -0.00000 0.00000 0.00003 0.00003 2.15673 A69 2.10865 0.00000 0.00000 -0.00001 -0.00001 2.10864 A70 2.09954 -0.00000 0.00000 -0.00005 -0.00005 2.09949 A71 2.07496 0.00000 0.00000 0.00006 0.00006 2.07503 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00003 -0.00003 2.07246 A74 2.10355 0.00000 0.00000 0.00003 0.00003 2.10358 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00003 0.00003 2.10087 A77 2.09107 0.00000 0.00000 -0.00003 -0.00003 2.09105 A78 2.09258 0.00000 0.00000 -0.00001 -0.00001 2.09258 A79 2.10012 -0.00000 0.00000 0.00004 0.00004 2.10016 A80 2.09048 -0.00000 0.00000 -0.00004 -0.00004 2.09044 A81 2.09182 0.00000 0.00000 0.00001 0.00001 2.09183 A82 2.09420 -0.00000 0.00000 -0.00002 -0.00002 2.09419 A83 2.09716 -0.00000 0.00000 0.00001 0.00001 2.09717 A84 3.14037 -0.00000 0.00000 -0.00002 -0.00002 3.14035 A85 3.14107 -0.00000 0.00000 -0.00002 -0.00002 3.14105 D1 0.00636 -0.00000 0.00000 -0.00010 -0.00010 0.00626 D2 3.12449 -0.00000 0.00000 0.00003 0.00003 3.12452 D3 -0.00479 0.00000 0.00000 0.00004 0.00004 -0.00476 D4 3.13125 0.00000 0.00000 -0.00025 -0.00025 3.13101 D5 -2.79977 0.00000 0.00000 -0.00074 -0.00074 -2.80051 D6 -0.71853 0.00000 0.00000 -0.00077 -0.00077 -0.71930 D7 1.40388 0.00000 0.00000 -0.00067 -0.00067 1.40320 D8 3.11043 0.00000 0.00000 0.00025 0.00025 3.11068 D9 0.00171 0.00000 0.00000 0.00026 0.00026 0.00197 D10 -0.99013 0.00000 0.00000 0.00046 0.00046 -0.98967 D11 1.09649 0.00000 0.00000 0.00033 0.00033 1.09682 D12 -3.12427 0.00000 0.00000 0.00035 0.00035 -3.12392 D13 2.11070 0.00000 0.00000 0.00044 0.00044 2.11114 D14 -2.08587 0.00000 0.00000 0.00032 0.00032 -2.08555 D15 -0.02344 0.00000 0.00000 0.00033 0.00033 -0.02311 D16 -0.00630 -0.00000 0.00000 -0.00005 -0.00005 -0.00635 D17 3.14018 -0.00000 0.00000 -0.00022 -0.00022 3.13996 D18 -3.11064 -0.00000 0.00000 -0.00004 -0.00004 -3.11068 D19 0.03584 -0.00000 0.00000 -0.00021 -0.00021 0.03563 D20 -0.00603 0.00000 0.00000 0.00014 0.00014 -0.00590 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 -0.00011 -0.00011 0.00213 D23 -3.13346 0.00000 0.00000 0.00010 0.00010 -3.13336 D24 0.00339 -0.00000 0.00000 -0.00040 -0.00040 0.00299 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 0.00000 0.00000 -0.00018 -0.00018 0.00759 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00038 0.00038 -0.00666 D29 3.13830 -0.00000 0.00000 -0.00003 -0.00003 3.13826 D30 -0.89724 0.00000 0.00000 0.00005 0.00005 -0.89720 D31 1.26635 0.00000 0.00000 0.00002 0.00002 1.26636 D32 -2.96778 0.00000 0.00000 0.00004 0.00004 -2.96773 D33 -2.96656 0.00000 0.00000 0.00017 0.00017 -2.96639 D34 -0.80297 0.00000 0.00000 0.00014 0.00014 -0.80283 D35 1.24610 0.00000 0.00000 0.00016 0.00016 1.24626 D36 1.19601 0.00000 0.00000 0.00006 0.00006 1.19608 D37 -2.92358 0.00000 0.00000 0.00003 0.00003 -2.92355 D38 -0.87452 0.00000 0.00000 0.00006 0.00006 -0.87446 D39 1.17675 -0.00000 0.00000 0.00027 0.00027 1.17703 D40 -0.90889 0.00000 0.00000 0.00031 0.00031 -0.90858 D41 -3.01060 0.00000 0.00000 0.00033 0.00033 -3.01027 D42 -3.05642 -0.00000 0.00000 0.00023 0.00023 -3.05619 D43 1.14113 -0.00000 0.00000 0.00026 0.00026 1.14139 D44 -0.96058 -0.00000 0.00000 0.00028 0.00028 -0.96030 D45 -0.94714 -0.00000 0.00000 0.00021 0.00021 -0.94692 D46 -3.03278 0.00000 0.00000 0.00025 0.00025 -3.03253 D47 1.14870 0.00000 0.00000 0.00027 0.00027 1.14897 D48 -3.08334 0.00000 0.00000 0.00021 0.00021 -3.08312 D49 0.06541 0.00000 0.00000 0.00045 0.00045 0.06586 D50 1.14233 0.00000 0.00000 0.00022 0.00022 1.14255 D51 -1.99211 0.00000 0.00000 0.00046 0.00046 -1.99165 D52 -0.97506 -0.00000 0.00000 0.00017 0.00017 -0.97489 D53 2.17369 -0.00000 0.00000 0.00041 0.00041 2.17409 D54 1.12244 -0.00000 0.00000 -0.00016 -0.00016 1.12229 D55 -0.97924 -0.00000 0.00000 -0.00018 -0.00018 -0.97942 D56 -3.07044 -0.00000 0.00000 -0.00021 -0.00021 -3.07064 D57 -1.07160 0.00000 0.00000 -0.00012 -0.00012 -1.07172 D58 3.10990 0.00000 0.00000 -0.00014 -0.00014 3.10976 D59 1.01871 0.00000 0.00000 -0.00017 -0.00017 1.01854 D60 -3.11983 0.00000 0.00000 -0.00019 -0.00019 -3.12001 D61 1.06167 0.00000 0.00000 -0.00021 -0.00021 1.06146 D62 -1.02952 0.00000 0.00000 -0.00023 -0.00023 -1.02976 D63 1.94783 0.00000 0.00000 -0.00025 -0.00025 1.94758 D64 -1.22014 0.00000 0.00000 -0.00010 -0.00010 -1.22025 D65 -2.15826 -0.00000 0.00000 -0.00026 -0.00026 -2.15852 D66 0.95695 0.00000 0.00000 -0.00012 -0.00012 0.95684 D67 -0.09072 -0.00000 0.00000 -0.00022 -0.00022 -0.09094 D68 3.02449 0.00000 0.00000 -0.00007 -0.00007 3.02442 D69 0.00246 0.00000 0.00000 0.00016 0.00016 0.00262 D70 -3.13882 -0.00000 0.00000 0.00018 0.00018 -3.13864 D71 3.13720 0.00000 0.00000 -0.00006 -0.00006 3.13714 D72 -0.00408 -0.00000 0.00000 -0.00005 -0.00005 -0.00413 D73 3.13823 0.00000 0.00000 -0.00021 -0.00021 3.13802 D74 0.00543 0.00000 0.00000 -0.00019 -0.00019 0.00524 D75 0.00335 0.00000 0.00000 0.00001 0.00001 0.00337 D76 -3.12945 0.00000 0.00000 0.00003 0.00003 -3.12942 D77 -3.13960 -0.00000 0.00000 0.00007 0.00007 -3.13953 D78 0.00225 -0.00000 0.00000 0.00006 0.00006 0.00231 D79 0.00169 0.00000 0.00000 0.00005 0.00005 0.00174 D80 -3.13964 0.00000 0.00000 0.00004 0.00004 -3.13960 D81 -0.00037 -0.00000 0.00000 0.00001 0.00001 -0.00035 D82 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14116 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00001 -0.00001 -0.00857 D85 0.00260 -0.00000 0.00000 0.00003 0.00003 0.00263 D86 -3.13289 0.00000 0.00000 0.00034 0.00034 -3.13255 D87 3.13774 -0.00000 0.00000 -0.00020 -0.00020 3.13754 D88 0.00225 0.00000 0.00000 0.00011 0.00011 0.00237 D89 -3.02271 0.00000 0.00000 0.00266 0.00266 -3.02005 D90 0.11983 0.00000 0.00000 0.00272 0.00272 0.12255 D91 0.12557 0.00000 0.00000 0.00290 0.00290 0.12847 D92 -3.01507 0.00000 0.00000 0.00296 0.00296 -3.01211 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00002 -0.00002 0.00159 D95 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D96 -3.14024 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D97 3.14114 -0.00000 0.00000 -0.00003 -0.00003 3.14111 D98 -0.00224 -0.00000 0.00000 -0.00001 -0.00001 -0.00225 D99 -0.00124 -0.00000 0.00000 -0.00002 -0.00002 -0.00126 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13490 0.00000 0.00000 0.00021 0.00021 -3.13468 D102 0.01525 0.00000 0.00000 0.00039 0.00039 0.01564 D103 0.00575 -0.00000 0.00000 0.00015 0.00015 0.00590 D104 -3.12729 0.00000 0.00000 0.00033 0.00033 -3.12696 D105 3.13585 -0.00000 0.00000 -0.00020 -0.00020 3.13565 D106 -0.00427 -0.00000 0.00000 -0.00021 -0.00021 -0.00449 D107 -0.00482 -0.00000 0.00000 -0.00014 -0.00014 -0.00496 D108 3.13824 0.00000 0.00000 -0.00015 -0.00015 3.13809 D109 -0.00283 0.00000 0.00000 -0.00007 -0.00007 -0.00289 D110 -3.14039 0.00000 0.00000 0.00002 0.00002 -3.14036 D111 3.13033 -0.00000 0.00000 -0.00024 -0.00024 3.13009 D112 -0.00723 -0.00000 0.00000 -0.00015 -0.00015 -0.00738 D113 0.00098 0.00000 0.00000 0.00003 0.00003 0.00102 D114 -3.13960 0.00000 0.00000 0.00004 0.00004 -3.13956 D115 3.14108 -0.00000 0.00000 0.00005 0.00005 3.14113 D116 0.00049 -0.00000 0.00000 0.00006 0.00006 0.00055 D117 -0.00110 -0.00000 0.00000 -0.00004 -0.00004 -0.00114 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00013 -0.00013 3.13635 D120 -0.00341 -0.00000 0.00000 -0.00009 -0.00009 -0.00349 D121 0.00202 -0.00000 0.00000 0.00006 0.00006 0.00207 D122 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14127 D123 -3.14057 -0.00000 0.00000 0.00005 0.00005 -3.14053 D124 -0.00069 -0.00000 0.00000 0.00001 0.00001 -0.00068 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.010177 0.000006 NO RMS Displacement 0.001563 0.000004 NO Predicted change in Energy=-3.688450D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739545 -1.758904 2.567139 2 9 0 -3.543631 -1.053867 1.754902 3 9 0 -7.013170 -1.083075 -1.381593 4 8 0 -0.862224 0.244314 -1.287233 5 7 0 -2.098974 2.038054 0.691071 6 7 0 1.536863 -1.035532 0.247236 7 7 0 -1.810209 2.731141 -0.434371 8 7 0 -3.459840 3.749991 0.707687 9 7 0 8.612024 1.017745 -1.643478 10 6 0 -1.548936 -0.227291 -0.153784 11 6 0 -0.892944 -1.582333 0.254540 12 6 0 -1.400669 0.801451 0.990365 13 6 0 -3.031245 -0.457714 -0.478458 14 6 0 -0.803461 -2.537062 -0.939747 15 6 0 0.470441 -1.410955 0.874759 16 6 0 -3.957897 -0.858824 0.478685 17 6 0 -3.517065 -0.279292 -1.772552 18 6 0 2.641071 -0.991957 1.073486 19 6 0 -5.295839 -1.075983 0.211099 20 6 0 -4.852918 -0.485152 -2.094043 21 6 0 -3.086432 2.660551 1.351946 22 6 0 2.395795 -1.349964 2.367712 23 6 0 -5.720388 -0.879872 -1.091690 24 6 0 3.935155 -0.570623 0.506146 25 6 0 -2.653419 3.745178 -0.378930 26 6 0 5.119862 -0.640403 1.246461 27 6 0 3.985426 -0.086881 -0.804758 28 6 0 6.322956 -0.232498 0.698665 29 6 0 5.184619 0.322655 -1.362171 30 6 0 6.361090 0.253019 -0.611803 31 6 0 7.606663 0.676224 -1.183616 32 1 0 -1.543736 -2.021208 1.015327 33 1 0 -0.340896 1.025734 1.120404 34 1 0 -1.805267 0.414836 1.924096 35 1 0 -0.140085 -2.123491 -1.698611 36 1 0 -1.788615 -2.697942 -1.381683 37 1 0 -0.408734 -3.503395 -0.618487 38 1 0 -1.035951 1.201608 -1.364256 39 1 0 -2.813845 0.021544 -2.538719 40 1 0 -5.978680 -1.386094 0.991435 41 1 0 -5.223298 -0.344922 -3.102112 42 1 0 -3.490694 2.291788 2.283837 43 1 0 3.081492 -1.390179 3.200082 44 1 0 -2.681828 4.504189 -1.147462 45 1 0 5.109379 -1.024460 2.260164 46 1 0 3.067453 -0.036922 -1.376936 47 1 0 7.236824 -0.290772 1.278442 48 1 0 5.215826 0.698367 -2.378412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416153 0.000000 3 F 8.726615 4.677195 0.000000 4 O 4.629765 4.257911 6.293250 0.000000 5 N 5.098403 3.574737 6.179539 2.942913 0.000000 6 N 2.557525 5.299511 8.703931 3.122214 4.781551 7 N 5.972504 4.703611 6.520451 2.794701 1.352913 8 N 7.172191 4.917391 6.352147 4.797613 2.186998 9 N 9.349599 12.790642 15.767965 9.512438 11.009842 10 C 3.871228 2.881861 5.665486 1.406660 2.479538 11 C 2.836249 3.091360 6.354790 2.390533 3.840868 12 C 3.690820 2.935815 6.377914 2.405780 1.451342 13 C 5.018726 2.367664 4.130673 2.419011 2.909602 14 C 3.909558 4.119410 6.392948 2.803614 5.026888 15 C 1.748609 4.124917 7.823239 3.031522 4.304800 16 C 5.218979 1.355871 3.584078 3.730760 3.448566 17 C 6.256268 3.611593 3.608555 2.749159 3.667494 18 C 2.536732 6.222435 9.961931 4.401640 5.638726 19 C 6.514841 2.335390 2.342209 4.862625 4.488601 20 C 7.390852 4.105124 2.351975 4.136267 4.659145 21 C 5.970459 3.764081 6.075051 4.213142 1.341392 22 C 1.717606 5.978294 10.131986 5.149275 5.873052 23 C 7.475992 3.587705 1.340381 4.990369 4.980679 24 C 3.983921 7.597707 11.121689 5.186056 6.576481 25 C 7.105382 5.326965 6.582157 4.036019 2.089638 26 C 4.709821 8.688244 12.422282 6.556500 7.719727 27 C 4.970020 8.010845 11.058674 4.882846 6.616100 28 C 6.082401 9.956899 13.524172 7.469803 8.722636 29 C 6.287372 9.369808 12.278538 6.047814 7.759453 30 C 6.764265 10.267071 13.462858 7.254830 8.743942 31 C 8.194835 11.660068 14.726637 8.480527 9.978398 32 H 2.773138 2.341432 6.044835 3.301338 4.109871 33 H 3.318825 3.871025 7.431440 2.584399 2.073634 34 H 3.408037 2.282022 6.347722 3.351274 2.059479 35 H 4.370731 4.965378 6.958611 2.509425 5.183269 36 H 4.781901 3.952370 5.468434 3.086096 5.179023 37 H 3.809200 4.632574 7.075228 3.833822 5.939655 38 H 5.231911 4.593994 6.399002 0.975975 2.460494 39 H 6.470422 4.486009 4.493713 2.329092 3.874132 40 H 6.910598 2.573464 2.606386 5.833410 5.183350 41 H 8.348367 5.187915 2.590115 4.760247 5.461521 42 H 5.863726 3.387622 6.101878 4.884009 2.130298 43 H 2.453832 6.789249 11.090007 6.193582 6.699638 44 H 8.045520 6.329171 7.073391 4.634331 3.130774 45 H 4.441744 8.667799 12.657884 7.060726 7.987578 46 H 4.892863 7.385731 10.134762 3.940748 5.939204 47 H 6.784599 10.817927 14.517777 8.512554 9.639791 48 H 7.108709 9.842901 12.398207 6.191892 8.045048 6 7 8 9 10 6 N 0.000000 7 N 5.084811 0.000000 8 N 6.933996 2.250253 0.000000 9 N 7.605830 10.631115 12.598534 0.000000 10 C 3.215001 2.983171 4.495827 10.344777 0.000000 11 C 2.490583 4.463410 5.935316 10.035302 1.559870 12 C 3.543423 2.433371 3.607489 10.355575 1.545759 13 C 4.661343 3.414918 4.392655 11.794065 1.534844 14 C 3.023349 5.387291 7.021213 10.088768 2.551179 15 C 1.293052 4.906337 6.489252 8.861460 2.556726 16 C 5.502471 4.281832 4.641302 12.885185 2.569425 17 C 5.494873 3.710363 4.731806 12.198924 2.548852 18 C 1.379805 5.995746 7.735696 6.860982 4.432501 19 C 6.832917 5.201965 5.187246 14.186324 3.859106 20 C 6.827431 4.728332 5.265624 13.556046 3.840233 21 C 6.021318 2.196510 1.319614 12.187094 3.601492 22 C 2.309340 6.495964 7.940635 7.767702 4.814483 23 C 7.381371 5.362926 5.457423 14.468014 4.325106 24 C 2.456619 6.692938 8.567046 5.386734 5.534314 25 C 6.387938 1.319981 1.353172 11.659682 4.129296 26 C 3.740650 7.887863 9.652830 4.826634 6.826728 27 C 2.828797 6.455061 8.511232 4.830016 5.574285 28 C 4.873945 8.730137 10.562358 3.505506 7.917916 29 C 4.212004 7.455818 9.526679 3.508474 6.863192 30 C 5.066703 8.540650 10.508118 2.591498 7.937821 31 C 6.466832 9.667550 11.640127 1.157091 9.257532 32 H 3.324397 4.975686 6.088747 10.929041 2.141258 33 H 2.921853 2.735803 4.161697 9.369840 2.157078 34 H 4.010643 3.305701 3.916698 11.027739 2.189890 35 H 2.789647 5.287254 7.163018 9.298914 2.822574 36 H 4.059038 5.511152 6.980996 11.047541 2.769350 37 H 3.259628 6.392766 7.979949 10.142258 3.499838 38 H 3.771084 1.950290 4.081966 9.653765 1.941688 39 H 5.273293 3.574560 4.985758 11.504101 2.711057 40 H 7.560431 6.029982 5.727515 15.020314 4.719849 41 H 7.575939 5.313020 5.864526 13.978577 4.712474 42 H 6.363579 3.225789 2.147453 12.787602 4.007265 43 H 3.351261 7.356851 8.684607 7.735952 5.834517 44 H 7.101482 2.100457 2.148417 11.830149 4.965656 45 H 4.100594 8.321403 9.931621 5.628281 7.127116 46 H 2.444966 5.687018 7.828915 5.650278 4.779475 47 H 5.840172 9.690949 11.448675 3.484395 8.901959 48 H 4.840992 7.568133 9.700702 3.489454 7.181074 11 12 13 14 15 11 C 0.000000 12 C 2.545909 0.000000 13 C 2.524755 2.530161 0.000000 14 C 1.531613 3.902263 3.082125 0.000000 15 C 1.507601 2.899855 3.873199 2.486640 0.000000 16 C 3.157158 3.091561 1.391293 3.844333 4.480168 17 C 3.562728 3.644290 1.393749 3.626945 4.918244 18 C 3.675388 4.422542 5.905007 4.278464 2.219614 19 C 4.432128 4.393673 2.446657 4.862166 5.814003 20 C 4.732974 4.804887 2.435028 4.684105 6.165148 21 C 4.900791 2.535506 3.616214 6.122009 5.427358 22 C 3.916030 4.575895 6.192702 4.752234 2.437133 23 C 5.060633 5.081513 2.790298 5.190909 6.517311 24 C 4.939372 5.530648 7.036541 5.330288 3.584170 25 C 5.646498 3.479926 4.221015 6.572930 6.157593 26 C 6.166439 6.682953 8.333623 6.592616 4.727476 27 C 5.211236 5.746444 7.034036 5.380990 4.114495 28 C 7.354489 7.797982 9.430664 7.666892 5.972579 29 C 6.571111 7.009257 8.300020 6.649324 5.498430 30 C 7.532601 7.944345 9.420132 7.695641 6.299081 31 C 8.911380 9.266817 10.721388 9.006379 7.714849 32 H 1.093133 2.826393 2.624612 2.153237 2.109284 33 H 2.802943 1.091023 3.463373 4.141461 2.579935 34 H 2.758339 1.088588 2.834895 4.233073 3.100559 35 H 2.162047 4.168327 3.552800 1.089487 2.739103 36 H 2.173485 4.245335 2.716351 1.091659 3.442557 37 H 2.164974 4.701493 4.021609 1.092162 2.716807 38 H 3.223551 2.416068 2.742114 3.769869 3.756048 39 H 3.750277 3.880690 2.126412 3.625578 4.948780 40 H 5.142590 5.073809 3.421965 5.642436 6.450224 41 H 5.616962 5.716208 3.420728 5.386674 7.026421 42 H 5.086764 2.874435 3.924427 6.397695 5.602356 43 H 4.950684 5.456726 7.194907 5.791924 3.496447 44 H 6.497035 4.463400 5.018978 7.290447 7.001079 45 H 6.353080 6.879467 8.607613 6.891232 4.856796 46 H 4.553542 5.125534 6.178870 4.628801 3.701698 47 H 8.295157 8.711040 10.418628 8.637845 6.870350 48 H 7.032147 7.425449 8.541694 6.983521 6.127891 16 17 18 19 20 16 C 0.000000 17 C 2.366065 0.000000 18 C 6.627057 6.821324 0.000000 19 C 1.381611 2.780940 7.984066 0.000000 20 C 2.749477 1.389330 8.151684 2.420525 0.000000 21 C 3.729348 4.311683 6.798724 4.488285 4.989064 22 C 6.646732 7.297263 1.365046 7.992952 8.555641 23 C 2.360698 2.383044 8.637971 1.384183 1.383119 24 C 7.898359 7.798263 1.474466 9.249523 9.165070 25 C 4.861482 4.345622 7.251316 5.529387 5.067060 26 C 9.112788 9.156492 2.509565 10.476093 10.518527 27 C 8.083286 7.567101 2.480777 9.388939 8.940761 28 C 10.302263 10.145695 3.778035 11.659571 11.522292 29 C 9.400544 8.732127 3.759024 10.689778 10.096551 30 C 10.435845 9.960353 4.269509 11.761267 11.335604 31 C 11.783831 11.180214 5.703897 13.095420 12.546666 32 H 2.732635 3.834132 4.309913 3.952026 4.793573 33 H 4.128687 4.490026 3.600751 5.458526 5.742280 34 H 2.888813 4.132466 4.740519 4.164252 5.122850 35 H 4.573367 3.848445 4.086529 5.596969 5.005129 36 H 3.398397 2.998363 5.344189 4.179512 3.846277 37 H 4.560054 4.624762 4.297837 5.519450 5.571160 38 H 4.022386 2.918167 4.926947 5.080927 4.236389 39 H 3.344942 1.082604 6.620522 3.863465 2.147626 40 H 2.150462 3.863183 8.629147 1.082296 3.405761 41 H 3.832420 2.164086 8.927629 3.393682 1.083074 42 H 3.661039 4.802650 7.060203 4.347030 5.360306 43 H 7.565800 8.336792 2.207931 8.900135 9.581320 44 H 5.747575 4.895922 7.967025 6.310076 5.522967 45 H 9.242110 9.551629 2.738943 10.605182 10.885648 46 H 7.312619 6.600843 2.664294 8.575905 7.965389 47 H 11.237619 11.178319 4.653452 12.602516 12.552820 48 H 9.733707 8.808307 4.626247 10.970369 10.142051 21 22 23 24 25 21 C 0.000000 22 C 6.868102 0.000000 23 C 5.044172 8.835207 0.000000 24 C 7.775509 2.538194 9.791742 0.000000 25 C 2.088025 7.681086 5.595124 7.925832 0.000000 26 C 8.845942 3.030053 11.092129 1.398738 9.071886 27 C 7.887391 3.766547 9.742381 1.398214 7.677257 28 C 9.865754 4.411014 12.192891 2.419295 9.877168 29 C 9.013460 4.948456 10.974443 2.418618 8.609023 30 C 9.945260 5.212545 12.143963 2.795238 9.670098 31 C 11.167314 6.623482 13.417905 4.229645 10.739427 32 H 4.940860 4.218936 4.815246 5.690492 6.035442 33 H 3.203780 3.832649 6.120753 4.605462 3.871840 34 H 2.648014 4.578235 5.108758 5.994510 4.136964 35 H 6.393271 4.854278 5.749323 4.886709 6.519178 36 H 6.153901 5.777915 4.341464 6.391473 6.577781 37 H 7.003349 4.628179 5.943102 5.360534 7.591957 38 H 3.702802 5.675825 5.133303 5.599205 3.171249 39 H 4.709133 7.286594 3.369634 7.427709 4.307654 40 H 4.987023 8.486888 2.159256 9.959147 6.266196 41 H 5.782534 9.432903 2.138940 9.846203 5.545171 42 H 1.080664 6.922438 5.140539 8.154557 3.147014 43 H 7.607056 1.079183 9.805754 2.942397 8.489430 44 H 3.132051 8.509396 6.182561 8.501329 1.080530 45 H 9.031915 2.735152 11.337534 2.159016 9.485532 46 H 7.252134 4.024624 8.832784 2.140968 6.930272 47 H 10.737100 5.073850 13.185367 3.402319 10.809842 48 H 9.310920 5.888457 11.124175 3.401636 8.672140 26 27 28 29 30 26 C 0.000000 27 C 2.408491 0.000000 28 C 1.383439 2.783079 0.000000 29 C 2.781480 1.384374 2.418894 0.000000 30 C 2.406656 2.407601 1.398036 1.397135 0.000000 31 C 3.717924 3.720110 2.452888 2.454219 1.434408 32 H 6.809081 6.134001 8.073698 7.511121 8.384863 33 H 5.710673 4.864281 6.794700 6.098263 6.965218 34 H 7.037764 6.421097 8.245528 7.724412 8.552564 35 H 6.208063 4.686853 7.147985 5.869351 7.006727 36 H 7.672527 6.363178 8.729482 7.599367 8.701643 37 H 6.499241 5.569193 7.599297 6.817427 7.742171 38 H 6.935624 5.214161 7.775977 6.282360 7.495480 39 H 8.815298 7.017725 9.696717 8.090139 9.377954 40 H 11.126488 10.207726 12.359075 11.535966 12.550975 41 H 11.224008 9.494473 12.156255 10.573447 11.864115 42 H 9.155084 8.431480 10.256340 9.614151 10.468952 43 H 2.921259 4.307485 4.254927 5.307644 5.290210 44 H 9.646972 8.102324 10.340722 8.911359 10.006686 45 H 1.084068 3.396479 2.130318 3.865448 3.383331 46 H 3.385083 1.082848 3.865834 2.147535 3.393751 47 H 2.145878 3.866895 1.083832 3.400099 2.153054 48 H 3.865387 2.146366 3.400095 1.083919 2.151947 31 32 33 34 35 31 C 0.000000 32 H 9.789857 0.000000 33 H 8.282172 3.277456 0.000000 34 H 9.915171 2.613153 1.778622 0.000000 35 H 8.253225 3.057149 4.231405 4.726514 0.000000 36 H 9.984763 2.502717 4.714031 4.540686 1.774286 37 H 9.057328 2.480818 4.851943 4.875199 1.772844 38 H 8.660452 4.038169 2.586034 3.467581 3.459863 39 H 10.528623 4.291533 4.529134 4.592235 3.529298 40 H 13.912065 4.480253 6.133363 4.640105 6.470648 41 H 13.012735 5.770825 6.598953 6.125597 5.565265 42 H 11.738169 4.899153 3.588550 2.548142 6.825039 43 H 6.630536 5.154035 4.677011 5.363453 5.908764 44 H 10.977599 6.968050 4.766847 5.188992 7.119716 45 H 4.581308 6.841569 5.933620 7.070844 6.666081 46 H 4.598955 5.560879 4.356925 5.902905 3.839992 47 H 2.670879 8.953316 7.692855 9.092533 8.163362 48 H 2.672850 8.037738 6.574652 8.239400 6.091863 36 37 38 39 40 36 H 0.000000 37 H 1.770676 0.000000 38 H 3.971561 4.804855 0.000000 39 H 3.128167 4.679427 2.435739 0.000000 40 H 4.990919 6.172447 6.056076 4.945666 0.000000 41 H 4.504844 6.270914 4.790175 2.501434 4.290893 42 H 6.421099 7.176775 4.530214 5.373005 4.624628 43 H 6.813278 5.588276 6.671123 8.347562 9.325494 44 H 7.261086 8.340753 3.696343 4.695437 7.080927 45 H 7.977839 6.699353 7.473746 9.322064 11.166266 46 H 5.537368 4.967449 4.286261 5.995233 9.447854 47 H 9.712326 8.507282 8.811916 10.755659 13.263922 48 H 7.847967 7.237943 6.353462 8.059740 11.875092 41 42 43 44 45 41 H 0.000000 42 H 6.242003 0.000000 43 H 10.477583 7.588808 0.000000 44 H 5.813226 4.162066 9.319902 0.000000 45 H 11.661046 9.217338 2.264845 10.143017 0.000000 46 H 8.473939 7.863424 4.772902 7.329978 4.286397 47 H 13.207832 11.079714 4.708310 11.280795 2.455219 48 H 10.516060 10.003952 6.327480 8.852823 4.949329 46 47 48 46 H 0.000000 47 H 4.949660 0.000000 48 H 2.481756 4.293647 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748898 0.0629353 0.0597540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3139403411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000037 0.000112 0.000025 Rot= 1.000000 0.000050 0.000008 -0.000007 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1450 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3465 461. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698478 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005665 -0.000009216 -0.000014226 2 9 -0.000001573 0.000001025 -0.000007249 3 9 -0.000021996 -0.000003702 -0.000007337 4 8 0.000005034 -0.000001381 -0.000029932 5 7 -0.000033479 0.000000131 0.000005995 6 7 0.000007017 -0.000006170 -0.000000977 7 7 0.000051151 0.000026478 0.000013603 8 7 0.000018392 0.000036051 0.000021348 9 7 -0.000006277 -0.000001055 0.000002137 10 6 -0.000002105 -0.000012953 0.000031642 11 6 -0.000006873 0.000008939 0.000009937 12 6 0.000004101 -0.000012908 -0.000011507 13 6 -0.000006711 -0.000000579 -0.000021011 14 6 0.000001587 -0.000006845 -0.000007143 15 6 0.000007798 0.000011324 0.000014754 16 6 0.000009571 -0.000000895 0.000022226 17 6 -0.000000167 0.000002329 -0.000002375 18 6 -0.000012746 -0.000000131 -0.000004553 19 6 -0.000015355 -0.000002519 -0.000005543 20 6 -0.000010850 0.000000962 -0.000001806 21 6 0.000011412 -0.000024077 -0.000021137 22 6 0.000002467 -0.000000104 0.000007777 23 6 0.000039682 0.000008640 0.000011016 24 6 -0.000001058 0.000002053 0.000000881 25 6 -0.000049684 -0.000047771 -0.000006535 26 6 0.000014043 0.000001704 0.000003122 27 6 -0.000003386 0.000002966 -0.000017358 28 6 -0.000010921 -0.000008540 0.000015000 29 6 -0.000001193 -0.000000739 0.000000366 30 6 0.000000260 0.000003660 -0.000007572 31 6 0.000004917 0.000003384 -0.000003461 32 1 0.000006932 0.000000373 0.000000152 33 1 -0.000001429 0.000001760 0.000003141 34 1 -0.000005949 -0.000003185 0.000002488 35 1 -0.000000037 0.000001122 -0.000002126 36 1 0.000001744 0.000001861 0.000000575 37 1 -0.000003111 0.000001947 -0.000000844 38 1 0.000004996 0.000009734 -0.000001523 39 1 0.000001904 0.000000223 0.000002150 40 1 0.000004204 -0.000001576 0.000004138 41 1 0.000000342 0.000001485 -0.000001434 42 1 -0.000004580 0.000012757 -0.000000141 43 1 0.000002125 -0.000001081 -0.000000409 44 1 -0.000000183 0.000000875 0.000004867 45 1 0.000002208 0.000000690 0.000000374 46 1 0.000006406 0.000002408 -0.000001479 47 1 0.000001925 -0.000001792 0.000005401 48 1 -0.000004891 0.000002339 -0.000005412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051151 RMS 0.000012405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033409 RMS 0.000006204 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 6.24D-08 DEPred=-3.69D-09 R=-1.69D+01 Trust test=-1.69D+01 RLast= 6.15D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00001 0.00196 0.00332 0.00475 0.00550 Eigenvalues --- 0.00969 0.00990 0.01142 0.01526 0.01690 Eigenvalues --- 0.01856 0.01936 0.02024 0.02119 0.02128 Eigenvalues --- 0.02173 0.02191 0.02200 0.02216 0.02231 Eigenvalues --- 0.02235 0.02238 0.02255 0.02270 0.02294 Eigenvalues --- 0.02303 0.02315 0.02349 0.02383 0.02475 Eigenvalues --- 0.02557 0.02864 0.02943 0.03893 0.04897 Eigenvalues --- 0.04935 0.05173 0.05496 0.05606 0.05686 Eigenvalues --- 0.05890 0.05940 0.06303 0.06550 0.07009 Eigenvalues --- 0.07713 0.08313 0.08442 0.09402 0.12436 Eigenvalues --- 0.14250 0.14640 0.15517 0.15931 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16016 Eigenvalues --- 0.16039 0.16086 0.16131 0.16766 0.17205 Eigenvalues --- 0.18131 0.19397 0.20557 0.22013 0.22183 Eigenvalues --- 0.22807 0.22919 0.23223 0.24071 0.24122 Eigenvalues --- 0.24496 0.24719 0.24891 0.25009 0.25097 Eigenvalues --- 0.25351 0.25786 0.26195 0.26828 0.27628 Eigenvalues --- 0.27991 0.28680 0.29278 0.30162 0.31551 Eigenvalues --- 0.32253 0.32713 0.33953 0.34570 0.34633 Eigenvalues --- 0.34755 0.34809 0.34998 0.35102 0.35249 Eigenvalues --- 0.35514 0.35523 0.35568 0.35633 0.35692 Eigenvalues --- 0.35741 0.35763 0.35865 0.35997 0.36180 Eigenvalues --- 0.36487 0.40682 0.42011 0.42481 0.42796 Eigenvalues --- 0.43307 0.44186 0.45218 0.46313 0.46671 Eigenvalues --- 0.46970 0.47152 0.47776 0.48024 0.48128 Eigenvalues --- 0.48993 0.49440 0.50300 0.50927 0.52391 Eigenvalues --- 0.52825 0.53478 0.55193 0.56416 0.61556 Eigenvalues --- 0.63923 0.66730 1.30165 Eigenvalue 1 is 1.07D-05 Eigenvector: D15 D92 D91 D14 D13 1 -0.34862 0.34832 0.34701 -0.34557 -0.33071 D90 D89 D19 D18 D8 1 0.32534 0.32404 0.22548 0.17863 -0.16289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.24809627D-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=T Rises=F RFO-DIIS coefs: 0.06887 1.13449 -0.20336 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145413 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30439 -0.00001 -0.00006 -0.00001 -0.00006 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56223 -0.00001 -0.00002 -0.00000 -0.00002 2.56220 R4 2.53295 0.00002 0.00006 0.00001 0.00007 2.53302 R5 2.65820 0.00003 0.00007 0.00001 0.00008 2.65828 R6 1.84432 0.00001 0.00001 0.00000 0.00001 1.84434 R7 2.55663 0.00000 0.00003 0.00000 0.00004 2.55667 R8 2.74264 0.00001 0.00001 0.00000 0.00002 2.74266 R9 2.53486 -0.00001 -0.00003 -0.00000 -0.00004 2.53482 R10 2.44351 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60745 -0.00001 -0.00001 -0.00000 -0.00002 2.60744 R12 2.49440 0.00000 0.00001 0.00000 0.00001 2.49441 R13 2.49371 -0.00000 0.00002 0.00000 0.00002 2.49373 R14 2.55712 -0.00001 -0.00002 -0.00000 -0.00003 2.55710 R15 2.18659 -0.00001 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94773 -0.00000 -0.00004 -0.00000 -0.00004 2.94768 R17 2.92106 -0.00000 -0.00003 -0.00000 -0.00003 2.92103 R18 2.90044 0.00000 0.00002 0.00000 0.00003 2.90046 R19 2.89433 0.00001 0.00003 0.00000 0.00003 2.89436 R20 2.84895 0.00000 0.00001 0.00000 0.00001 2.84897 R21 2.06572 -0.00000 -0.00001 -0.00000 -0.00002 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05713 0.00000 0.00001 0.00000 0.00002 2.05715 R24 2.62916 0.00000 0.00002 0.00000 0.00002 2.62919 R25 2.63380 -0.00000 -0.00001 -0.00000 -0.00001 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06389 -0.00000 -0.00001 -0.00000 -0.00001 2.06388 R29 2.61087 0.00000 0.00001 0.00000 0.00001 2.61088 R30 2.62545 0.00000 0.00001 0.00000 0.00001 2.62546 R31 2.04583 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57956 0.00001 0.00002 0.00000 0.00002 2.57958 R33 2.78634 0.00000 0.00003 0.00000 0.00003 2.78637 R34 2.61573 -0.00000 -0.00001 -0.00000 -0.00001 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61372 -0.00000 -0.00001 -0.00000 -0.00001 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04216 -0.00000 -0.00001 -0.00000 -0.00001 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64323 0.00001 0.00003 0.00000 0.00003 2.64326 R41 2.64224 0.00002 0.00002 0.00000 0.00002 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61432 -0.00001 -0.00003 -0.00000 -0.00004 2.61428 R44 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00001 -0.00000 0.00000 -0.00000 2.61609 R46 2.04629 -0.00000 -0.00002 -0.00000 -0.00002 2.04627 R47 2.64190 0.00002 0.00004 0.00000 0.00004 2.64194 R48 2.04815 0.00000 0.00001 0.00000 0.00001 2.04816 R49 2.64020 0.00001 -0.00000 0.00000 -0.00000 2.64020 R50 2.04831 0.00001 0.00001 0.00000 0.00001 2.04832 R51 2.71064 -0.00000 -0.00000 -0.00000 -0.00001 2.71063 A1 1.55944 -0.00000 0.00000 0.00000 0.00001 1.55945 A2 1.88130 0.00001 0.00007 0.00000 0.00007 1.88137 A3 2.10058 -0.00001 -0.00007 -0.00000 -0.00007 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27575 0.00001 0.00006 0.00000 0.00007 2.27582 A6 1.95904 -0.00000 -0.00000 -0.00000 -0.00001 1.95903 A7 1.79494 -0.00001 -0.00004 -0.00000 -0.00004 1.79490 A8 1.79310 -0.00001 -0.00003 -0.00000 -0.00004 1.79306 A9 1.87220 -0.00000 -0.00001 -0.00000 -0.00001 1.87219 A10 1.90336 0.00001 0.00011 0.00001 0.00011 1.90348 A11 1.92982 -0.00000 -0.00005 -0.00000 -0.00005 1.92977 A12 1.92201 -0.00001 -0.00002 0.00000 -0.00002 1.92199 A13 1.90827 0.00001 0.00008 0.00001 0.00008 1.90836 A14 1.92743 -0.00001 -0.00011 -0.00001 -0.00011 1.92732 A15 1.94116 -0.00000 -0.00002 -0.00000 -0.00002 1.94114 A16 1.97062 0.00000 0.00003 0.00000 0.00003 1.97065 A17 1.85519 0.00000 0.00004 0.00000 0.00004 1.85524 A18 1.91645 0.00000 0.00001 0.00000 0.00002 1.91647 A19 1.90414 0.00000 -0.00001 -0.00000 -0.00002 1.90413 A20 1.87310 -0.00000 -0.00005 -0.00000 -0.00006 1.87304 A21 1.94794 0.00001 0.00002 0.00000 0.00002 1.94796 A22 1.89314 -0.00000 -0.00004 -0.00000 -0.00004 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00001 1.87618 A24 1.89463 0.00000 0.00010 0.00001 0.00011 1.89474 A25 1.94215 -0.00001 -0.00009 -0.00001 -0.00009 1.94206 A26 1.90901 0.00000 0.00001 0.00000 0.00001 1.90901 A27 2.14242 -0.00002 -0.00006 -0.00001 -0.00006 2.14235 A28 2.11044 0.00001 0.00002 0.00000 0.00003 2.11047 A29 2.03031 0.00001 0.00003 0.00000 0.00004 2.03034 A30 1.91992 0.00000 0.00001 0.00000 0.00001 1.91993 A31 1.93351 -0.00000 -0.00003 -0.00000 -0.00003 1.93348 A32 1.92120 -0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90017 0.00000 -0.00001 -0.00000 -0.00001 1.90016 A34 1.89725 0.00000 0.00003 0.00000 0.00003 1.89729 A35 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0.00018 1.01872 D60 -3.12001 0.00000 0.00017 0.00002 0.00019 -3.11982 D61 1.06146 0.00000 0.00020 0.00002 0.00022 1.06168 D62 -1.02976 0.00000 0.00022 0.00003 0.00024 -1.02951 D63 1.94758 0.00000 0.00023 0.00002 0.00025 1.94783 D64 -1.22025 -0.00000 0.00010 0.00002 0.00011 -1.22013 D65 -2.15852 0.00000 0.00024 0.00002 0.00026 -2.15826 D66 0.95684 -0.00000 0.00011 0.00002 0.00012 0.95696 D67 -0.09094 0.00000 0.00020 0.00002 0.00022 -0.09072 D68 3.02442 -0.00000 0.00007 0.00001 0.00008 3.02450 D69 0.00262 -0.00000 -0.00015 -0.00001 -0.00016 0.00246 D70 -3.13864 -0.00000 -0.00017 -0.00002 -0.00018 -3.13882 D71 3.13714 0.00000 0.00006 0.00000 0.00006 3.13720 D72 -0.00413 0.00000 0.00004 0.00000 0.00004 -0.00408 D73 3.13802 0.00000 0.00019 0.00002 0.00021 3.13823 D74 0.00524 0.00000 0.00018 0.00002 0.00019 0.00543 D75 0.00337 0.00000 -0.00001 0.00000 -0.00001 0.00336 D76 -3.12942 -0.00000 -0.00003 0.00000 -0.00003 -3.12945 D77 -3.13953 -0.00000 -0.00006 -0.00000 -0.00007 -3.13960 D78 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-3.14026 0.00000 0.00001 0.00000 0.00001 -3.14024 D97 3.14111 0.00000 0.00003 0.00000 0.00003 3.14114 D98 -0.00225 0.00000 0.00001 -0.00000 0.00001 -0.00224 D99 -0.00126 0.00000 0.00002 0.00000 0.00002 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 0.00000 3.13857 D101 -3.13468 -0.00000 -0.00020 0.00000 -0.00020 -3.13488 D102 0.01564 -0.00000 -0.00037 0.00000 -0.00036 0.01528 D103 0.00590 0.00000 -0.00015 0.00000 -0.00014 0.00576 D104 -3.12696 -0.00000 -0.00031 0.00000 -0.00030 -3.12727 D105 3.13565 0.00000 0.00019 -0.00000 0.00018 3.13583 D106 -0.00449 0.00000 0.00020 -0.00000 0.00020 -0.00429 D107 -0.00496 0.00000 0.00013 -0.00000 0.00013 -0.00483 D108 3.13809 -0.00000 0.00014 -0.00000 0.00014 3.13823 D109 -0.00289 -0.00000 0.00006 0.00000 0.00006 -0.00283 D110 -3.14036 -0.00000 -0.00002 -0.00000 -0.00002 -3.14039 D111 3.13009 0.00000 0.00022 -0.00000 0.00022 3.13032 D112 -0.00738 0.00000 0.00014 -0.00000 0.00014 -0.00724 D113 0.00102 -0.00000 -0.00003 0.00000 -0.00003 0.00099 D114 -3.13956 -0.00000 -0.00004 0.00000 -0.00004 -3.13960 D115 3.14113 0.00000 -0.00005 -0.00000 -0.00005 3.14108 D116 0.00055 0.00000 -0.00006 0.00000 -0.00006 0.00050 D117 -0.00114 -0.00000 0.00004 -0.00000 0.00003 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13635 0.00000 0.00012 -0.00000 0.00012 3.13647 D120 -0.00349 0.00000 0.00008 -0.00000 0.00008 -0.00341 D121 0.00207 0.00000 -0.00005 0.00000 -0.00005 0.00202 D122 -3.14127 0.00000 -0.00001 0.00000 -0.00001 -3.14128 D123 -3.14053 0.00000 -0.00004 -0.00000 -0.00004 -3.14057 D124 -0.00068 0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.009454 0.000006 NO RMS Displacement 0.001454 0.000004 NO Predicted change in Energy=-6.189479D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759747 2.566663 2 9 0 -3.543438 -1.054998 1.754658 3 9 0 -7.013416 -1.082245 -1.381380 4 8 0 -0.862333 0.244466 -1.287224 5 7 0 -2.099012 2.037832 0.691467 6 7 0 1.536900 -1.035419 0.247049 7 7 0 -1.809544 2.731362 -0.433544 8 7 0 -3.459841 3.749814 0.707959 9 7 0 8.612168 1.017464 -1.643633 10 6 0 -1.548991 -0.227382 -0.153790 11 6 0 -0.892899 -1.582432 0.254264 12 6 0 -1.400874 0.801087 0.990604 13 6 0 -3.031321 -0.457730 -0.478488 14 6 0 -0.803451 -2.536951 -0.940214 15 6 0 0.470509 -1.411113 0.874466 16 6 0 -3.957854 -0.859275 0.478607 17 6 0 -3.517300 -0.278534 -1.772410 18 6 0 2.641096 -0.992006 1.073310 19 6 0 -5.295856 -1.076191 0.211091 20 6 0 -4.853227 -0.484085 -2.093808 21 6 0 -3.086804 2.660111 1.352007 22 6 0 2.395864 -1.350549 2.367409 23 6 0 -5.720546 -0.879295 -1.091528 24 6 0 3.935180 -0.570505 0.506056 25 6 0 -2.652979 3.745231 -0.378314 26 6 0 5.119442 -0.637685 1.247358 27 6 0 3.985948 -0.089325 -0.805784 28 6 0 6.322556 -0.229900 0.699566 29 6 0 5.185180 0.320091 -1.363198 30 6 0 6.361196 0.252956 -0.611891 31 6 0 7.606796 0.676044 -1.183727 32 1 0 -1.543584 -2.021504 1.015018 33 1 0 -0.341135 1.025303 1.121020 34 1 0 -1.805771 0.414231 1.924115 35 1 0 -0.140024 -2.123294 -1.698988 36 1 0 -1.788612 -2.697635 -1.382199 37 1 0 -0.408851 -3.503386 -0.619118 38 1 0 -1.035541 1.201901 -1.363754 39 1 0 -2.814134 0.022675 -2.538479 40 1 0 -5.978575 -1.386696 0.991377 41 1 0 -5.223761 -0.343255 -3.101738 42 1 0 -3.491565 2.291198 2.283616 43 1 0 3.081598 -1.391252 3.199721 44 1 0 -2.680977 4.504512 -1.146593 45 1 0 5.108607 -1.019458 2.261919 46 1 0 3.068347 -0.041233 -1.378700 47 1 0 7.236047 -0.286148 1.280149 48 1 0 5.216727 0.693770 -2.380187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726751 4.677202 0.000000 4 O 4.629869 4.257931 6.293239 0.000000 5 N 5.098628 3.575241 6.179235 2.942916 0.000000 6 N 2.557510 5.299349 8.704130 3.122246 4.781447 7 N 5.972414 4.704375 6.520911 2.794750 1.352932 8 N 7.172574 4.918210 6.351537 4.797423 2.187009 9 N 9.349649 12.790709 15.768210 9.512661 11.010142 10 C 3.871294 2.881830 5.665485 1.406703 2.479552 11 C 2.836171 3.091071 6.355017 2.390539 3.840855 12 C 3.691030 2.935884 6.377608 2.405900 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118986 6.393314 2.803599 5.026878 15 C 1.748575 4.124722 7.823435 3.031554 4.304783 16 C 5.218950 1.355859 3.584093 3.730772 3.448744 17 C 6.256455 3.611618 3.608557 2.749143 3.667122 18 C 2.536730 6.222272 9.962091 4.401704 5.638648 19 C 6.514859 2.335384 2.342224 4.862635 4.488621 20 C 7.391052 4.105140 2.351971 4.136255 4.658705 21 C 5.970958 3.764662 6.074119 4.212974 1.341372 22 C 1.717605 5.978137 10.132125 5.149394 5.873144 23 C 7.476081 3.587680 1.340416 4.990328 4.980383 24 C 3.983939 7.597597 11.121873 5.186151 6.576418 25 C 7.105466 5.327728 6.582103 4.035825 2.089622 26 C 4.709788 8.687750 12.422324 6.556213 7.718386 27 C 4.970123 8.011245 11.059079 4.883547 6.617651 28 C 6.082372 9.956498 13.524237 7.469605 8.721553 29 C 6.287465 9.370202 12.278951 6.048463 7.760911 30 C 6.764310 10.267087 13.463103 7.255034 8.744121 31 C 8.194883 11.660117 14.726889 8.480749 9.978654 32 H 2.772960 2.341072 6.045163 3.301370 4.109915 33 H 3.318809 3.870903 7.431225 2.584762 2.073611 34 H 3.408555 2.281850 6.347070 3.351357 2.059489 35 H 4.370559 4.965093 6.959036 2.509496 5.183327 36 H 4.781767 3.951904 5.468827 3.085932 5.178909 37 H 3.809009 4.631959 7.075538 3.833850 5.939644 38 H 5.231717 4.594305 6.399424 0.975981 2.460423 39 H 6.470621 4.486010 4.493740 2.329025 3.873604 40 H 6.910523 2.573424 2.606446 5.833408 5.183469 41 H 8.348627 5.187932 2.590097 4.760245 5.460956 42 H 5.864598 3.388144 6.100471 4.883940 2.130338 43 H 2.453822 6.789137 11.090144 6.193775 6.699901 44 H 8.045492 6.330028 7.073685 4.634137 3.130760 45 H 4.441692 8.666976 12.657844 7.060173 7.985181 46 H 4.893054 7.386566 10.135367 3.942111 5.942197 47 H 6.784519 10.817282 14.517738 8.512151 9.637985 48 H 7.108814 9.843558 12.398720 6.192851 8.047459 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933853 2.250279 0.000000 9 N 7.605815 10.630797 12.598775 0.000000 10 C 3.215014 2.983340 4.495781 10.344971 0.000000 11 C 2.490622 4.463422 5.935307 10.035327 1.559847 12 C 3.543465 2.433346 3.607523 10.356014 1.545744 13 C 4.661413 3.415416 4.392575 11.794261 1.534859 14 C 3.023480 5.387398 7.021132 10.088733 2.551157 15 C 1.293053 4.906081 6.489264 8.861457 2.556738 16 C 5.502451 4.282515 4.641586 12.885321 2.569404 17 C 5.495091 3.710589 4.731080 12.199188 2.548880 18 C 1.379797 5.995188 7.735617 6.861010 4.432522 19 C 6.832973 5.202633 5.187307 14.186491 3.859096 20 C 6.827687 4.728592 5.264724 13.556333 3.840253 21 C 6.021338 2.196512 1.319624 12.187621 3.601377 22 C 2.309339 6.495598 7.940828 7.767778 4.814543 23 C 7.381510 5.363369 5.456885 14.468214 4.325069 24 C 2.456619 6.692312 8.566929 5.386746 5.534371 25 C 6.387549 1.319986 1.353158 11.659557 4.129268 26 C 3.740777 7.885858 9.651176 4.826643 6.826387 27 C 2.828673 6.456204 8.512942 4.829998 5.574917 28 C 4.874027 8.728349 10.560942 3.505541 7.917669 29 C 4.211918 7.456853 9.528331 3.508449 6.863778 30 C 5.066707 8.540217 10.508225 2.591493 7.937987 31 C 6.466828 9.667190 11.640318 1.157089 9.257720 32 H 3.324383 4.975822 6.088878 10.929000 2.141265 33 H 2.921886 2.735605 4.161719 9.370433 2.157145 34 H 4.010921 3.305702 3.916771 11.028426 2.189816 35 H 2.789733 5.287375 7.162959 9.298833 2.822642 36 H 4.059119 5.511297 6.980786 11.047468 2.769216 37 H 3.259916 6.392844 7.979886 10.142313 3.499807 38 H 3.770642 1.950287 4.081799 9.653530 1.941776 39 H 5.273540 3.574484 4.984763 11.504379 2.711062 40 H 7.560409 6.030724 5.727834 15.020421 4.719813 41 H 7.576279 5.313135 5.863311 13.978933 4.712511 42 H 6.363918 3.225818 2.147385 12.788512 4.007218 43 H 3.351265 7.356618 8.685037 7.736097 5.834636 44 H 7.100955 2.100451 2.148386 11.829694 4.965669 45 H 4.100859 8.318352 9.928698 5.628261 7.126475 46 H 2.444749 5.689852 7.832204 5.650219 4.780676 47 H 5.840289 9.688386 11.446328 3.484483 8.901490 48 H 4.840825 7.570316 9.703550 3.489457 7.181942 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530061 0.000000 14 C 1.531629 3.902239 3.082167 0.000000 15 C 1.507609 2.899895 3.873272 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844204 4.480138 17 C 3.563009 3.644049 1.393744 3.627392 4.918466 18 C 3.675399 4.422617 5.905069 4.278555 2.219602 19 C 4.432175 4.393484 2.446658 4.862204 5.814053 20 C 4.733287 4.804582 2.435015 4.684627 6.165404 21 C 4.900758 2.535536 3.615899 6.121882 5.427466 22 C 3.916007 4.576062 6.192785 4.752213 2.437116 23 C 5.060804 5.081194 2.790246 5.191199 6.517449 24 C 4.939408 5.530780 7.036631 5.330406 3.584172 25 C 5.646417 3.479898 4.221145 6.572845 6.157396 26 C 6.166606 6.682103 8.333418 6.593431 4.727559 27 C 5.211164 5.747843 7.034551 5.380268 4.114447 28 C 7.354620 7.797372 9.430521 7.667551 5.972630 29 C 6.571060 7.010553 8.300519 6.648707 5.498394 30 C 7.532648 7.944695 9.420310 7.695684 6.299093 31 C 8.911417 9.267225 10.721582 9.006380 7.714854 32 H 1.093124 2.826302 2.624749 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141506 2.579860 34 H 2.758333 1.088596 2.834570 4.233025 3.100822 35 H 2.162070 4.168411 3.552931 1.089488 2.739091 36 H 2.173475 4.245185 2.716283 1.091656 3.442573 37 H 2.164986 4.701468 4.021584 1.092157 2.716924 38 H 3.223483 2.416014 2.742482 3.769916 3.755750 39 H 3.750590 3.880420 2.126387 3.626153 4.949023 40 H 5.142543 5.073632 3.421957 5.642344 6.450190 41 H 5.617354 5.715877 3.420722 5.387358 7.026751 42 H 5.086879 2.874596 3.923984 6.397661 5.602754 43 H 4.950646 5.457023 7.195030 5.791830 3.496425 44 H 6.496961 4.463366 5.019259 7.290397 7.000797 45 H 6.353400 6.877788 8.607194 6.892668 4.856992 46 H 4.553388 5.128064 6.179789 4.627277 3.701634 47 H 8.295333 8.709897 10.418305 8.638845 6.870416 48 H 7.031995 7.427408 8.542406 6.982379 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627023 6.821510 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729295 4.310794 6.798858 4.487935 4.987972 22 C 6.646702 7.297453 1.365057 7.992968 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798469 1.474481 9.249582 9.165308 25 C 4.861943 4.345255 7.250921 5.529766 5.066669 26 C 9.112485 9.156489 2.509589 10.475904 10.518608 27 C 8.083717 7.567622 2.480818 9.389347 8.941245 28 C 10.302028 10.145728 3.778048 11.659431 11.522399 29 C 9.400970 8.732638 3.759061 10.690188 10.097035 30 C 10.435950 9.960621 4.269541 11.761412 11.335899 31 C 11.783959 11.180486 5.703927 13.095582 12.546965 32 H 2.732620 3.834482 4.309850 3.952147 4.793974 33 H 4.128557 4.489984 3.600766 5.458343 5.742155 34 H 2.888386 4.132015 4.740886 4.163713 5.122272 35 H 4.573345 3.848964 4.086573 5.597091 5.005714 36 H 3.398202 2.998779 5.344250 4.179524 3.846824 37 H 4.559796 4.625171 4.298083 5.519360 5.571657 38 H 4.022767 2.918530 4.926477 5.081351 4.236774 39 H 3.344957 1.082604 6.620735 3.863494 2.147659 40 H 2.150446 3.863213 8.629092 1.082296 3.405801 41 H 3.832449 2.164096 8.927927 3.393704 1.083075 42 H 3.660733 4.801618 7.060723 4.346279 5.358933 43 H 7.565801 8.337007 2.207954 8.900164 9.581537 44 H 5.748209 4.895775 7.966438 6.310717 5.522861 45 H 9.241568 9.551495 2.739006 10.604809 10.885638 46 H 7.313432 6.601671 2.664370 8.576624 7.966105 47 H 11.237187 11.178222 4.653450 12.602208 12.552821 48 H 9.734351 8.808972 4.626269 10.970957 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868485 0.000000 23 C 5.043299 8.835295 0.000000 24 C 7.775653 2.538227 9.791868 0.000000 25 C 2.087990 7.680936 5.595077 7.925373 0.000000 26 C 8.844709 3.029945 11.092074 1.398755 9.069911 27 C 7.889188 3.766724 9.742779 1.398227 7.678666 28 C 9.864781 4.410949 12.192869 2.419302 9.875410 29 C 9.015196 4.948611 10.974844 2.418631 8.610362 30 C 9.945653 5.212611 12.144157 2.795255 9.669845 31 C 11.167791 6.623553 13.418108 4.229659 10.739254 32 H 4.940912 4.218814 4.815516 5.690457 6.035509 33 H 3.203849 3.832665 6.120533 4.605612 3.871774 34 H 2.648080 4.578722 5.108109 5.994925 4.136968 35 H 6.393204 4.854219 5.749675 4.886785 6.519104 36 H 6.153587 5.777892 4.341769 6.391556 6.577648 37 H 7.003246 4.628225 5.943326 5.360822 7.591874 38 H 3.702623 5.675484 5.133689 5.598722 3.171076 39 H 4.708110 7.286807 3.369636 7.427941 4.306937 40 H 4.986887 8.486813 2.159289 9.959129 6.266763 41 H 5.781232 9.433180 2.138943 9.846524 5.544518 42 H 1.080659 6.923234 5.139259 8.155098 3.146952 43 H 7.607679 1.079181 9.805849 2.942458 8.489474 44 H 3.132015 8.509069 6.182831 8.500622 1.080530 45 H 9.029504 2.734909 11.337364 2.159060 9.482368 46 H 7.255336 4.024907 8.833429 2.140990 6.933372 47 H 10.735309 5.073702 13.185218 3.402322 10.807190 48 H 9.313667 5.888648 11.124708 3.401640 8.674744 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073755 7.511009 8.384841 33 H 5.709588 4.866069 6.793964 6.099904 6.965684 34 H 7.037265 6.422611 8.245249 7.725846 8.553169 35 H 6.208862 4.685989 7.148633 5.868619 7.006727 36 H 7.673276 6.362475 8.730093 7.598738 8.701652 37 H 6.500615 5.568206 7.600427 6.816584 7.742332 38 H 6.934392 5.214782 7.774892 6.282911 7.495167 39 H 8.815342 7.018254 9.696795 8.090660 9.378244 40 H 11.126209 10.208070 12.358850 11.536316 12.551051 41 H 11.224222 9.494979 12.156488 10.573959 11.864487 42 H 9.154323 8.433534 10.255834 9.616155 10.469733 43 H 2.921026 4.307776 4.254800 5.307918 5.290328 44 H 9.644673 8.103541 10.338596 8.912504 10.006124 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282720 3.277217 0.000000 34 H 9.915828 2.613045 1.778631 0.000000 35 H 8.253182 3.057150 4.231614 4.726587 0.000000 36 H 9.984728 2.502766 4.713976 4.540454 1.774279 37 H 9.057429 2.480724 4.851978 4.875155 1.772862 38 H 8.660192 4.038193 2.586018 3.467530 3.459951 39 H 10.528914 4.291888 4.529119 4.591825 3.529985 40 H 13.912163 4.480255 6.133129 4.639572 6.470651 41 H 13.013106 5.771299 6.598839 6.125001 5.566024 42 H 11.739030 4.899324 3.588778 2.548362 6.825079 43 H 6.630667 5.153878 4.677161 5.364077 5.908645 44 H 10.977104 6.968150 4.766741 5.188992 7.119648 45 H 4.581282 6.841820 5.931475 7.069527 6.667486 46 H 4.598915 5.560689 4.360123 5.905342 3.838126 47 H 2.670947 8.953417 7.691483 9.091738 8.164361 48 H 2.672875 8.037533 6.577097 8.241398 6.090539 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971630 4.804888 0.000000 39 H 3.128701 4.680004 2.435969 0.000000 40 H 4.990813 6.172187 6.056490 4.945695 0.000000 41 H 4.505571 6.271617 4.790541 2.501493 4.290932 42 H 6.420803 7.176782 4.530114 5.371937 4.624069 43 H 6.813191 5.588191 6.670876 8.347801 9.325425 44 H 7.261043 8.340696 3.696194 4.694884 7.081766 45 H 7.979192 6.701688 7.471981 9.322000 11.165785 46 H 5.535932 4.965317 4.288065 5.996062 9.448510 47 H 9.713281 8.508954 8.810430 10.755623 13.263515 48 H 7.846807 7.236340 6.354698 8.060407 11.875629 41 42 43 44 45 41 H 0.000000 42 H 6.240423 0.000000 43 H 10.477866 7.589873 0.000000 44 H 5.812847 4.161989 9.319750 0.000000 45 H 11.661213 9.215416 2.264171 10.139517 0.000000 46 H 8.474617 7.866718 4.773329 7.332966 4.286454 47 H 13.207990 11.078417 4.708020 11.277715 2.455120 48 H 10.516646 10.006857 6.327833 8.855350 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748973 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2999677442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000035 -0.000106 -0.000020 Rot= 1.000000 -0.000047 -0.000008 0.000006 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1342 227. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000968 -0.000000317 2 9 0.000000230 -0.000000893 -0.000000028 3 9 0.000000336 0.000000251 -0.000000021 4 8 -0.000000248 0.000000338 0.000000367 5 7 -0.000000062 -0.000000793 0.000000557 6 7 -0.000000239 -0.000000046 -0.000000336 7 7 -0.000000227 0.000000061 0.000001474 8 7 -0.000000080 -0.000000543 0.000001862 9 7 -0.000000045 0.000001036 -0.000000020 10 6 0.000000283 0.000000314 -0.000000437 11 6 0.000000104 -0.000000283 -0.000000332 12 6 0.000000082 -0.000000371 0.000000581 13 6 0.000000048 -0.000000098 0.000000415 14 6 0.000000054 0.000000339 -0.000000921 15 6 0.000000266 -0.000000259 -0.000001026 16 6 0.000000057 -0.000000255 -0.000000481 17 6 -0.000000318 0.000000494 -0.000000184 18 6 0.000000322 -0.000000237 -0.000000409 19 6 0.000000085 -0.000000340 -0.000000184 20 6 0.000000232 0.000000643 0.000000088 21 6 -0.000000243 -0.000000145 0.000001215 22 6 0.000000068 -0.000000871 -0.000000761 23 6 -0.000000565 0.000000050 -0.000000015 24 6 -0.000000020 -0.000000017 -0.000000290 25 6 -0.000000178 0.000000041 0.000001463 26 6 0.000000022 -0.000000273 -0.000000437 27 6 0.000000111 0.000000562 -0.000000361 28 6 0.000000167 0.000000075 -0.000000463 29 6 -0.000000226 0.000000722 -0.000000015 30 6 -0.000000027 0.000000500 -0.000000093 31 6 -0.000000257 0.000000770 0.000000106 32 1 0.000000098 -0.000000406 -0.000000663 33 1 0.000000007 -0.000000498 0.000000489 34 1 0.000000040 -0.000000848 0.000000241 35 1 0.000000021 0.000000648 -0.000000785 36 1 0.000000064 0.000000451 -0.000000924 37 1 0.000000127 0.000000212 -0.000001296 38 1 -0.000000067 0.000000481 0.000000494 39 1 -0.000000098 0.000000860 0.000000201 40 1 0.000000096 -0.000000663 -0.000000223 41 1 -0.000000154 0.000000951 0.000000122 42 1 0.000000000 -0.000001184 0.000001012 43 1 0.000000240 -0.000001141 -0.000000610 44 1 -0.000000264 0.000000319 0.000001915 45 1 0.000000158 -0.000000614 -0.000000557 46 1 -0.000000059 0.000000647 -0.000000086 47 1 0.000000043 -0.000000158 -0.000000396 48 1 -0.000000133 0.000001142 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000544 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 0.000000069 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 42 74 75 DE= -6.24D-08 DEPred=-6.19D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.77D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00015 0.00131 0.00328 0.00466 0.00549 Eigenvalues --- 0.00919 0.00972 0.01155 0.01528 0.01696 Eigenvalues --- 0.01854 0.01937 0.02021 0.02121 0.02126 Eigenvalues --- 0.02173 0.02193 0.02201 0.02214 0.02231 Eigenvalues --- 0.02235 0.02238 0.02255 0.02270 0.02293 Eigenvalues --- 0.02304 0.02316 0.02349 0.02383 0.02503 Eigenvalues --- 0.02557 0.02841 0.02907 0.03904 0.04880 Eigenvalues --- 0.04905 0.05017 0.05497 0.05605 0.05683 Eigenvalues --- 0.05846 0.05926 0.06407 0.06460 0.06979 Eigenvalues --- 0.07558 0.08329 0.08440 0.09411 0.12416 Eigenvalues --- 0.14279 0.15115 0.15445 0.15936 0.15996 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16016 Eigenvalues --- 0.16036 0.16083 0.16136 0.16782 0.17186 Eigenvalues --- 0.18041 0.18973 0.20600 0.22012 0.22229 Eigenvalues --- 0.22823 0.23066 0.23231 0.24085 0.24128 Eigenvalues --- 0.24473 0.24737 0.24870 0.24994 0.25072 Eigenvalues --- 0.25333 0.25797 0.26232 0.26704 0.27640 Eigenvalues --- 0.27993 0.28705 0.29324 0.30043 0.31545 Eigenvalues --- 0.32265 0.32743 0.33892 0.34569 0.34625 Eigenvalues --- 0.34723 0.34780 0.34951 0.35081 0.35238 Eigenvalues --- 0.35513 0.35541 0.35581 0.35632 0.35687 Eigenvalues --- 0.35725 0.35781 0.35878 0.36006 0.36187 Eigenvalues --- 0.36494 0.40659 0.42416 0.42461 0.42885 Eigenvalues --- 0.43323 0.44005 0.44900 0.46349 0.46606 Eigenvalues --- 0.47021 0.47128 0.47771 0.48011 0.48152 Eigenvalues --- 0.48863 0.49356 0.50323 0.50943 0.52369 Eigenvalues --- 0.52928 0.53131 0.55277 0.56542 0.61646 Eigenvalues --- 0.63770 0.66627 1.30245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.93579439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.02962 -0.02962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016131 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00001 0.00001 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00001 -0.00001 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00001 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00001 0.00001 2.74267 R9 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00001 0.00001 2.94769 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00001 2.90047 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63380 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 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3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00225 D99 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00001 -0.00001 -0.00001 -3.13490 D102 0.01528 -0.00000 -0.00001 -0.00002 -0.00003 0.01525 D103 0.00576 0.00000 -0.00000 -0.00001 -0.00001 0.00575 D104 -3.12727 -0.00000 -0.00001 -0.00002 -0.00002 -3.12729 D105 3.13583 0.00000 0.00001 0.00001 0.00001 3.13585 D106 -0.00429 0.00000 0.00001 0.00001 0.00002 -0.00427 D107 -0.00483 0.00000 0.00000 0.00001 0.00001 -0.00482 D108 3.13823 -0.00000 0.00000 0.00001 0.00001 3.13825 D109 -0.00283 -0.00000 0.00000 0.00000 0.00001 -0.00282 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D111 3.13032 0.00000 0.00001 0.00001 0.00002 3.13033 D112 -0.00724 0.00000 0.00000 0.00001 0.00001 -0.00723 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00001 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00001 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00001 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000781 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-8.611851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739668 -1.759704 2.566661 2 9 0 -3.543523 -1.054964 1.754606 3 9 0 -7.013376 -1.082307 -1.381566 4 8 0 -0.862309 0.244517 -1.287182 5 7 0 -2.099137 2.037812 0.691531 6 7 0 1.536908 -1.035397 0.247038 7 7 0 -1.809805 2.731315 -0.433529 8 7 0 -3.459732 3.749978 0.708317 9 7 0 8.612208 1.017311 -1.643717 10 6 0 -1.549001 -0.227364 -0.153786 11 6 0 -0.892893 -1.582411 0.254263 12 6 0 -1.400961 0.801076 0.990645 13 6 0 -3.031318 -0.457743 -0.478535 14 6 0 -0.803441 -2.536923 -0.940221 15 6 0 0.470518 -1.411084 0.874459 16 6 0 -3.957887 -0.859271 0.478533 17 6 0 -3.517250 -0.278586 -1.772482 18 6 0 2.641108 -0.991981 1.073297 19 6 0 -5.295877 -1.076202 0.210971 20 6 0 -4.853163 -0.484154 -2.093927 21 6 0 -3.086688 2.660236 1.352295 22 6 0 2.395877 -1.350521 2.367396 23 6 0 -5.720519 -0.879342 -1.091670 24 6 0 3.935196 -0.570499 0.506037 25 6 0 -2.653102 3.745289 -0.378128 26 6 0 5.119425 -0.637488 1.247409 27 6 0 3.986004 -0.089533 -0.805883 28 6 0 6.322547 -0.229740 0.699605 29 6 0 5.185241 0.319847 -1.363310 30 6 0 6.361225 0.252893 -0.611934 31 6 0 7.606830 0.675943 -1.183782 32 1 0 -1.543569 -2.021493 1.015015 33 1 0 -0.341236 1.025319 1.121131 34 1 0 -1.805902 0.414170 1.924116 35 1 0 -0.140018 -2.123263 -1.698996 36 1 0 -1.788603 -2.697608 -1.382205 37 1 0 -0.408839 -3.503358 -0.619129 38 1 0 -1.035626 1.201930 -1.363752 39 1 0 -2.814059 0.022606 -2.538535 40 1 0 -5.978624 -1.386692 0.991239 41 1 0 -5.223658 -0.343355 -3.101875 42 1 0 -3.491304 2.291370 2.283985 43 1 0 3.081616 -1.391245 3.199704 44 1 0 -2.681168 4.504565 -1.146409 45 1 0 5.108563 -1.019070 2.262041 46 1 0 3.068427 -0.041575 -1.378848 47 1 0 7.236011 -0.285841 1.280244 48 1 0 5.216817 0.693357 -2.380360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416086 0.000000 3 F 8.726801 4.677200 0.000000 4 O 4.629831 4.257936 6.293249 0.000000 5 N 5.098633 3.575142 6.179208 2.942950 0.000000 6 N 2.557511 5.299426 8.704132 3.122220 4.781528 7 N 5.972454 4.704213 6.520709 2.794752 1.352930 8 N 7.172517 4.918253 6.351927 4.797591 2.187010 9 N 9.349651 12.790805 15.768195 9.512665 11.010346 10 C 3.871292 2.881838 5.665489 1.406700 2.479563 11 C 2.836173 3.091127 6.355026 2.390533 3.840865 12 C 3.691032 2.935829 6.377595 2.405909 1.451356 13 C 5.018831 2.367687 4.130657 2.419024 2.909607 14 C 3.909409 4.119022 6.393277 2.803614 5.026892 15 C 1.748578 4.124803 7.823453 3.031523 4.304820 16 C 5.219012 1.355859 3.584094 3.730777 3.448682 17 C 6.256455 3.611620 3.608556 2.749157 3.667165 18 C 2.536731 6.222363 9.962107 4.401672 5.638733 19 C 6.514926 2.335381 2.342224 4.862641 4.488559 20 C 7.391067 4.105141 2.351971 4.136267 4.658727 21 C 5.970893 3.764740 6.074496 4.213122 1.341372 22 C 1.717604 5.978238 10.132162 5.149355 5.873200 23 C 7.476125 3.587679 1.340415 4.990339 4.980361 24 C 3.983940 7.597688 11.121881 5.186130 6.576540 25 C 7.105464 5.327648 6.582140 4.035929 2.089623 26 C 4.709784 8.687819 12.422329 6.556160 7.718412 27 C 4.970133 8.011362 11.059085 4.883583 6.617914 28 C 6.082370 9.956573 13.524237 7.469565 8.721618 29 C 6.287473 9.370316 12.278951 6.048499 7.761182 30 C 6.764312 10.267182 13.463099 7.255031 8.744294 31 C 8.194884 11.660212 14.726880 8.480752 9.978842 32 H 2.772961 2.341151 6.045202 3.301367 4.109897 33 H 3.318774 3.870853 7.431220 2.584790 2.073624 34 H 3.408595 2.281757 6.347028 3.351355 2.059482 35 H 4.370567 4.965126 6.958980 2.509517 5.183369 36 H 4.781774 3.951911 5.468771 3.085960 5.178901 37 H 3.809023 4.632007 7.075500 3.833861 5.939654 38 H 5.231739 4.594265 6.399340 0.975983 2.460475 39 H 6.470598 4.486014 4.493736 2.329046 3.873692 40 H 6.910611 2.573420 2.606447 5.833413 5.183384 41 H 8.348630 5.187933 2.590097 4.760259 5.460999 42 H 5.864489 3.388351 6.101061 4.884102 2.130336 43 H 2.453818 6.789246 11.090191 6.193739 6.699968 44 H 8.045501 6.329922 7.073646 4.634229 3.130760 45 H 4.441685 8.667027 12.657854 7.060095 7.985109 46 H 4.893069 7.386702 10.135378 3.942200 5.942562 47 H 6.784512 10.817343 14.517734 8.512094 9.637994 48 H 7.108824 9.843684 12.398717 6.192921 8.047811 6 7 8 9 10 6 N 0.000000 7 N 5.084465 0.000000 8 N 6.933903 2.250277 0.000000 9 N 7.605816 10.631120 12.598860 0.000000 10 C 3.215030 2.983297 4.495928 10.345013 0.000000 11 C 2.490624 4.463409 5.935419 10.035328 1.559850 12 C 3.543538 2.433361 3.607529 10.356166 1.545745 13 C 4.661420 3.415291 4.392844 11.794284 1.534862 14 C 3.023474 5.387378 7.021302 10.088703 2.551157 15 C 1.293053 4.906136 6.489301 8.861457 2.556743 16 C 5.502489 4.282338 4.641781 12.885371 2.569409 17 C 5.495065 3.710481 4.731490 12.199167 2.548883 18 C 1.379799 5.995339 7.735608 6.861010 4.432537 19 C 6.833002 5.202429 5.187561 14.186525 3.859099 20 C 6.827664 4.728445 5.265177 13.556301 3.840257 21 C 6.021374 2.196509 1.319624 12.187677 3.601527 22 C 2.309339 6.495716 7.940768 7.767781 4.814551 23 C 7.381514 5.363178 5.457263 14.468210 4.325074 24 C 2.456623 6.692518 8.566937 5.386745 5.534396 25 C 6.387643 1.319985 1.353158 11.659793 4.129327 26 C 3.740789 7.885976 9.651032 4.826645 6.826380 27 C 2.828669 6.456565 8.513145 4.829993 5.574990 28 C 4.874037 8.728516 10.560834 3.505544 7.917673 29 C 4.211917 7.457234 9.528536 3.508445 6.863848 30 C 5.066710 8.540499 10.508276 2.591493 7.938024 31 C 6.466830 9.667495 11.640384 1.157089 9.257760 32 H 3.324381 4.975776 6.088976 10.928997 2.141267 33 H 2.921988 2.735706 4.161634 9.370625 2.157157 34 H 4.011011 3.305702 3.916751 11.028609 2.189803 35 H 2.789728 5.287393 7.163143 9.298801 2.822648 36 H 4.059113 5.511229 6.980998 11.047437 2.769211 37 H 3.259909 6.392832 7.980034 10.142264 3.499806 38 H 3.770705 1.950304 4.081949 9.653661 1.941766 39 H 5.273491 3.574449 4.985203 11.504335 2.711067 40 H 7.560454 6.030506 5.728022 15.020472 4.719817 41 H 7.576239 5.313009 5.863819 13.978871 4.712514 42 H 6.363918 3.225814 2.147386 12.788474 4.007404 43 H 3.351266 7.356758 8.684954 7.736105 5.834649 44 H 7.101060 2.100449 2.148388 11.829987 4.965709 45 H 4.100880 8.318371 9.928422 5.628261 7.126442 46 H 2.444737 5.690316 7.832560 5.650212 4.780789 47 H 5.840301 9.688500 11.446128 3.484490 8.901477 48 H 4.840820 7.570789 9.703884 3.489451 7.182037 11 12 13 14 15 11 C 0.000000 12 C 2.545860 0.000000 13 C 2.524824 2.530055 0.000000 14 C 1.531629 3.902244 3.082139 0.000000 15 C 1.507609 2.899928 3.873281 2.486674 0.000000 16 C 3.157122 3.091420 1.391306 3.844205 4.480181 17 C 3.562991 3.644066 1.393745 3.627328 4.918449 18 C 3.675402 4.422692 5.905083 4.278553 2.219604 19 C 4.432200 4.393453 2.446658 4.862194 5.814092 20 C 4.733276 4.804591 2.435016 4.684564 6.165394 21 C 4.900864 2.535536 3.616186 6.122035 5.427494 22 C 3.916007 4.576111 6.192804 4.752212 2.437117 23 C 5.060812 5.081183 2.790248 5.191163 6.517465 24 C 4.939413 5.530881 7.036649 5.330400 3.584176 25 C 5.646472 3.479911 4.221210 6.572928 6.157447 26 C 6.166619 6.682128 8.333416 6.593476 4.727567 27 C 5.211163 5.748051 7.034596 5.380199 4.114449 28 C 7.354632 7.797427 9.430524 7.667582 5.972637 29 C 6.571060 7.010759 8.300562 6.648643 5.498395 30 C 7.532653 7.944828 9.420332 7.695666 6.299096 31 C 8.911421 9.267368 10.721606 9.006358 7.714856 32 H 1.093122 2.826275 2.624768 2.153231 2.109242 33 H 2.802863 1.091022 3.463372 4.141542 2.579893 34 H 2.758320 1.088596 2.834539 4.233001 3.100873 35 H 2.162074 4.168442 3.552900 1.089488 2.739092 36 H 2.173474 4.245171 2.716239 1.091656 3.442572 37 H 2.164984 4.701471 4.021558 1.092157 2.716925 38 H 3.223492 2.416058 2.742428 3.769922 3.755782 39 H 3.750557 3.880460 2.126390 3.626069 4.948983 40 H 5.142577 5.073591 3.421957 5.642347 6.450245 41 H 5.617335 5.715895 3.420724 5.387282 7.026729 42 H 5.087012 2.874585 3.924376 6.397853 5.602764 43 H 4.950645 5.457080 7.195056 5.791824 3.496426 44 H 6.497006 4.463380 5.019280 7.290468 7.000853 45 H 6.353424 6.877738 8.607178 6.892760 4.857007 46 H 4.553381 5.128351 6.179859 4.627150 3.701632 47 H 8.295348 8.709910 10.418296 8.638901 6.870424 48 H 7.031991 7.427668 8.542464 6.982278 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627072 6.821493 0.000000 19 C 1.381617 2.780969 7.984136 0.000000 20 C 2.749506 1.389333 8.151888 2.420551 0.000000 21 C 3.729528 4.311182 6.798836 4.488218 4.988393 22 C 6.646762 7.297445 1.365057 7.993028 8.555850 23 C 2.360681 2.383025 8.638089 1.384178 1.383112 24 C 7.898412 7.798450 1.474482 9.249622 9.165289 25 C 4.861924 4.345405 7.251001 5.529745 5.066796 26 C 9.112516 9.156458 2.509590 10.475934 10.518581 27 C 8.083787 7.567620 2.480822 9.389399 8.941233 28 C 10.302063 10.145699 3.778049 11.659461 11.522371 29 C 9.401037 8.732634 3.759064 10.690236 10.097018 30 C 10.436000 9.960603 4.269542 11.761449 11.335873 31 C 11.784009 11.180468 5.703927 13.095618 12.546937 32 H 2.732674 3.834486 4.309850 3.952199 4.793990 33 H 4.128531 4.490014 3.600856 5.458319 5.742176 34 H 2.888321 4.132004 4.740996 4.163652 5.122250 35 H 4.573339 3.848887 4.086572 5.597070 5.005635 36 H 3.398180 2.998701 5.344248 4.179491 3.846746 37 H 4.559802 4.625105 4.298080 5.519356 5.571592 38 H 4.022707 2.918466 4.926543 5.081277 4.236699 39 H 3.344958 1.082604 6.620692 3.863493 2.147655 40 H 2.150446 3.863212 8.629154 1.082296 3.405801 41 H 3.832450 2.164096 8.927896 3.393704 1.083075 42 H 3.661133 4.802111 7.060640 4.346770 5.359506 43 H 7.565868 8.337007 2.207955 8.900234 9.581548 44 H 5.748146 4.895869 7.966539 6.310637 5.522922 45 H 9.241588 9.551458 2.739011 10.604835 10.885613 46 H 7.313520 6.601687 2.664374 8.576687 7.966103 47 H 11.237211 11.178185 4.653450 12.602231 12.552787 48 H 9.734429 8.808979 4.626272 10.971010 10.142636 21 22 23 24 25 21 C 0.000000 22 C 6.868415 0.000000 23 C 5.043674 8.835329 0.000000 24 C 7.775646 2.538227 9.791879 0.000000 25 C 2.087990 7.680974 5.595124 7.925493 0.000000 26 C 8.844562 3.029935 11.092078 1.398756 9.069911 27 C 7.889356 3.766735 9.742795 1.398229 7.678968 28 C 9.864668 4.410943 12.192870 2.419303 9.875456 29 C 9.015362 4.948621 10.974855 2.418633 8.610683 30 C 9.945680 5.212613 12.144161 2.795254 9.670035 31 C 11.167831 6.623554 13.418109 4.229657 10.739468 32 H 4.941009 4.218812 4.815552 5.690458 6.035536 33 H 3.203732 3.832699 6.120531 4.605741 3.871788 34 H 2.648057 4.578818 5.108069 5.995059 4.136959 35 H 6.393364 4.854219 5.749624 4.886780 6.519217 36 H 6.153781 5.777891 4.341713 6.391551 6.577724 37 H 7.003376 4.628225 5.943290 5.360812 7.591948 38 H 3.702759 5.675534 5.133609 5.598812 3.171176 39 H 4.708501 7.286774 3.369634 7.427896 4.307161 40 H 4.987112 8.486894 2.159289 9.959188 6.266697 41 H 5.781681 9.433167 2.138943 9.846484 5.544688 42 H 1.080658 6.923094 5.139831 8.155017 3.146953 43 H 7.607588 1.079181 9.805892 2.942459 8.489514 44 H 3.132015 8.509127 6.182807 8.500773 1.080530 45 H 9.029234 2.734890 11.337368 2.159063 9.482249 46 H 7.255644 4.024923 8.833454 2.140990 6.933807 47 H 10.735114 5.073691 13.185215 3.402323 10.807162 48 H 9.313942 5.888661 11.124721 3.401642 8.675185 26 27 28 29 30 26 C 0.000000 27 C 2.408507 0.000000 28 C 1.383419 2.783089 0.000000 29 C 2.781488 1.384372 2.418910 0.000000 30 C 2.406658 2.407602 1.398058 1.397135 0.000000 31 C 3.717926 3.720100 2.452915 2.454207 1.434404 32 H 6.809183 6.133866 8.073762 7.511004 8.384841 33 H 5.709615 4.866342 6.794031 6.100171 6.965855 34 H 7.037334 6.422833 8.245345 7.726069 8.553333 35 H 6.208911 4.685911 7.148668 5.868548 7.006709 36 H 7.673319 6.362412 8.730123 7.598677 8.701635 37 H 6.500683 5.568098 7.600473 6.816483 7.742302 38 H 6.934428 5.214966 7.774949 6.283094 7.495286 39 H 8.815287 7.018228 9.696742 8.090631 9.378201 40 H 11.126258 10.208137 12.358899 11.536379 12.551106 41 H 11.224178 9.494940 12.156439 10.573913 11.864436 42 H 9.154090 8.433630 10.255629 9.616242 10.469673 43 H 2.921005 4.307795 4.254788 5.307935 5.290332 44 H 9.644705 8.103881 10.338680 8.912873 10.006361 45 H 1.084066 3.396518 2.130259 3.865456 3.383310 46 H 3.385104 1.082837 3.865833 2.147503 3.393727 47 H 2.145849 3.866912 1.083838 3.400131 2.153096 48 H 3.865403 2.146344 3.400137 1.083927 2.151978 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282901 3.277183 0.000000 34 H 9.916001 2.612994 1.778632 0.000000 35 H 8.253160 3.057151 4.231687 4.726592 0.000000 36 H 9.984707 2.502766 4.713995 4.540398 1.774278 37 H 9.057392 2.480717 4.852008 4.875130 1.772863 38 H 8.660318 4.038192 2.586119 3.467559 3.459973 39 H 10.528872 4.291876 4.529177 4.591835 3.529883 40 H 13.912216 4.480318 6.133091 4.639501 6.470643 41 H 13.013051 5.771308 6.598871 6.124989 5.565927 42 H 11.738978 4.899464 3.588599 2.548327 6.825265 43 H 6.630670 5.153874 4.677196 5.364185 5.908641 44 H 10.977371 6.968165 4.766779 5.188984 7.119754 45 H 4.581278 6.841840 5.931400 7.069525 6.667582 46 H 4.598912 5.560680 4.360500 5.905620 3.837973 47 H 2.670947 8.953427 7.691497 9.091797 8.164422 48 H 2.672876 8.037524 6.577431 8.241664 6.090425 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971614 4.804900 0.000000 39 H 3.128614 4.679917 2.435928 0.000000 40 H 4.990793 6.172200 6.056416 4.945694 0.000000 41 H 4.505484 6.271534 4.790469 2.501489 4.290933 42 H 6.421063 7.176944 4.530256 5.372397 4.624510 43 H 6.813186 5.588182 6.670935 8.347775 9.325518 44 H 7.261100 8.340763 3.696274 4.695065 7.081643 45 H 7.979280 6.701832 7.471966 9.321939 11.165831 46 H 5.535816 4.965127 4.288332 5.996052 9.448586 47 H 9.713336 8.509040 8.810457 10.755562 13.263558 48 H 7.846710 7.236183 6.354934 8.060391 11.875696 41 42 43 44 45 41 H 0.000000 42 H 6.241019 0.000000 43 H 10.477860 7.589695 0.000000 44 H 5.812953 4.161990 9.319816 0.000000 45 H 11.661174 9.215053 2.264120 10.139428 0.000000 46 H 8.474584 7.866960 4.773355 7.333435 4.286458 47 H 13.207938 11.078122 4.707997 11.277725 2.455114 48 H 10.516600 10.007054 6.327856 8.855852 4.949344 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481679 4.293715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748889 0.0629323 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2887362479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000003 0.000001 -0.000009 Rot= 1.000000 -0.000004 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 3495 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000001376 -0.000001339 2 9 0.000000409 -0.000001793 -0.000000157 3 9 -0.000000300 0.000000136 -0.000000063 4 8 -0.000001453 0.000003469 -0.000000632 5 7 0.000004209 0.000002672 0.000004727 6 7 0.000000838 -0.000000200 0.000000103 7 7 0.000000623 -0.000001962 -0.000000736 8 7 0.000000051 -0.000000822 0.000002055 9 7 -0.000000881 0.000001666 0.000001063 10 6 -0.000001052 -0.000001122 0.000001877 11 6 0.000000052 0.000001811 -0.000001928 12 6 -0.000001613 -0.000001069 -0.000000684 13 6 -0.000000001 0.000000692 -0.000000360 14 6 -0.000000084 0.000000095 -0.000000529 15 6 0.000000507 0.000000362 0.000000203 16 6 0.000000637 -0.000000267 -0.000000695 17 6 0.000000588 0.000000161 0.000000522 18 6 -0.000000282 -0.000000444 -0.000001295 19 6 -0.000000877 -0.000000387 -0.000000836 20 6 -0.000000677 0.000000261 0.000000280 21 6 -0.000003209 -0.000002900 -0.000001647 22 6 0.000000076 -0.000000521 -0.000000178 23 6 0.000000711 0.000000174 0.000000197 24 6 0.000000025 0.000000114 -0.000000909 25 6 0.000000320 -0.000000359 0.000002200 26 6 -0.000000278 -0.000000274 -0.000001390 27 6 -0.000000585 0.000000073 0.000001503 28 6 -0.000000630 0.000000471 -0.000001423 29 6 0.000000747 0.000000767 0.000000784 30 6 -0.000000048 0.000001062 0.000000970 31 6 0.000001324 -0.000000428 -0.000002066 32 1 -0.000001230 -0.000000914 0.000000321 33 1 0.000000336 -0.000000742 -0.000000830 34 1 0.000001306 -0.000000136 0.000000610 35 1 0.000000203 0.000000882 -0.000000602 36 1 0.000000086 0.000000263 -0.000000943 37 1 0.000000384 0.000000027 -0.000001438 38 1 0.000000128 -0.000000830 0.000000883 39 1 0.000000149 0.000001213 0.000000392 40 1 0.000000256 -0.000000574 -0.000000340 41 1 -0.000000029 0.000000978 0.000000365 42 1 0.000000139 -0.000000656 0.000001621 43 1 0.000000079 -0.000000814 -0.000000697 44 1 -0.000000361 0.000000599 0.000002011 45 1 -0.000000001 -0.000000924 -0.000000352 46 1 -0.000000599 0.000000438 -0.000000255 47 1 0.000000161 -0.000000013 -0.000000595 48 1 0.000000055 0.000001142 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004727 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003633 RMS 0.000000707 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 1.69D-09 DEPred=-8.61D-11 R=-1.96D+01 Trust test=-1.96D+01 RLast= 9.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00146 0.00295 0.00320 0.00426 0.00580 Eigenvalues --- 0.00898 0.00987 0.01150 0.01537 0.01701 Eigenvalues --- 0.01856 0.01922 0.02018 0.02120 0.02127 Eigenvalues --- 0.02174 0.02192 0.02198 0.02214 0.02225 Eigenvalues --- 0.02235 0.02237 0.02256 0.02270 0.02295 Eigenvalues --- 0.02304 0.02313 0.02353 0.02369 0.02500 Eigenvalues --- 0.02558 0.02839 0.02946 0.03889 0.04630 Eigenvalues --- 0.04931 0.04974 0.05465 0.05583 0.05682 Eigenvalues --- 0.05787 0.05912 0.06092 0.06491 0.07152 Eigenvalues --- 0.07664 0.08331 0.08359 0.09156 0.12343 Eigenvalues --- 0.12958 0.15080 0.15370 0.15884 0.15996 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16034 0.16069 0.16133 0.16769 0.17212 Eigenvalues --- 0.18041 0.19186 0.20587 0.21682 0.22210 Eigenvalues --- 0.22544 0.22956 0.23217 0.23955 0.24099 Eigenvalues --- 0.24462 0.24690 0.24867 0.24992 0.25082 Eigenvalues --- 0.25175 0.25787 0.26002 0.26966 0.27679 Eigenvalues --- 0.27798 0.28661 0.29240 0.29985 0.31522 Eigenvalues --- 0.31789 0.32319 0.33318 0.34568 0.34629 Eigenvalues --- 0.34741 0.34806 0.34934 0.35069 0.35222 Eigenvalues --- 0.35504 0.35542 0.35566 0.35630 0.35690 Eigenvalues --- 0.35696 0.35750 0.35817 0.36007 0.36113 Eigenvalues --- 0.36286 0.40546 0.42102 0.42460 0.42802 Eigenvalues --- 0.43327 0.43824 0.45142 0.46295 0.46588 Eigenvalues --- 0.47003 0.47123 0.47796 0.47899 0.48164 Eigenvalues --- 0.48826 0.49390 0.50458 0.50814 0.52161 Eigenvalues --- 0.52855 0.53401 0.55220 0.56469 0.61701 Eigenvalues --- 0.63733 0.66360 1.30089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.83339073D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04680 0.96913 -0.01593 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013841 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00001 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00001 -0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74267 -0.00000 -0.00001 -0.00000 -0.00001 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94769 -0.00000 -0.00001 0.00000 -0.00001 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90047 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06570 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63380 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 -0.00000 2.61370 R37 2.04672 -0.00000 -0.00000 0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64327 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61608 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88136 -0.00000 0.00001 0.00000 0.00001 1.88137 A3 2.10052 -0.00000 -0.00002 0.00000 -0.00002 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27581 0.00000 0.00001 -0.00000 0.00001 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00001 0.00000 0.00001 1.87219 A10 1.90349 -0.00000 -0.00001 -0.00000 -0.00001 1.90348 A11 1.92978 -0.00000 -0.00001 0.00000 -0.00001 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92731 0.00000 0.00001 0.00000 0.00001 1.92732 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94797 -0.00000 -0.00001 -0.00000 -0.00001 1.94796 A22 1.89311 0.00000 -0.00001 0.00000 -0.00001 1.89310 A23 1.87616 0.00000 0.00001 0.00000 0.00001 1.87618 A24 1.89476 0.00000 -0.00001 -0.00000 -0.00001 1.89474 A25 1.94204 0.00000 0.00002 0.00000 0.00002 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91994 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93347 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18859 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07778 0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05583 -0.00000 -0.00000 0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07256 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 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2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A80 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A81 2.09183 -0.00000 -0.00000 0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 -0.00000 0.00000 2.09420 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14038 -0.00000 -0.00001 -0.00000 -0.00001 3.14037 A85 3.14109 -0.00000 -0.00003 -0.00000 -0.00003 3.14107 D1 0.00636 0.00000 0.00001 -0.00000 0.00000 0.00636 D2 3.12448 0.00000 0.00001 -0.00000 0.00001 3.12449 D3 -0.00478 -0.00000 -0.00001 0.00000 -0.00001 -0.00479 D4 3.13126 -0.00000 -0.00002 0.00000 -0.00002 3.13124 D5 -2.79990 0.00000 0.00012 -0.00000 0.00012 -2.79978 D6 -0.71865 -0.00000 0.00012 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0.00000 -0.00000 0.00000 -3.13960 D115 3.14108 0.00000 0.00001 0.00000 0.00001 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00001 0.00000 -0.00001 3.13647 D120 -0.00341 0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000671 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-1.706069D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759750 2.566662 2 9 0 -3.543446 -1.055014 1.754648 3 9 0 -7.013410 -1.082249 -1.381405 4 8 0 -0.862330 0.244477 -1.287214 5 7 0 -2.099020 2.037830 0.691483 6 7 0 1.536899 -1.035415 0.247049 7 7 0 -1.809543 2.731369 -0.433519 8 7 0 -3.459838 3.749820 0.707988 9 7 0 8.612167 1.017444 -1.643654 10 6 0 -1.548991 -0.227378 -0.153786 11 6 0 -0.892900 -1.582429 0.254265 12 6 0 -1.400883 0.801083 0.990617 13 6 0 -3.031320 -0.457728 -0.478491 14 6 0 -0.803452 -2.536946 -0.940214 15 6 0 0.470510 -1.411111 0.874466 16 6 0 -3.957857 -0.859282 0.478597 17 6 0 -3.517294 -0.278525 -1.772414 18 6 0 2.641096 -0.992004 1.073309 19 6 0 -5.295857 -1.076200 0.211073 20 6 0 -4.853219 -0.484077 -2.093819 21 6 0 -3.086810 2.660109 1.352027 22 6 0 2.395865 -1.350552 2.367406 23 6 0 -5.720542 -0.879297 -1.091546 24 6 0 3.935180 -0.570504 0.506053 25 6 0 -2.652972 3.745243 -0.378282 26 6 0 5.119434 -0.637629 1.247372 27 6 0 3.985956 -0.089380 -0.805808 28 6 0 6.322548 -0.229849 0.699576 29 6 0 5.185188 0.320031 -1.363226 30 6 0 6.361196 0.252948 -0.611902 31 6 0 7.606795 0.676029 -1.183743 32 1 0 -1.543584 -2.021502 1.015019 33 1 0 -0.341146 1.025299 1.121043 34 1 0 -1.805787 0.414220 1.924121 35 1 0 -0.140028 -2.123287 -1.698990 36 1 0 -1.788614 -2.697631 -1.382198 37 1 0 -0.408851 -3.503381 -0.619121 38 1 0 -1.035536 1.201913 -1.363738 39 1 0 -2.814126 0.022692 -2.538477 40 1 0 -5.978578 -1.386713 0.991354 41 1 0 -5.223749 -0.343241 -3.101750 42 1 0 -3.491577 2.291188 2.283630 43 1 0 3.081601 -1.391264 3.199717 44 1 0 -2.680962 4.504531 -1.146554 45 1 0 5.108594 -1.019351 2.261952 46 1 0 3.068360 -0.041327 -1.378736 47 1 0 7.236032 -0.286055 1.280173 48 1 0 5.216740 0.693664 -2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098627 3.575244 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122241 4.781450 7 N 5.972409 4.704380 6.520920 2.794752 1.352932 8 N 7.172573 4.918223 6.351561 4.797427 2.187009 9 N 9.349650 12.790718 15.768200 9.512656 11.010158 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091069 6.355017 2.390539 3.840854 12 C 3.691030 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118977 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031550 4.304783 16 C 5.218957 1.355860 3.584093 3.730771 3.448747 17 C 6.256457 3.611619 3.608557 2.749143 3.667123 18 C 2.536731 6.222279 9.962091 4.401699 5.638651 19 C 6.514867 2.335384 2.342224 4.862635 4.488624 20 C 7.391056 4.105141 2.351971 4.136254 4.658706 21 C 5.970959 3.764673 6.074132 4.212977 1.341372 22 C 1.717605 5.978146 10.132128 5.149389 5.873146 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983940 7.597604 11.121870 5.186146 6.576424 25 C 7.105462 5.327739 6.582123 4.035829 2.089622 26 C 4.709789 8.687751 12.422321 6.556198 7.718366 27 C 4.970125 8.011259 11.059075 4.883553 6.617691 28 C 6.082374 9.956501 13.524232 7.469592 8.721539 29 C 6.287467 9.370215 12.278945 6.048467 7.760950 30 C 6.764311 10.267096 13.463096 7.255029 8.744134 31 C 8.194884 11.660126 14.726880 8.480745 9.978669 32 H 2.772960 2.341068 6.045166 3.301370 4.109910 33 H 3.318802 3.870902 7.431225 2.584766 2.073611 34 H 3.408562 2.281847 6.347067 3.351357 2.059488 35 H 4.370560 4.965086 6.959023 2.509500 5.183330 36 H 4.781766 3.951889 5.468816 3.085940 5.178909 37 H 3.809007 4.631951 7.075532 3.833854 5.939644 38 H 5.231712 4.594308 6.399428 0.975981 2.460425 39 H 6.470621 4.486010 4.493740 2.329025 3.873603 40 H 6.910532 2.573424 2.606447 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864602 3.388153 6.100481 4.883942 2.130337 43 H 2.453821 6.789149 11.090150 6.193770 6.699907 44 H 8.045486 6.330040 7.073710 4.634142 3.130760 45 H 4.441693 8.666973 12.657843 7.060154 7.985138 46 H 4.893056 7.386585 10.135364 3.942130 5.942266 47 H 6.784520 10.817281 14.517731 8.512134 9.637956 48 H 7.108815 9.843575 12.398713 6.192863 8.047519 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933853 2.250279 0.000000 9 N 7.605814 10.630805 12.598786 0.000000 10 C 3.215014 2.983341 4.495786 10.344972 0.000000 11 C 2.490622 4.463422 5.935311 10.035324 1.559847 12 C 3.543470 2.433346 3.607524 10.356030 1.545744 13 C 4.661411 3.415422 4.392588 11.794258 1.534859 14 C 3.023481 5.387402 7.021138 10.088727 2.551157 15 C 1.293053 4.906079 6.489265 8.861456 2.556738 16 C 5.502452 4.282521 4.641602 12.885323 2.569405 17 C 5.495087 3.710595 4.731095 12.199178 2.548880 18 C 1.379797 5.995184 7.735616 6.861010 4.432522 19 C 6.832973 5.202641 5.187327 14.186490 3.859096 20 C 6.827683 4.728600 5.264743 13.556321 3.840253 21 C 6.021342 2.196512 1.319623 12.187638 3.601380 22 C 2.309339 6.495593 7.940827 7.767781 4.814543 23 C 7.381508 5.363378 5.456907 14.468207 4.325070 24 C 2.456619 6.692309 8.566929 5.386746 5.534371 25 C 6.387546 1.319986 1.353158 11.659564 4.129272 26 C 3.740780 7.885827 9.651142 4.826643 6.826379 27 C 2.828669 6.456240 8.512983 4.829998 5.574928 28 C 4.874029 8.728324 10.560915 3.505542 7.917662 29 C 4.211915 7.456887 9.528371 3.508449 6.863787 30 C 5.066707 8.540221 10.508232 2.591493 7.937988 31 C 6.466827 9.667197 11.640327 1.157089 9.257721 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921892 2.735604 4.161715 9.370455 2.157146 34 H 4.010930 3.305702 3.916771 11.028449 2.189815 35 H 2.789735 5.287380 7.162965 9.298826 2.822641 36 H 4.059119 5.511304 6.980795 11.047461 2.769218 37 H 3.259916 6.392847 7.979891 10.142302 3.499807 38 H 3.770636 1.950290 4.081804 9.653526 1.941776 39 H 5.273535 3.574488 4.984773 11.504365 2.711062 40 H 7.560410 6.030731 5.727855 15.020423 4.719814 41 H 7.576274 5.313143 5.863330 13.978916 4.712511 42 H 6.363923 3.225817 2.147385 12.788534 4.007220 43 H 3.351265 7.356616 8.685038 7.736102 5.834638 44 H 7.100950 2.100451 2.148387 11.829694 4.965674 45 H 4.100865 8.318299 9.928637 5.628261 7.126462 46 H 2.444742 5.689923 7.832279 5.650219 4.780696 47 H 5.840292 9.688345 11.446280 3.484483 8.901479 48 H 4.840821 7.570376 9.703618 3.489456 7.181957 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507608 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733287 4.804582 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615907 6.121885 5.427469 22 C 3.916006 4.576066 6.192786 4.752212 2.437116 23 C 5.060804 5.081194 2.790246 5.191192 6.517450 24 C 4.939407 5.530788 7.036630 5.330405 3.584172 25 C 5.646420 3.479898 4.221156 6.572852 6.157394 26 C 6.166609 6.682091 8.333412 6.593445 4.727561 27 C 5.211160 5.747878 7.034556 5.380249 4.114445 28 C 7.354622 7.797366 9.430515 7.667561 5.972631 29 C 6.571056 7.010586 8.300522 6.648689 5.498391 30 C 7.532646 7.944708 9.420309 7.695679 6.299093 31 C 8.911415 9.267240 10.721580 9.006374 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579860 34 H 2.758330 1.088596 2.834567 4.233022 3.100828 35 H 2.162071 4.168414 3.552925 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626155 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617355 5.715877 3.420722 5.387356 7.026750 42 H 5.086880 2.874595 3.923989 6.397661 5.602757 43 H 4.950645 5.457030 7.195033 5.791827 3.496425 44 H 6.496964 4.463366 5.019271 7.290406 7.000794 45 H 6.353408 6.877759 8.607186 6.892696 4.856997 46 H 4.553380 5.128121 6.179800 4.627240 3.701629 47 H 8.295337 8.709880 10.418296 8.638862 6.870418 48 H 7.031989 7.427455 8.542413 6.982349 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729306 4.310802 6.798862 4.487948 4.987982 22 C 6.646708 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798464 1.474481 9.249583 9.165303 25 C 4.861956 4.345269 7.250916 5.529783 5.066686 26 C 9.112483 9.156481 2.509589 10.475903 10.518600 27 C 8.083724 7.567620 2.480818 9.389351 8.941240 28 C 10.302026 10.145719 3.778048 11.659429 11.522390 29 C 9.400976 8.732634 3.759061 10.690191 10.097028 30 C 10.435952 9.960614 4.269542 11.761412 11.335890 31 C 11.783961 11.180478 5.703927 13.095582 12.546954 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600771 5.458343 5.742156 34 H 2.888382 4.132012 4.740899 4.163709 5.122268 35 H 4.573336 3.848957 4.086575 5.597080 5.005704 36 H 3.398190 2.998780 5.344251 4.179510 3.846821 37 H 4.559790 4.625171 4.298082 5.519353 5.571655 38 H 4.022770 2.918533 4.926469 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660741 4.801622 7.060730 4.346288 5.358939 43 H 7.565809 8.337008 2.207954 8.900172 9.581539 44 H 5.748223 4.895792 7.966430 6.310736 5.522882 45 H 9.241564 9.551486 2.739008 10.604808 10.885632 46 H 7.313444 6.601673 2.664370 8.576631 7.966103 47 H 11.237182 11.178210 4.653450 12.602205 12.552810 48 H 9.734360 8.808970 4.626268 10.970961 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043312 8.835299 0.000000 24 C 7.775659 2.538228 9.791866 0.000000 25 C 2.087989 7.680930 5.595096 7.925369 0.000000 26 C 8.844686 3.029944 11.092070 1.398755 9.069874 27 C 7.889231 3.766727 9.742778 1.398227 7.678703 28 C 9.864764 4.410949 12.192864 2.419302 9.875379 29 C 9.015238 4.948614 10.974841 2.418631 8.610397 30 C 9.945665 5.212613 12.144152 2.795255 9.669847 31 C 11.167806 6.623555 13.418102 4.229659 10.739258 32 H 4.940912 4.218813 4.815519 5.690457 6.035510 33 H 3.203846 3.832665 6.120534 4.605622 3.871771 34 H 2.648081 4.578734 5.108105 5.994940 4.136967 35 H 6.393208 4.854219 5.749664 4.886785 6.519111 36 H 6.153591 5.777891 4.341759 6.391556 6.577658 37 H 7.003249 4.628223 5.943321 5.360820 7.591879 38 H 3.702626 5.675476 5.133693 5.598714 3.171080 39 H 4.708115 7.286803 3.369636 7.427933 4.306948 40 H 4.986901 8.486821 2.159289 9.959132 6.266780 41 H 5.781241 9.433179 2.138943 9.846516 5.544536 42 H 1.080659 6.923241 5.139268 8.155108 3.146952 43 H 7.607685 1.079181 9.805854 2.942459 8.489470 44 H 3.132014 8.509060 6.182854 8.500614 1.080530 45 H 9.029454 2.734906 11.337361 2.159061 9.482305 46 H 7.255408 4.024910 8.833429 2.140989 6.933446 47 H 10.735275 5.073701 13.185212 3.402323 10.807139 48 H 9.313732 5.888651 11.124705 3.401640 8.674809 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511005 8.384840 33 H 5.709572 4.866114 6.793957 6.099947 6.965702 34 H 7.037262 6.422649 8.245252 7.725882 8.553189 35 H 6.208878 4.685968 7.148644 5.868600 7.006723 36 H 7.673290 6.362457 8.730103 7.598721 8.701648 37 H 6.500635 5.568176 7.600441 6.816556 7.742325 38 H 6.934368 5.214797 7.774871 6.282923 7.495161 39 H 8.815330 7.018249 9.696782 8.090652 9.378232 40 H 11.126210 10.208076 12.358850 11.536321 12.551054 41 H 11.224213 9.494970 12.156477 10.573947 11.864474 42 H 9.154305 8.433577 10.255823 9.616198 10.469750 43 H 2.921023 4.307782 4.254800 5.307924 5.290332 44 H 9.644629 8.103575 10.338557 8.912537 10.006120 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282741 3.277208 0.000000 34 H 9.915850 2.613036 1.778631 0.000000 35 H 8.253176 3.057151 4.231622 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540447 1.774279 37 H 9.057420 2.480725 4.851978 4.875152 1.772862 38 H 8.660187 4.038193 2.586021 3.467530 3.459955 39 H 10.528901 4.291893 4.529121 4.591822 3.529981 40 H 13.912165 4.480256 6.133128 4.639568 6.470639 41 H 13.013091 5.771305 6.598840 6.124997 5.566015 42 H 11.739050 4.899321 3.588775 2.548361 6.825081 43 H 6.630671 5.153877 4.677163 5.364092 5.908644 44 H 10.977102 6.968152 4.766739 5.188991 7.119657 45 H 4.581281 6.841829 5.931436 7.069507 6.667516 46 H 4.598915 5.560682 4.360197 5.905396 3.838082 47 H 2.670947 8.953421 7.691463 9.091730 8.164380 48 H 2.672875 8.037526 6.577157 8.241446 6.090506 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128709 4.680008 2.435971 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505570 6.271617 4.790544 2.501493 4.290932 42 H 6.420802 7.176781 4.530116 5.371939 4.624079 43 H 6.813189 5.588185 6.670870 8.347799 9.325435 44 H 7.261058 8.340703 3.696199 4.694898 7.081785 45 H 7.979219 6.701730 7.471946 9.321989 11.165785 46 H 5.535898 4.965262 4.288104 5.996061 9.448518 47 H 9.713299 8.508980 8.810401 10.755608 13.263514 48 H 7.846779 7.236295 6.354725 8.060400 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240429 0.000000 43 H 10.477866 7.589884 0.000000 44 H 5.812870 4.161989 9.319743 0.000000 45 H 11.661207 9.215372 2.264160 10.139447 0.000000 46 H 8.474610 7.866787 4.773336 7.333038 4.286455 47 H 13.207978 11.078389 4.708018 11.277655 2.455118 48 H 10.516633 10.006921 6.327840 8.855415 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992721822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000003 -0.000002 0.000007 Rot= 1.000000 0.000003 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2519 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 -0.000000963 -0.000000696 2 9 0.000000103 -0.000000821 -0.000000300 3 9 -0.000000055 0.000000206 -0.000000077 4 8 -0.000000117 0.000000439 0.000000186 5 7 0.000000159 -0.000000431 0.000000869 6 7 0.000000050 -0.000000073 -0.000000387 7 7 -0.000000348 0.000000031 0.000001192 8 7 -0.000000075 -0.000000341 0.000001493 9 7 -0.000000095 0.000001048 0.000000043 10 6 -0.000000054 0.000000002 0.000000043 11 6 0.000000091 -0.000000178 -0.000000583 12 6 -0.000000051 -0.000000394 0.000000420 13 6 -0.000000089 0.000000039 -0.000000016 14 6 0.000000075 0.000000297 -0.000000912 15 6 0.000000146 -0.000000333 -0.000000553 16 6 0.000000091 -0.000000393 -0.000000131 17 6 0.000000011 0.000000528 0.000000209 18 6 0.000000059 -0.000000260 -0.000000436 19 6 0.000000189 -0.000000314 -0.000000090 20 6 -0.000000082 0.000000582 0.000000039 21 6 -0.000000110 -0.000000733 0.000001216 22 6 0.000000244 -0.000000824 -0.000000602 23 6 -0.000000028 0.000000136 -0.000000035 24 6 0.000000038 -0.000000021 -0.000000341 25 6 -0.000000159 0.000000095 0.000001669 26 6 0.000000073 -0.000000285 -0.000000458 27 6 -0.000000098 0.000000486 -0.000000105 28 6 0.000000019 0.000000024 -0.000000350 29 6 0.000000023 0.000000775 -0.000000043 30 6 0.000000048 0.000000572 -0.000000203 31 6 -0.000000195 0.000000753 -0.000000014 32 1 0.000000127 -0.000000470 -0.000000705 33 1 -0.000000036 -0.000000444 0.000000436 34 1 0.000000063 -0.000000844 0.000000273 35 1 0.000000022 0.000000666 -0.000000766 36 1 0.000000051 0.000000452 -0.000000928 37 1 0.000000132 0.000000224 -0.000001307 38 1 -0.000000123 0.000000479 0.000000563 39 1 -0.000000104 0.000000846 0.000000152 40 1 0.000000093 -0.000000667 -0.000000249 41 1 -0.000000140 0.000000955 0.000000119 42 1 -0.000000032 -0.000001061 0.000001172 43 1 0.000000185 -0.000001098 -0.000000670 44 1 -0.000000263 0.000000297 0.000001912 45 1 0.000000127 -0.000000632 -0.000000610 46 1 -0.000000087 0.000000645 -0.000000117 47 1 0.000000059 -0.000000140 -0.000000404 48 1 -0.000000133 0.000001140 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 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 42 74 76 77 DE= -1.72D-09 DEPred=-1.71D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00109 0.00320 0.00330 0.00477 0.00566 Eigenvalues --- 0.00884 0.01003 0.01188 0.01533 0.01699 Eigenvalues --- 0.01843 0.01891 0.02019 0.02120 0.02127 Eigenvalues --- 0.02174 0.02190 0.02193 0.02214 0.02225 Eigenvalues --- 0.02236 0.02236 0.02257 0.02270 0.02293 Eigenvalues --- 0.02304 0.02316 0.02345 0.02374 0.02509 Eigenvalues --- 0.02558 0.02892 0.02948 0.03910 0.04748 Eigenvalues --- 0.04935 0.05066 0.05495 0.05600 0.05688 Eigenvalues --- 0.05820 0.05909 0.06335 0.06554 0.06916 Eigenvalues --- 0.07519 0.08320 0.08448 0.09416 0.12394 Eigenvalues --- 0.14328 0.15113 0.15442 0.15964 0.15993 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16016 Eigenvalues --- 0.16024 0.16080 0.16131 0.16808 0.17276 Eigenvalues --- 0.18082 0.18995 0.20538 0.22013 0.22198 Eigenvalues --- 0.22779 0.23052 0.23245 0.24052 0.24147 Eigenvalues --- 0.24419 0.24709 0.24846 0.25010 0.25042 Eigenvalues --- 0.25287 0.25803 0.26270 0.26948 0.27753 Eigenvalues --- 0.28040 0.28663 0.29435 0.30178 0.31521 Eigenvalues --- 0.32252 0.32745 0.33883 0.34568 0.34633 Eigenvalues --- 0.34760 0.34776 0.34919 0.35040 0.35245 Eigenvalues --- 0.35513 0.35539 0.35584 0.35627 0.35695 Eigenvalues --- 0.35738 0.35770 0.35860 0.36025 0.36209 Eigenvalues --- 0.36458 0.40176 0.42298 0.42498 0.42900 Eigenvalues --- 0.43361 0.44228 0.44997 0.46311 0.46615 Eigenvalues --- 0.46997 0.47164 0.47794 0.48110 0.48225 Eigenvalues --- 0.48865 0.49364 0.50604 0.51013 0.52376 Eigenvalues --- 0.52914 0.53382 0.55270 0.56500 0.61757 Eigenvalues --- 0.63833 0.66594 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.36022580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96599 0.03401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 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3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 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 0.000017 0.000004 NO Predicted change in Energy=-4.252320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759766 2.566653 2 9 0 -3.543440 -1.055019 1.754649 3 9 0 -7.013416 -1.082246 -1.381391 4 8 0 -0.862336 0.244475 -1.287221 5 7 0 -2.099013 2.037829 0.691482 6 7 0 1.536897 -1.035416 0.247045 7 7 0 -1.809541 2.731366 -0.433524 8 7 0 -3.459818 3.749829 0.707998 9 7 0 8.612166 1.017454 -1.643643 10 6 0 -1.548993 -0.227381 -0.153791 11 6 0 -0.892901 -1.582433 0.254256 12 6 0 -1.400879 0.801079 0.990612 13 6 0 -3.031323 -0.457729 -0.478491 14 6 0 -0.803453 -2.536945 -0.940228 15 6 0 0.470508 -1.411118 0.874458 16 6 0 -3.957856 -0.859284 0.478599 17 6 0 -3.517302 -0.278523 -1.772412 18 6 0 2.641093 -0.992009 1.073306 19 6 0 -5.295858 -1.076201 0.211081 20 6 0 -4.853228 -0.484074 -2.093812 21 6 0 -3.086792 2.660116 1.352034 22 6 0 2.395862 -1.350566 2.367400 23 6 0 -5.720547 -0.879295 -1.091537 24 6 0 3.935178 -0.570503 0.506055 25 6 0 -2.652961 3.745246 -0.378279 26 6 0 5.119426 -0.637601 1.247385 27 6 0 3.985959 -0.089403 -0.805815 28 6 0 6.322540 -0.229819 0.699591 29 6 0 5.185192 0.320009 -1.363231 30 6 0 6.361194 0.252953 -0.611896 31 6 0 7.606794 0.676037 -1.183734 32 1 0 -1.543586 -2.021509 1.015006 33 1 0 -0.341140 1.025292 1.121035 34 1 0 -1.805782 0.414216 1.924117 35 1 0 -0.140027 -2.123283 -1.699001 36 1 0 -1.788615 -2.697628 -1.382213 37 1 0 -0.408853 -3.503381 -0.619138 38 1 0 -1.035541 1.201911 -1.363744 39 1 0 -2.814136 0.022695 -2.538477 40 1 0 -5.978576 -1.386715 0.991364 41 1 0 -5.223762 -0.343237 -3.101741 42 1 0 -3.491553 2.291199 2.283641 43 1 0 3.081597 -1.391284 3.199711 44 1 0 -2.680952 4.504534 -1.146552 45 1 0 5.108581 -1.019301 2.261973 46 1 0 3.068368 -0.041371 -1.378752 47 1 0 7.236020 -0.286002 1.280198 48 1 0 5.216749 0.693623 -2.380243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726752 4.677202 0.000000 4 O 4.629870 4.257932 6.293239 0.000000 5 N 5.098630 3.575249 6.179242 2.942916 0.000000 6 N 2.557510 5.299348 8.704129 3.122245 4.781443 7 N 5.972413 4.704383 6.520921 2.794749 1.352932 8 N 7.172574 4.918236 6.351580 4.797429 2.187009 9 N 9.349651 12.790712 15.768207 9.512661 11.010146 10 C 3.871296 2.881831 5.665485 1.406702 2.479553 11 C 2.836171 3.091068 6.355016 2.390539 3.840854 12 C 3.691032 2.935886 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909613 14 C 3.909399 4.118980 6.393310 2.803599 5.026878 15 C 1.748576 4.124721 7.823434 3.031553 4.304782 16 C 5.218950 1.355860 3.584093 3.730771 3.448751 17 C 6.256456 3.611618 3.608557 2.749142 3.667124 18 C 2.536731 6.222271 9.962090 4.401704 5.638644 19 C 6.514859 2.335384 2.342224 4.862634 4.488629 20 C 7.391053 4.105140 2.351971 4.136254 4.658708 21 C 5.970959 3.764685 6.074147 4.212979 1.341372 22 C 1.717605 5.978137 10.132124 5.149395 5.873144 23 C 7.476081 3.587680 1.340416 4.990328 4.980390 24 C 3.983940 7.597596 11.121872 5.186151 6.576415 25 C 7.105465 5.327746 6.582134 4.035829 2.089622 26 C 4.709789 8.687739 12.422320 6.556200 7.718342 27 C 4.970125 8.011258 11.059082 4.883563 6.617696 28 C 6.082374 9.956489 13.524232 7.469593 8.721516 29 C 6.287468 9.370213 12.278953 6.048477 7.760952 30 C 6.764312 10.267089 13.463101 7.255034 8.744122 31 C 8.194885 11.660119 14.726886 8.480749 9.978657 32 H 2.772960 2.341066 6.045162 3.301369 4.109914 33 H 3.318806 3.870902 7.431226 2.584766 2.073611 34 H 3.408563 2.281848 6.347065 3.351358 2.059488 35 H 4.370559 4.965089 6.959031 2.509496 5.183327 36 H 4.781765 3.951896 5.468822 3.085934 5.178910 37 H 3.809006 4.631952 7.075534 3.833851 5.939644 38 H 5.231718 4.594308 6.399428 0.975981 2.460423 39 H 6.470622 4.486010 4.493740 2.329024 3.873603 40 H 6.910523 2.573424 2.606446 5.833408 5.183478 41 H 8.348628 5.187932 2.590097 4.760245 5.460959 42 H 5.864600 3.388170 6.100501 4.883945 2.130337 43 H 2.453821 6.789139 11.090144 6.193777 6.699907 44 H 8.045489 6.330046 7.073720 4.634141 3.130760 45 H 4.441693 8.666957 12.657839 7.060153 7.985105 46 H 4.893057 7.386589 10.135374 3.942146 5.942286 47 H 6.784519 10.817267 14.517730 8.512133 9.637925 48 H 7.108816 9.843576 12.398724 6.192875 8.047530 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933846 2.250279 0.000000 9 N 7.605814 10.630798 12.598765 0.000000 10 C 3.215013 2.983339 4.495790 10.344971 0.000000 11 C 2.490623 4.463421 5.935315 10.035324 1.559848 12 C 3.543464 2.433346 3.607524 10.356022 1.545744 13 C 4.661412 3.415421 4.392597 11.794261 1.534859 14 C 3.023482 5.387398 7.021143 10.088728 2.551157 15 C 1.293053 4.906078 6.489264 8.861456 2.556739 16 C 5.502450 4.282522 4.641616 12.885322 2.569405 17 C 5.495091 3.710593 4.731105 12.199186 2.548880 18 C 1.379797 5.995181 7.735606 6.861010 4.432522 19 C 6.832971 5.202642 5.187344 14.186491 3.859096 20 C 6.827686 4.728599 5.264758 13.556330 3.840253 21 C 6.021334 2.196511 1.319623 12.187618 3.601385 22 C 2.309339 6.495595 7.940821 7.767781 4.814544 23 C 7.381509 5.363378 5.456924 14.468212 4.325069 24 C 2.456619 6.692304 8.566914 5.386746 5.534371 25 C 6.387541 1.319986 1.353158 11.659549 4.129274 26 C 3.740781 7.885808 9.651109 4.826643 6.826374 27 C 2.828668 6.456250 8.512986 4.829998 5.574933 28 C 4.874030 8.728305 10.560881 3.505541 7.917658 29 C 4.211914 7.456895 9.528371 3.508449 6.863791 30 C 5.066707 8.540214 10.508213 2.591493 7.937988 31 C 6.466827 9.667189 11.640307 1.157089 9.257720 32 H 3.324383 4.975821 6.088887 10.928999 2.141265 33 H 2.921883 2.735606 4.161713 9.370443 2.157146 34 H 4.010924 3.305702 3.916771 11.028438 2.189815 35 H 2.789736 5.287374 7.162968 9.298827 2.822641 36 H 4.059121 5.511299 6.980803 11.047462 2.769217 37 H 3.259918 6.392844 7.979896 10.142305 3.499807 38 H 3.770639 1.950286 4.081803 9.653529 1.941776 39 H 5.273540 3.574484 4.984781 11.504376 2.711061 40 H 7.560407 6.030733 5.727873 15.020421 4.719814 41 H 7.576279 5.313141 5.863344 13.978928 4.712511 42 H 6.363914 3.225817 2.147385 12.788511 4.007226 43 H 3.351265 7.356621 8.685033 7.736103 5.834639 44 H 7.100945 2.100451 2.148387 11.829681 4.965674 45 H 4.100868 8.318270 9.928591 5.628260 7.126454 46 H 2.444738 5.689949 7.832301 5.650219 4.780706 47 H 5.840293 9.688319 11.446235 3.484483 8.901473 48 H 4.840819 7.570393 9.703630 3.489456 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902238 3.082166 0.000000 15 C 1.507609 2.899895 3.873272 2.486674 0.000000 16 C 3.157090 3.091455 1.391306 3.844200 4.480137 17 C 3.563010 3.644048 1.393744 3.627393 4.918467 18 C 3.675400 4.422617 5.905069 4.278557 2.219603 19 C 4.432173 4.393485 2.446658 4.862200 5.814052 20 C 4.733287 4.804582 2.435015 4.684625 6.165404 21 C 4.900764 2.535537 3.615917 6.121891 5.427467 22 C 3.916006 4.576064 6.192785 4.752212 2.437116 23 C 5.060803 5.081195 2.790246 5.191196 6.517448 24 C 4.939408 5.530780 7.036631 5.330408 3.584172 25 C 5.646421 3.479898 4.221161 6.572853 6.157393 26 C 6.166611 6.682073 8.333409 6.593455 4.727562 27 C 5.211158 5.747881 7.034562 5.380241 4.114444 28 C 7.354624 7.797349 9.430513 7.667569 5.972632 29 C 6.571055 7.010587 8.300527 6.648683 5.498391 30 C 7.532647 7.944700 9.420310 7.695681 6.299093 31 C 8.911415 9.267232 10.721582 9.006376 7.714853 32 H 1.093124 2.826299 2.624748 2.153233 2.109243 33 H 2.802851 1.091021 3.463367 4.141506 2.579857 34 H 2.758332 1.088596 2.834566 4.233024 3.100826 35 H 2.162071 4.168412 3.552929 1.089489 2.739091 36 H 2.173475 4.245184 2.716281 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716923 38 H 3.223482 2.416015 2.742485 3.769917 3.755749 39 H 3.750591 3.880419 2.126387 3.626156 4.949023 40 H 5.142540 5.073633 3.421957 5.642338 6.450189 41 H 5.617355 5.715877 3.420722 5.387358 7.026751 42 H 5.086887 2.874596 3.924001 6.397670 5.602756 43 H 4.950645 5.457029 7.195032 5.791826 3.496425 44 H 6.496965 4.463366 5.019275 7.290405 7.000794 45 H 6.353412 6.877733 8.607180 6.892712 4.857000 46 H 4.553377 5.128136 6.179810 4.627223 3.701626 47 H 8.295339 8.709858 10.418292 8.638875 6.870420 48 H 7.031987 7.427463 8.542421 6.982338 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627022 6.821511 0.000000 19 C 1.381618 2.780970 7.984091 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729319 4.310812 6.798851 4.487963 4.987994 22 C 6.646703 7.297454 1.365057 7.992968 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898362 7.798469 1.474481 9.249581 9.165307 25 C 4.861964 4.345274 7.250910 5.529792 5.066693 26 C 9.112476 9.156483 2.509589 10.475897 10.518602 27 C 8.083727 7.567629 2.480818 9.389354 8.941249 28 C 10.302020 10.145722 3.778048 11.659424 11.522394 29 C 9.400978 8.732644 3.759061 10.690194 10.097038 30 C 10.435950 9.960620 4.269542 11.761412 11.335897 31 C 11.783959 11.180485 5.703928 13.095582 12.546962 32 H 2.732617 3.834482 4.309851 3.952144 4.793975 33 H 4.128557 4.489985 3.600763 5.458343 5.742157 34 H 2.888382 4.132011 4.740891 4.163708 5.122266 35 H 4.573341 3.848963 4.086576 5.597087 5.005711 36 H 3.398196 2.998780 5.344252 4.179517 3.846823 37 H 4.559792 4.625172 4.298085 5.519355 5.571656 38 H 4.022770 2.918532 4.926474 5.081355 4.236777 39 H 3.344957 1.082604 6.620735 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832449 2.164096 8.927927 3.393704 1.083075 42 H 3.660759 4.801635 7.060716 4.346309 5.358955 43 H 7.565803 8.337009 2.207954 8.900165 9.581538 44 H 5.748230 4.895796 7.966425 6.310745 5.522889 45 H 9.241554 9.551486 2.739009 10.604798 10.885632 46 H 7.313451 6.601686 2.664370 8.576638 7.966115 47 H 11.237174 11.178212 4.653450 12.602197 12.552812 48 H 9.734366 8.808982 4.626268 10.970968 10.142655 21 22 23 24 25 21 C 0.000000 22 C 6.868481 0.000000 23 C 5.043326 8.835295 0.000000 24 C 7.775644 2.538228 9.791868 0.000000 25 C 2.087989 7.680929 5.595105 7.925359 0.000000 26 C 8.844654 3.029943 11.092069 1.398755 9.069847 27 C 7.889232 3.766728 9.742784 1.398227 7.678710 28 C 9.864732 4.410949 12.192864 2.419302 9.875352 29 C 9.015236 4.948616 10.974848 2.418631 8.610402 30 C 9.945647 5.212614 12.144156 2.795255 9.669834 31 C 11.167787 6.623556 13.418107 4.229659 10.739245 32 H 4.940920 4.218813 4.815515 5.690457 6.035514 33 H 3.203844 3.832663 6.120535 4.605612 3.871771 34 H 2.648081 4.578730 5.108104 5.994930 4.136968 35 H 6.393211 4.854219 5.749672 4.886787 6.519109 36 H 6.153600 5.777891 4.341765 6.391558 6.577659 37 H 7.003255 4.628223 5.943323 5.360824 7.591880 38 H 3.702626 5.675483 5.133693 5.598718 3.171079 39 H 4.708122 7.286807 3.369636 7.427940 4.306950 40 H 4.986917 8.486812 2.159289 9.959128 6.266790 41 H 5.781252 9.433180 2.138943 9.846523 5.544543 42 H 1.080659 6.923231 5.139287 8.155089 3.146952 43 H 7.607679 1.079181 9.805850 2.942460 8.489471 44 H 3.132014 8.509060 6.182862 8.500605 1.080530 45 H 9.029410 2.734904 11.337357 2.159061 9.482267 46 H 7.255427 4.024912 8.833439 2.140989 6.933471 47 H 10.735232 5.073700 13.185210 3.402323 10.807102 48 H 9.313741 5.888653 11.124715 3.401640 8.674825 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133865 8.073759 7.511003 8.384840 33 H 5.709550 4.866117 6.793936 6.099947 6.965691 34 H 7.037243 6.422650 8.245233 7.725882 8.553179 35 H 6.208888 4.685959 7.148653 5.868593 7.006724 36 H 7.673299 6.362450 8.730111 7.598715 8.701650 37 H 6.500651 5.568166 7.600455 6.816548 7.742328 38 H 6.934365 5.214810 7.774868 6.282935 7.495165 39 H 8.815336 7.018261 9.696789 8.090664 9.378242 40 H 11.126201 10.208077 12.358843 11.536322 12.551051 41 H 11.224219 9.494982 12.156484 10.573960 11.864484 42 H 9.154270 8.433576 10.255788 9.616193 10.469729 43 H 2.921021 4.307785 4.254799 5.307926 5.290333 44 H 9.644604 8.103584 10.338531 8.912543 10.006109 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282729 3.277211 0.000000 34 H 9.915840 2.613042 1.778631 0.000000 35 H 8.253177 3.057151 4.231616 4.726587 0.000000 36 H 9.984724 2.502766 4.713975 4.540450 1.774279 37 H 9.057422 2.480724 4.851976 4.875154 1.772862 38 H 8.660191 4.038193 2.586023 3.467530 3.459951 39 H 10.528911 4.291889 4.529121 4.591821 3.529986 40 H 13.912163 4.480252 6.133129 4.639568 6.470645 41 H 13.013103 5.771300 6.598841 6.124996 5.566022 42 H 11.739027 4.899332 3.588771 2.548361 6.825087 43 H 6.630673 5.153876 4.677164 5.364089 5.908644 44 H 10.977090 6.968155 4.766739 5.188991 7.119654 45 H 4.581281 6.841833 5.931405 7.069479 6.667532 46 H 4.598915 5.560679 4.360213 5.905408 3.838062 47 H 2.670947 8.953423 7.691436 9.091706 8.164392 48 H 2.672875 8.037524 6.577164 8.241451 6.090493 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971632 4.804889 0.000000 39 H 3.128705 4.680007 2.435970 0.000000 40 H 4.990805 6.172180 6.056493 4.945695 0.000000 41 H 4.505571 6.271618 4.790544 2.501493 4.290932 42 H 6.420816 7.176791 4.530117 5.371948 4.624101 43 H 6.813188 5.588184 6.670878 8.347803 9.325425 44 H 7.261056 8.340702 3.696197 4.694899 7.081795 45 H 7.979235 6.701756 7.471938 9.321992 11.165773 46 H 5.535882 4.965238 4.288129 5.996076 9.448523 47 H 9.713311 8.509000 8.810394 10.755613 13.263504 48 H 7.846768 7.236279 6.354743 8.060415 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240444 0.000000 43 H 10.477867 7.589873 0.000000 44 H 5.812876 4.161989 9.319746 0.000000 45 H 11.661210 9.215324 2.264153 10.139410 0.000000 46 H 8.474623 7.866802 4.773339 7.333066 4.286455 47 H 13.207984 11.078343 4.708015 11.277619 2.455118 48 H 10.516649 10.006927 6.327844 8.855435 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748961 0.0629334 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991025010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1277 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1619 967. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000001005 -0.000000683 2 9 0.000000176 -0.000000846 -0.000000084 3 9 0.000000036 0.000000214 -0.000000049 4 8 -0.000000065 0.000000463 0.000000187 5 7 -0.000000347 -0.000000241 0.000000974 6 7 0.000000093 0.000000015 -0.000000526 7 7 0.000000035 0.000000253 0.000001182 8 7 -0.000000087 -0.000000669 0.000001810 9 7 -0.000000201 0.000001005 0.000000083 10 6 0.000000025 -0.000000070 -0.000000068 11 6 0.000000076 -0.000000172 -0.000000547 12 6 0.000000031 -0.000000474 0.000000389 13 6 0.000000073 0.000000058 -0.000000081 14 6 0.000000054 0.000000349 -0.000000902 15 6 -0.000000009 -0.000000346 -0.000000452 16 6 0.000000031 -0.000000356 -0.000000164 17 6 -0.000000106 0.000000519 0.000000037 18 6 0.000000136 -0.000000382 -0.000000393 19 6 -0.000000045 -0.000000349 -0.000000158 20 6 -0.000000030 0.000000586 0.000000099 21 6 -0.000000117 -0.000000630 0.000001302 22 6 0.000000092 -0.000000752 -0.000000561 23 6 -0.000000054 0.000000150 -0.000000108 24 6 0.000000096 -0.000000020 -0.000000387 25 6 -0.000000230 -0.000000076 0.000001409 26 6 0.000000086 -0.000000242 -0.000000425 27 6 -0.000000044 0.000000505 -0.000000183 28 6 -0.000000004 -0.000000032 -0.000000253 29 6 -0.000000169 0.000000770 -0.000000110 30 6 -0.000000074 0.000000510 -0.000000140 31 6 0.000000122 0.000000882 -0.000000137 32 1 0.000000159 -0.000000480 -0.000000654 33 1 0.000000055 -0.000000467 0.000000451 34 1 0.000000034 -0.000000853 0.000000310 35 1 0.000000016 0.000000646 -0.000000777 36 1 0.000000057 0.000000448 -0.000000934 37 1 0.000000133 0.000000207 -0.000001298 38 1 -0.000000101 0.000000508 0.000000541 39 1 -0.000000142 0.000000847 0.000000202 40 1 0.000000107 -0.000000667 -0.000000231 41 1 -0.000000119 0.000000957 0.000000164 42 1 0.000000019 -0.000001039 0.000000985 43 1 0.000000195 -0.000001082 -0.000000657 44 1 -0.000000266 0.000000345 0.000001880 45 1 0.000000145 -0.000000678 -0.000000596 46 1 -0.000000073 0.000000689 -0.000000117 47 1 0.000000092 -0.000000181 -0.000000400 48 1 -0.000000133 0.000001183 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000048 Search for a local minimum. Step number 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 42 74 76 78 DE= 2.27D-12 DEPred=-4.25D-12 R=-5.35D-01 Trust test=-5.35D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00137 0.00302 0.00328 0.00465 0.00549 Eigenvalues --- 0.00877 0.01001 0.01187 0.01528 0.01694 Eigenvalues --- 0.01852 0.01944 0.02022 0.02119 0.02127 Eigenvalues --- 0.02174 0.02192 0.02198 0.02214 0.02228 Eigenvalues --- 0.02236 0.02237 0.02256 0.02270 0.02293 Eigenvalues --- 0.02304 0.02316 0.02343 0.02367 0.02507 Eigenvalues --- 0.02556 0.02886 0.02946 0.03913 0.04882 Eigenvalues --- 0.04964 0.05033 0.05490 0.05604 0.05683 Eigenvalues --- 0.05882 0.05936 0.06353 0.06547 0.07167 Eigenvalues --- 0.07677 0.08352 0.08446 0.09421 0.12369 Eigenvalues --- 0.14247 0.15109 0.15448 0.15951 0.15994 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16016 Eigenvalues --- 0.16025 0.16073 0.16128 0.16792 0.17252 Eigenvalues --- 0.18050 0.19239 0.20721 0.21994 0.22209 Eigenvalues --- 0.22796 0.23031 0.23232 0.24035 0.24151 Eigenvalues --- 0.24441 0.24740 0.24871 0.24997 0.25080 Eigenvalues --- 0.25311 0.25801 0.26275 0.26960 0.27687 Eigenvalues --- 0.28036 0.28688 0.29538 0.30423 0.31516 Eigenvalues --- 0.32281 0.32705 0.33746 0.34568 0.34629 Eigenvalues --- 0.34763 0.34797 0.34972 0.35048 0.35248 Eigenvalues --- 0.35511 0.35532 0.35577 0.35629 0.35690 Eigenvalues --- 0.35744 0.35792 0.35860 0.36010 0.36185 Eigenvalues --- 0.36429 0.40225 0.42289 0.42390 0.42866 Eigenvalues --- 0.43351 0.44184 0.45029 0.46297 0.46634 Eigenvalues --- 0.47017 0.47167 0.47799 0.48050 0.48186 Eigenvalues --- 0.48851 0.49404 0.50360 0.51031 0.52433 Eigenvalues --- 0.52971 0.53350 0.55248 0.56526 0.61836 Eigenvalues --- 0.63703 0.66592 1.29913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.39084329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36573972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 0.00000 0.00000 -0.00001 -0.00001 3.13123 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 0.00000 -0.00001 -0.00001 3.11045 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00001 -0.00001 -0.99011 D11 1.09652 -0.00000 0.00000 -0.00001 -0.00001 1.09651 D12 -3.12424 0.00000 0.00000 -0.00001 -0.00001 -3.12425 D13 2.11077 -0.00000 0.00000 -0.00002 -0.00002 2.11075 D14 -2.08581 -0.00000 0.00000 -0.00002 -0.00002 -2.08582 D15 -0.02338 -0.00000 0.00000 -0.00002 -0.00002 -0.02340 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11067 0.00000 0.00000 0.00001 0.00001 -3.11066 D19 0.03581 0.00000 0.00000 0.00001 0.00001 0.03582 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89722 -0.00000 0.00000 -0.00001 -0.00001 -0.89723 D31 1.26637 -0.00000 0.00000 -0.00001 -0.00001 1.26636 D32 -2.96775 0.00000 0.00000 -0.00001 -0.00001 -2.96776 D33 -2.96653 -0.00000 0.00000 -0.00001 -0.00001 -2.96654 D34 -0.80294 -0.00000 0.00000 -0.00001 -0.00001 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00001 -0.00001 1.24612 D36 1.19604 0.00000 0.00000 -0.00001 -0.00001 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00001 -0.00001 -2.92356 D38 -0.87449 0.00000 0.00000 -0.00001 -0.00001 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 -0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 -0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94783 0.00000 0.00000 -0.00000 -0.00000 1.94783 D64 -1.22013 0.00000 0.00000 -0.00000 -0.00000 -1.22013 D65 -2.15826 0.00000 0.00000 -0.00000 -0.00000 -2.15826 D66 0.95697 -0.00000 0.00000 -0.00000 -0.00000 0.95696 D67 -0.09072 0.00000 0.00000 -0.00000 -0.00000 -0.09072 D68 3.02450 -0.00000 0.00000 -0.00000 -0.00000 3.02450 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00259 0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 0.00001 0.00001 -3.13287 D87 3.13773 0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02261 0.00000 0.00000 0.00006 0.00006 -3.02254 D90 0.11994 0.00000 0.00000 0.00006 0.00006 0.12000 D91 0.12569 0.00000 0.00000 0.00007 0.00007 0.12575 D92 -3.01495 0.00000 0.00000 0.00007 0.00007 -3.01489 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00001 0.00001 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.722990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759741 2.566668 2 9 0 -3.543446 -1.055003 1.754652 3 9 0 -7.013407 -1.082255 -1.381404 4 8 0 -0.862329 0.244476 -1.287214 5 7 0 -2.099022 2.037833 0.691477 6 7 0 1.536900 -1.035414 0.247053 7 7 0 -1.809545 2.731370 -0.433526 8 7 0 -3.459850 3.749815 0.707971 9 7 0 8.612168 1.017445 -1.643653 10 6 0 -1.548991 -0.227377 -0.153784 11 6 0 -0.892899 -1.582426 0.254271 12 6 0 -1.400883 0.801088 0.990615 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803451 -2.536947 -0.940206 15 6 0 0.470510 -1.411107 0.874471 16 6 0 -3.957856 -0.859278 0.478599 17 6 0 -3.517292 -0.278531 -1.772414 18 6 0 2.641098 -0.992002 1.073312 19 6 0 -5.295856 -1.076198 0.211076 20 6 0 -4.853217 -0.484086 -2.093819 21 6 0 -3.086819 2.660109 1.352015 22 6 0 2.395867 -1.350546 2.367410 23 6 0 -5.720540 -0.879301 -1.091545 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652979 3.745240 -0.378296 26 6 0 5.119442 -0.637670 1.247358 27 6 0 3.985950 -0.089342 -0.805793 28 6 0 6.322557 -0.229889 0.699562 29 6 0 5.185182 0.320069 -1.363212 30 6 0 6.361197 0.252948 -0.611902 31 6 0 7.606796 0.676030 -1.183743 32 1 0 -1.543583 -2.021498 1.015025 33 1 0 -0.341146 1.025306 1.121039 34 1 0 -1.805786 0.414228 1.924121 35 1 0 -0.140027 -2.123290 -1.698982 36 1 0 -1.788613 -2.697633 -1.382190 37 1 0 -0.408850 -3.503381 -0.619110 38 1 0 -1.035536 1.201911 -1.363741 39 1 0 -2.814123 0.022682 -2.538478 40 1 0 -5.978578 -1.386707 0.991358 41 1 0 -5.223746 -0.343255 -3.101750 42 1 0 -3.491588 2.291188 2.283617 43 1 0 3.081604 -1.391252 3.199721 44 1 0 -2.680970 4.504526 -1.146571 45 1 0 5.108608 -1.019426 2.261925 46 1 0 3.068349 -0.041261 -1.378711 47 1 0 7.236046 -0.286126 1.280148 48 1 0 5.216729 0.693733 -2.380206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098629 3.575240 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122241 4.781452 7 N 5.972411 4.704377 6.520920 2.794753 1.352932 8 N 7.172576 4.918212 6.351548 4.797424 2.187009 9 N 9.349650 12.790718 15.768200 9.512656 11.010160 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390540 3.840854 12 C 3.691031 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124728 7.823435 3.031550 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448744 17 C 6.256457 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222281 9.962090 4.401699 5.638655 19 C 6.514868 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970962 3.764662 6.074122 4.212975 1.341372 22 C 1.717605 5.978149 10.132129 5.149389 5.873150 23 C 7.476088 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597606 11.121870 5.186146 6.576429 25 C 7.105464 5.327732 6.582117 4.035828 2.089622 26 C 4.709789 8.687759 12.422322 6.556205 7.718390 27 C 4.970124 8.011254 11.059072 4.883545 6.617672 28 C 6.082373 9.956507 13.524233 7.469597 8.721560 29 C 6.287466 9.370211 12.278942 6.048461 7.760933 30 C 6.764311 10.267097 13.463096 7.255029 8.744136 31 C 8.194884 11.660126 14.726880 8.480745 9.978671 32 H 2.772961 2.341071 6.045166 3.301370 4.109910 33 H 3.318806 3.870902 7.431225 2.584764 2.073611 34 H 3.408563 2.281847 6.347069 3.351357 2.059488 35 H 4.370560 4.965087 6.959021 2.509500 5.183329 36 H 4.781766 3.951892 5.468814 3.085940 5.178908 37 H 3.809008 4.631954 7.075530 3.833854 5.939644 38 H 5.231712 4.594306 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873605 40 H 6.910534 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760244 5.460957 42 H 5.864605 3.388140 6.100468 4.883939 2.130337 43 H 2.453821 6.789151 11.090150 6.193770 6.699910 44 H 8.045489 6.330033 7.073703 4.634141 3.130760 45 H 4.441693 8.666985 12.657845 7.060164 7.985178 46 H 4.893054 7.386574 10.135358 3.942112 5.942225 47 H 6.784520 10.817291 14.517734 8.512142 9.637988 48 H 7.108814 9.843566 12.398708 6.192852 8.047487 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630806 12.598794 0.000000 10 C 3.215014 2.983342 4.495783 10.344972 0.000000 11 C 2.490622 4.463423 5.935308 10.035325 1.559848 12 C 3.543472 2.433346 3.607523 10.356030 1.545744 13 C 4.661411 3.415422 4.392580 11.794258 1.534859 14 C 3.023480 5.387403 7.021134 10.088727 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502452 4.282519 4.641591 12.885323 2.569405 17 C 5.495086 3.710597 4.731087 12.199178 2.548880 18 C 1.379797 5.995188 7.735624 6.861010 4.432523 19 C 6.832973 5.202639 5.187314 14.186490 3.859096 20 C 6.827681 4.728601 5.264733 13.556320 3.840253 21 C 6.021345 2.196512 1.319623 12.187644 3.601377 22 C 2.309339 6.495596 7.940834 7.767780 4.814544 23 C 7.381508 5.363378 5.456894 14.468206 4.325069 24 C 2.456619 6.692314 8.566938 5.386745 5.534372 25 C 6.387550 1.319986 1.353158 11.659568 4.129271 26 C 3.740778 7.885852 9.651177 4.826643 6.826385 27 C 2.828671 6.456219 8.512964 4.829998 5.574920 28 C 4.874027 8.728346 10.560947 3.505542 7.917668 29 C 4.211917 7.456868 9.528354 3.508449 6.863781 30 C 5.066707 8.540223 10.508240 2.591493 7.937988 31 C 6.466827 9.667198 11.640335 1.157089 9.257721 32 H 3.324383 4.975821 6.088876 10.928999 2.141265 33 H 2.921895 2.735603 4.161718 9.370454 2.157146 34 H 4.010931 3.305702 3.916771 11.028447 2.189815 35 H 2.789733 5.287381 7.162961 9.298827 2.822641 36 H 4.059119 5.511305 6.980788 11.047462 2.769217 37 H 3.259914 6.392848 7.979887 10.142303 3.499807 38 H 3.770637 1.950291 4.081802 9.653526 1.941776 39 H 5.273533 3.574491 4.984768 11.504364 2.711061 40 H 7.560411 6.030729 5.727841 15.020423 4.719814 41 H 7.576272 5.313145 5.863321 13.978915 4.712511 42 H 6.363927 3.225817 2.147385 12.788541 4.007216 43 H 3.351265 7.356618 8.685045 7.736099 5.834638 44 H 7.100954 2.100451 2.148387 11.829700 4.965673 45 H 4.100861 8.318339 9.928691 5.628261 7.126472 46 H 2.444746 5.689877 7.832233 5.650219 4.780681 47 H 5.840290 9.688379 11.446327 3.484483 8.901488 48 H 4.840824 7.570340 9.703582 3.489456 7.181946 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422626 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900758 2.535537 3.615900 6.121881 5.427470 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517449 24 C 4.939407 5.530791 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166606 6.682109 8.333417 6.593433 4.727559 27 C 5.211162 5.747862 7.034550 5.380260 4.114446 28 C 7.354620 7.797380 9.430520 7.667551 5.972630 29 C 6.571058 7.010572 8.300517 6.648699 5.498392 30 C 7.532646 7.944709 9.420308 7.695679 6.299093 31 C 8.911415 9.267241 10.721580 9.006375 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834568 4.233022 3.100828 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416014 2.742485 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142542 5.073632 3.421957 5.642334 6.450194 41 H 5.617354 5.715878 3.420722 5.387352 7.026749 42 H 5.086877 2.874596 3.923981 6.397656 5.602759 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353403 6.877788 8.607193 6.892674 4.856994 46 H 4.553384 5.128088 6.179789 4.627264 3.701631 47 H 8.295334 8.709903 10.418303 8.638847 6.870417 48 H 7.031993 7.427431 8.542405 6.982367 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310796 6.798869 4.487937 4.987975 22 C 6.646710 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898366 7.798463 1.474481 9.249584 9.165302 25 C 4.861950 4.345266 7.250923 5.529776 5.066681 26 C 9.112488 9.156483 2.509589 10.475907 10.518602 27 C 8.083719 7.567615 2.480818 9.389347 8.941236 28 C 10.302031 10.145721 3.778048 11.659433 11.522391 29 C 9.400972 8.732630 3.759061 10.690187 10.097024 30 C 10.435952 9.960613 4.269541 11.761412 11.335889 31 C 11.783961 11.180477 5.703927 13.095582 12.546953 32 H 2.732621 3.834485 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888383 4.132014 4.740900 4.163711 5.122270 35 H 4.573337 3.848954 4.086573 5.597080 5.005701 36 H 3.398190 2.998776 5.344249 4.179510 3.846817 37 H 4.559790 4.625168 4.298080 5.519353 5.571652 38 H 4.022769 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660729 4.801615 7.060737 4.346275 5.358930 43 H 7.565811 8.337007 2.207954 8.900174 9.581539 44 H 5.748218 4.895789 7.966436 6.310730 5.522878 45 H 9.241572 9.551490 2.739007 10.604814 10.885635 46 H 7.313434 6.601664 2.664370 8.576622 7.966096 47 H 11.237190 11.178214 4.653450 12.602210 12.552813 48 H 9.734352 8.808963 4.626268 10.970954 10.142636 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043302 8.835299 0.000000 24 C 7.775667 2.538227 9.791866 0.000000 25 C 2.087990 7.680936 5.595090 7.925376 0.000000 26 C 8.844717 3.029945 11.092072 1.398755 9.069905 27 C 7.889212 3.766725 9.742774 1.398227 7.678682 28 C 9.864792 4.410949 12.192866 2.419302 9.875408 29 C 9.015222 4.948612 10.974838 2.418631 8.610379 30 C 9.945672 5.212612 12.144152 2.795255 9.669853 31 C 11.167812 6.623554 13.418101 4.229659 10.739264 32 H 4.940908 4.218814 4.815519 5.690457 6.035509 33 H 3.203849 3.832669 6.120534 4.605626 3.871772 34 H 2.648081 4.578735 5.108108 5.994941 4.136968 35 H 6.393205 4.854218 5.749663 4.886783 6.519109 36 H 6.153585 5.777891 4.341757 6.391555 6.577655 37 H 7.003246 4.628222 5.943319 5.360818 7.591878 38 H 3.702624 5.675478 5.133692 5.598716 3.171080 39 H 4.708111 7.286802 3.369636 7.427931 4.306946 40 H 4.986889 8.486823 2.159289 9.959133 6.266772 41 H 5.781235 9.433178 2.138943 9.846515 5.544532 42 H 1.080659 6.923249 5.139256 8.155116 3.146953 43 H 7.607692 1.079181 9.805855 2.942458 8.489475 44 H 3.132015 8.509066 6.182847 8.500621 1.080530 45 H 9.029503 2.734909 11.337365 2.159060 9.482354 46 H 7.255367 4.024907 8.833422 2.140990 6.933398 47 H 10.735316 5.073703 13.185216 3.402323 10.807182 48 H 9.313700 5.888649 11.124699 3.401640 8.674770 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384840 33 H 5.709594 4.866095 6.793974 6.099931 6.965703 34 H 7.037278 6.422633 8.245264 7.725869 8.553188 35 H 6.208865 4.685981 7.148634 5.868610 7.006722 36 H 7.673278 6.362468 8.730093 7.598730 8.701648 37 H 6.500617 5.568193 7.600426 6.816571 7.742325 38 H 6.934382 5.214783 7.774882 6.282911 7.495162 39 H 8.815332 7.018243 9.696783 8.090647 9.378231 40 H 11.126214 10.208072 12.358855 11.536317 12.551054 41 H 11.224213 9.494967 12.156477 10.573944 11.864472 42 H 9.154336 8.433561 10.255851 9.616184 10.469757 43 H 2.921026 4.307778 4.254801 5.307920 5.290330 44 H 9.644662 8.103553 10.338587 8.912517 10.006127 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282740 3.277210 0.000000 34 H 9.915849 2.613037 1.778631 0.000000 35 H 8.253177 3.057151 4.231622 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540448 1.774279 37 H 9.057420 2.480725 4.851979 4.875152 1.772862 38 H 8.660188 4.038193 2.586019 3.467530 3.459954 39 H 10.528900 4.291891 4.529120 4.591824 3.529978 40 H 13.912165 4.480256 6.133129 4.639570 6.470639 41 H 13.013090 5.771303 6.598840 6.124999 5.566012 42 H 11.739056 4.899317 3.588778 2.548361 6.825077 43 H 6.630669 5.153878 4.677166 5.364092 5.908644 44 H 10.977108 6.968151 4.766739 5.188992 7.119655 45 H 4.581282 6.841824 5.931472 7.069534 6.667493 46 H 4.598915 5.560686 4.360157 5.905367 3.838111 47 H 2.670947 8.953418 7.691489 9.091750 8.164364 48 H 2.672875 8.037530 6.577129 8.241423 6.090526 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128704 4.680004 2.435972 0.000000 40 H 4.990798 6.172178 6.056492 4.945695 0.000000 41 H 4.505566 6.271613 4.790545 2.501493 4.290932 42 H 6.420794 7.176777 4.530114 5.371934 4.624064 43 H 6.813189 5.588186 6.670870 8.347798 9.325437 44 H 7.261054 8.340702 3.696198 4.694897 7.081778 45 H 7.979198 6.701696 7.471967 9.321991 11.165792 46 H 5.535920 4.965298 4.288073 5.996051 9.448510 47 H 9.713284 8.508957 8.810418 10.755611 13.263520 48 H 7.846796 7.236322 6.354704 8.060393 11.875629 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477866 7.589891 0.000000 44 H 5.812866 4.161989 9.319748 0.000000 45 H 11.661207 9.215421 2.264169 10.139498 0.000000 46 H 8.474604 7.866748 4.773331 7.332990 4.286454 47 H 13.207979 11.078431 4.708020 11.277700 2.455119 48 H 10.516629 10.006892 6.327835 8.855374 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994432523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2891 1266. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 -0.000000983 -0.000000699 2 9 0.000000112 -0.000000854 -0.000000248 3 9 -0.000000041 0.000000199 -0.000000089 4 8 -0.000000044 0.000000458 0.000000196 5 7 -0.000000011 -0.000000452 0.000000809 6 7 -0.000000010 -0.000000059 -0.000000413 7 7 -0.000000178 0.000000042 0.000001229 8 7 -0.000000184 -0.000000351 0.000001634 9 7 -0.000000123 0.000001033 0.000000048 10 6 -0.000000018 -0.000000018 0.000000000 11 6 0.000000074 -0.000000071 -0.000000541 12 6 0.000000031 -0.000000453 0.000000438 13 6 -0.000000074 0.000000026 0.000000069 14 6 0.000000081 0.000000296 -0.000000916 15 6 0.000000130 -0.000000288 -0.000000573 16 6 0.000000095 -0.000000368 -0.000000142 17 6 -0.000000064 0.000000528 0.000000101 18 6 0.000000130 -0.000000257 -0.000000411 19 6 0.000000066 -0.000000329 -0.000000153 20 6 -0.000000085 0.000000582 0.000000045 21 6 -0.000000002 -0.000000625 0.000001164 22 6 0.000000169 -0.000000855 -0.000000614 23 6 0.000000013 0.000000155 -0.000000004 24 6 0.000000039 -0.000000023 -0.000000347 25 6 -0.000000193 -0.000000033 0.000001647 26 6 0.000000085 -0.000000255 -0.000000455 27 6 -0.000000038 0.000000488 -0.000000178 28 6 0.000000021 0.000000022 -0.000000358 29 6 -0.000000019 0.000000761 -0.000000054 30 6 -0.000000046 0.000000535 -0.000000159 31 6 -0.000000128 0.000000790 -0.000000025 32 1 0.000000112 -0.000000464 -0.000000672 33 1 -0.000000015 -0.000000441 0.000000458 34 1 0.000000051 -0.000000847 0.000000275 35 1 0.000000023 0.000000649 -0.000000783 36 1 0.000000066 0.000000445 -0.000000926 37 1 0.000000134 0.000000219 -0.000001313 38 1 -0.000000113 0.000000489 0.000000534 39 1 -0.000000120 0.000000843 0.000000162 40 1 0.000000111 -0.000000668 -0.000000234 41 1 -0.000000131 0.000000959 0.000000127 42 1 -0.000000039 -0.000001067 0.000001111 43 1 0.000000207 -0.000001105 -0.000000640 44 1 -0.000000273 0.000000308 0.000001923 45 1 0.000000144 -0.000000611 -0.000000575 46 1 -0.000000067 0.000000656 -0.000000128 47 1 0.000000061 -0.000000146 -0.000000388 48 1 -0.000000145 0.000001143 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 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 42 74 76 79 DE= 1.23D-11 DEPred=-1.72D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00119 0.00308 0.00330 0.00473 0.00552 Eigenvalues --- 0.00877 0.01003 0.01192 0.01530 0.01694 Eigenvalues --- 0.01852 0.01932 0.02023 0.02119 0.02126 Eigenvalues --- 0.02174 0.02192 0.02198 0.02214 0.02228 Eigenvalues --- 0.02236 0.02237 0.02256 0.02270 0.02294 Eigenvalues --- 0.02304 0.02316 0.02345 0.02368 0.02511 Eigenvalues --- 0.02556 0.02888 0.02952 0.03911 0.04833 Eigenvalues --- 0.04917 0.04991 0.05487 0.05604 0.05688 Eigenvalues --- 0.05869 0.05905 0.06358 0.06556 0.07067 Eigenvalues --- 0.07519 0.08347 0.08467 0.09425 0.12385 Eigenvalues --- 0.14292 0.15167 0.15431 0.15955 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16030 0.16084 0.16126 0.16795 0.17266 Eigenvalues --- 0.18051 0.19213 0.20660 0.21993 0.22235 Eigenvalues --- 0.22819 0.23097 0.23220 0.24054 0.24151 Eigenvalues --- 0.24449 0.24743 0.24872 0.24999 0.25088 Eigenvalues --- 0.25314 0.25804 0.26287 0.26979 0.27817 Eigenvalues --- 0.28012 0.28694 0.29523 0.30260 0.31532 Eigenvalues --- 0.32342 0.32731 0.33835 0.34567 0.34637 Eigenvalues --- 0.34768 0.34816 0.34996 0.35113 0.35248 Eigenvalues --- 0.35513 0.35535 0.35579 0.35629 0.35697 Eigenvalues --- 0.35749 0.35783 0.35861 0.36026 0.36191 Eigenvalues --- 0.36435 0.40302 0.42328 0.42533 0.42896 Eigenvalues --- 0.43359 0.44211 0.45162 0.46335 0.46610 Eigenvalues --- 0.46989 0.47159 0.47809 0.48081 0.48194 Eigenvalues --- 0.48877 0.49482 0.50466 0.51080 0.52422 Eigenvalues --- 0.52959 0.53465 0.55247 0.56572 0.61801 Eigenvalues --- 0.63830 0.66633 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.26537933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49823 0.50177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 -0.00000 0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 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0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 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-3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.050767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759750 2.566663 2 9 0 -3.543445 -1.055011 1.754650 3 9 0 -7.013409 -1.082250 -1.381404 4 8 0 -0.862330 0.244479 -1.287214 5 7 0 -2.099022 2.037831 0.691483 6 7 0 1.536900 -1.035413 0.247050 7 7 0 -1.809545 2.731371 -0.433519 8 7 0 -3.459846 3.749816 0.707984 9 7 0 8.612169 1.017441 -1.643654 10 6 0 -1.548991 -0.227376 -0.153786 11 6 0 -0.892899 -1.582427 0.254266 12 6 0 -1.400883 0.801085 0.990617 13 6 0 -3.031319 -0.457727 -0.478490 14 6 0 -0.803451 -2.536944 -0.940215 15 6 0 0.470510 -1.411110 0.874466 16 6 0 -3.957856 -0.859281 0.478598 17 6 0 -3.517294 -0.278525 -1.772413 18 6 0 2.641097 -0.992004 1.073310 19 6 0 -5.295856 -1.076200 0.211075 20 6 0 -4.853219 -0.484078 -2.093818 21 6 0 -3.086815 2.660107 1.352024 22 6 0 2.395866 -1.350553 2.367406 23 6 0 -5.720541 -0.879298 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652978 3.745242 -0.378285 26 6 0 5.119436 -0.637635 1.247371 27 6 0 3.985956 -0.089376 -0.805806 28 6 0 6.322550 -0.229855 0.699574 29 6 0 5.185188 0.320034 -1.363224 30 6 0 6.361198 0.252946 -0.611902 31 6 0 7.606797 0.676027 -1.183743 32 1 0 -1.543583 -2.021501 1.015018 33 1 0 -0.341146 1.025302 1.121041 34 1 0 -1.805786 0.414222 1.924122 35 1 0 -0.140027 -2.123285 -1.698989 36 1 0 -1.788613 -2.697629 -1.382198 37 1 0 -0.408850 -3.503379 -0.619121 38 1 0 -1.035536 1.201915 -1.363738 39 1 0 -2.814126 0.022692 -2.538477 40 1 0 -5.978577 -1.386712 0.991356 41 1 0 -5.223749 -0.343243 -3.101749 42 1 0 -3.491583 2.291185 2.283626 43 1 0 3.081603 -1.391265 3.199717 44 1 0 -2.680969 4.504529 -1.146557 45 1 0 5.108596 -1.019361 2.261949 46 1 0 3.068360 -0.041320 -1.378733 47 1 0 7.236035 -0.286065 1.280171 48 1 0 5.216740 0.693671 -2.380228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629867 4.257932 6.293239 0.000000 5 N 5.098630 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122242 4.781451 7 N 5.972411 4.704379 6.520919 2.794752 1.352932 8 N 7.172576 4.918217 6.351552 4.797425 2.187009 9 N 9.349651 12.790718 15.768201 9.512658 11.010162 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691032 2.935883 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124726 7.823435 3.031550 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222279 9.962091 4.401700 5.638654 19 C 6.514866 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970962 3.764667 6.074126 4.212976 1.341372 22 C 1.717605 5.978146 10.132128 5.149390 5.873149 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597604 11.121871 5.186147 6.576427 25 C 7.105465 5.327735 6.582119 4.035828 2.089622 26 C 4.709789 8.687752 12.422321 6.556201 7.718371 27 C 4.970124 8.011259 11.059075 4.883553 6.617691 28 C 6.082374 9.956502 13.524232 7.469594 8.721545 29 C 6.287467 9.370215 12.278946 6.048468 7.760951 30 C 6.764311 10.267096 13.463097 7.255031 8.744137 31 C 8.194884 11.660126 14.726881 8.480746 9.978672 32 H 2.772961 2.341069 6.045165 3.301370 4.109910 33 H 3.318806 3.870902 7.431225 2.584765 2.073611 34 H 3.408563 2.281846 6.347067 3.351357 2.059488 35 H 4.370560 4.965087 6.959023 2.509499 5.183329 36 H 4.781766 3.951891 5.468815 3.085940 5.178908 37 H 3.809007 4.631952 7.075531 3.833853 5.939644 38 H 5.231713 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873603 40 H 6.910532 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460956 42 H 5.864605 3.388146 6.100473 4.883940 2.130337 43 H 2.453821 6.789148 11.090149 6.193772 6.699910 44 H 8.045489 6.330036 7.073705 4.634141 3.130760 45 H 4.441693 8.666974 12.657843 7.060157 7.985145 46 H 4.893056 7.386584 10.135364 3.942129 5.942263 47 H 6.784520 10.817282 14.517732 8.512136 9.637963 48 H 7.108815 9.843574 12.398713 6.192863 8.047518 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630809 12.598795 0.000000 10 C 3.215014 2.983341 4.495784 10.344973 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559848 12 C 3.543471 2.433346 3.607524 10.356032 1.545744 13 C 4.661411 3.415421 4.392582 11.794259 1.534859 14 C 3.023480 5.387402 7.021135 10.088726 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282520 4.641595 12.885324 2.569405 17 C 5.495088 3.710595 4.731089 12.199180 2.548880 18 C 1.379797 5.995187 7.735621 6.861010 4.432523 19 C 6.832972 5.202640 5.187319 14.186491 3.859096 20 C 6.827683 4.728600 5.264736 13.556323 3.840253 21 C 6.021344 2.196512 1.319623 12.187645 3.601379 22 C 2.309339 6.495596 7.940832 7.767781 4.814544 23 C 7.381508 5.363377 5.456898 14.468208 4.325069 24 C 2.456619 6.692313 8.566935 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659571 4.129271 26 C 3.740780 7.885833 9.651152 4.826643 6.826380 27 C 2.828669 6.456241 8.512986 4.829998 5.574928 28 C 4.874028 8.728330 10.560925 3.505542 7.917664 29 C 4.211915 7.456889 9.528375 3.508449 6.863787 30 C 5.066707 8.540225 10.508239 2.591493 7.937989 31 C 6.466827 9.667201 11.640335 1.157089 9.257722 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921894 2.735604 4.161717 9.370456 2.157146 34 H 4.010930 3.305702 3.916771 11.028449 2.189815 35 H 2.789734 5.287380 7.162963 9.298825 2.822641 36 H 4.059119 5.511304 6.980790 11.047460 2.769217 37 H 3.259915 6.392847 7.979889 10.142301 3.499807 38 H 3.770637 1.950290 4.081802 9.653528 1.941776 39 H 5.273535 3.574489 4.984769 11.504367 2.711061 40 H 7.560410 6.030730 5.727846 15.020423 4.719814 41 H 7.576274 5.313143 5.863323 13.978918 4.712511 42 H 6.363925 3.225817 2.147385 12.788541 4.007217 43 H 3.351265 7.356620 8.685044 7.736102 5.834639 44 H 7.100952 2.100451 2.148387 11.829703 4.965673 45 H 4.100865 8.318306 9.928649 5.628261 7.126464 46 H 2.444742 5.689921 7.832278 5.650219 4.780695 47 H 5.840291 9.688353 11.446293 3.484483 8.901481 48 H 4.840821 7.570375 9.703620 3.489456 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563010 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422625 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615903 6.121883 5.427470 22 C 3.916007 4.576068 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530790 7.036631 5.330405 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157395 26 C 6.166609 6.682095 8.333413 6.593443 4.727561 27 C 5.211160 5.747877 7.034556 5.380249 4.114445 28 C 7.354622 7.797369 9.430517 7.667559 5.972631 29 C 6.571056 7.010586 8.300522 6.648689 5.498391 30 C 7.532646 7.944710 9.420309 7.695678 6.299093 31 C 8.911415 9.267242 10.721581 9.006373 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162071 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086878 2.874596 3.923984 6.397658 5.602758 43 H 4.950645 5.457032 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353407 6.877763 8.607187 6.892693 4.856997 46 H 4.553380 5.128118 6.179799 4.627241 3.701629 47 H 8.295337 8.709885 10.418298 8.638860 6.870418 48 H 7.031989 7.427454 8.542413 6.982350 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729300 4.310798 6.798866 4.487941 4.987977 22 C 6.646708 7.297453 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249583 9.165303 25 C 4.861952 4.345266 7.250921 5.529778 5.066682 26 C 9.112484 9.156482 2.509589 10.475904 10.518601 27 C 8.083724 7.567620 2.480818 9.389351 8.941241 28 C 10.302027 10.145720 3.778048 11.659430 11.522391 29 C 9.400976 8.732635 3.759061 10.690191 10.097028 30 C 10.435952 9.960615 4.269542 11.761412 11.335891 31 C 11.783961 11.180479 5.703928 13.095582 12.546955 32 H 2.732620 3.834485 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600774 5.458343 5.742156 34 H 2.888382 4.132013 4.740899 4.163709 5.122268 35 H 4.573337 3.848956 4.086574 5.597080 5.005703 36 H 3.398191 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625169 4.298081 5.519353 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660734 4.801617 7.060734 4.346280 5.358933 43 H 7.565809 8.337008 2.207954 8.900172 9.581539 44 H 5.748220 4.895788 7.966434 6.310732 5.522878 45 H 9.241565 9.551487 2.739008 10.604808 10.885633 46 H 7.313443 6.601673 2.664370 8.576630 7.966103 47 H 11.237183 11.178212 4.653450 12.602205 12.552811 48 H 9.734359 8.808970 4.626269 10.970961 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043305 8.835298 0.000000 24 C 7.775664 2.538228 9.791867 0.000000 25 C 2.087989 7.680935 5.595092 7.925374 0.000000 26 C 8.844694 3.029944 11.092071 1.398755 9.069883 27 C 7.889232 3.766727 9.742778 1.398227 7.678705 28 C 9.864773 4.410949 12.192865 2.419302 9.875388 29 C 9.015240 4.948614 10.974842 2.418631 8.610401 30 C 9.945671 5.212613 12.144153 2.795255 9.669853 31 C 11.167813 6.623555 13.418103 4.229659 10.739265 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203848 3.832668 6.120534 4.605625 3.871772 34 H 2.648081 4.578735 5.108106 5.994940 4.136968 35 H 6.393206 4.854219 5.749664 4.886785 6.519109 36 H 6.153587 5.777890 4.341759 6.391555 6.577655 37 H 7.003247 4.628222 5.943320 5.360819 7.591878 38 H 3.702625 5.675478 5.133693 5.598716 3.171079 39 H 4.708112 7.286804 3.369636 7.427933 4.306945 40 H 4.986894 8.486821 2.159289 9.959132 6.266775 41 H 5.781236 9.433179 2.138943 9.846517 5.544532 42 H 1.080659 6.923246 5.139260 8.155112 3.146953 43 H 7.607691 1.079181 9.805854 2.942459 8.489476 44 H 3.132014 8.509065 6.182849 8.500619 1.080530 45 H 9.029464 2.734907 11.337362 2.159061 9.482315 46 H 7.255406 4.024910 8.833429 2.140989 6.933444 47 H 10.735285 5.073702 13.185213 3.402323 10.807150 48 H 9.313733 5.888651 11.124705 3.401640 8.674810 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073758 7.511005 8.384840 33 H 5.709577 4.866113 6.793961 6.099946 6.965704 34 H 7.037264 6.422647 8.245254 7.725881 8.553189 35 H 6.208876 4.685968 7.148642 5.868599 7.006722 36 H 7.673288 6.362458 8.730101 7.598721 8.701647 37 H 6.500632 5.568176 7.600438 6.816556 7.742323 38 H 6.934372 5.214797 7.774874 6.282924 7.495163 39 H 8.815332 7.018249 9.696784 8.090652 9.378234 40 H 11.126210 10.208075 12.358851 11.536320 12.551054 41 H 11.224214 9.494971 12.156478 10.573948 11.864475 42 H 9.154314 8.433579 10.255832 9.616201 10.469756 43 H 2.921023 4.307782 4.254800 5.307923 5.290332 44 H 9.644639 8.103578 10.338567 8.912540 10.006128 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282742 3.277210 0.000000 34 H 9.915850 2.613037 1.778631 0.000000 35 H 8.253175 3.057151 4.231621 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540448 1.774279 37 H 9.057418 2.480725 4.851979 4.875152 1.772862 38 H 8.660190 4.038193 2.586020 3.467530 3.459954 39 H 10.528902 4.291891 4.529121 4.591823 3.529980 40 H 13.912165 4.480255 6.133128 4.639569 6.470639 41 H 13.013092 5.771303 6.598840 6.124998 5.566014 42 H 11.739056 4.899319 3.588777 2.548361 6.825079 43 H 6.630671 5.153877 4.677167 5.364093 5.908644 44 H 10.977110 6.968151 4.766739 5.188992 7.119655 45 H 4.581281 6.841829 5.931442 7.069510 6.667513 46 H 4.598915 5.560682 4.360193 5.905393 3.838084 47 H 2.670947 8.953421 7.691468 9.091733 8.164377 48 H 2.672875 8.037527 6.577155 8.241444 6.090507 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128706 4.680006 2.435972 0.000000 40 H 4.990798 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790545 2.501493 4.290932 42 H 6.420798 7.176779 4.530115 5.371936 4.624070 43 H 6.813188 5.588185 6.670872 8.347799 9.325435 44 H 7.261055 8.340702 3.696198 4.694895 7.081781 45 H 7.979217 6.701725 7.471950 9.321990 11.165786 46 H 5.535899 4.965264 4.288102 5.996061 9.448517 47 H 9.713296 8.508977 8.810405 10.755609 13.263514 48 H 7.846780 7.236296 6.354725 8.060401 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240423 0.000000 43 H 10.477866 7.589890 0.000000 44 H 5.812866 4.161989 9.319749 0.000000 45 H 11.661207 9.215382 2.264161 10.139458 0.000000 46 H 8.474610 7.866785 4.773335 7.333037 4.286455 47 H 13.207979 11.078400 4.708018 11.277667 2.455119 48 H 10.516634 10.006922 6.327840 8.855416 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993183794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000982 -0.000000626 2 9 0.000000113 -0.000000855 -0.000000175 3 9 -0.000000017 0.000000205 -0.000000072 4 8 -0.000000078 0.000000450 0.000000181 5 7 -0.000000027 -0.000000373 0.000000901 6 7 0.000000151 -0.000000086 -0.000000341 7 7 -0.000000154 0.000000086 0.000001195 8 7 -0.000000175 -0.000000417 0.000001633 9 7 -0.000000211 0.000001009 0.000000088 10 6 0.000000022 -0.000000035 0.000000024 11 6 0.000000052 -0.000000129 -0.000000556 12 6 0.000000026 -0.000000441 0.000000419 13 6 -0.000000009 0.000000056 -0.000000014 14 6 0.000000077 0.000000324 -0.000000918 15 6 0.000000142 -0.000000270 -0.000000587 16 6 0.000000050 -0.000000370 -0.000000170 17 6 -0.000000073 0.000000520 0.000000099 18 6 0.000000059 -0.000000265 -0.000000558 19 6 0.000000042 -0.000000329 -0.000000142 20 6 -0.000000074 0.000000574 0.000000074 21 6 -0.000000051 -0.000000673 0.000001187 22 6 0.000000210 -0.000000782 -0.000000670 23 6 0.000000000 0.000000156 -0.000000058 24 6 0.000000013 -0.000000026 -0.000000389 25 6 -0.000000192 0.000000000 0.000001620 26 6 -0.000000058 -0.000000289 -0.000000482 27 6 -0.000000090 0.000000466 -0.000000040 28 6 0.000000041 -0.000000114 -0.000000107 29 6 -0.000000349 0.000000799 -0.000000158 30 6 -0.000000153 0.000000499 -0.000000104 31 6 0.000000349 0.000000949 -0.000000240 32 1 0.000000134 -0.000000481 -0.000000679 33 1 -0.000000021 -0.000000452 0.000000452 34 1 0.000000060 -0.000000838 0.000000278 35 1 0.000000018 0.000000648 -0.000000776 36 1 0.000000062 0.000000445 -0.000000930 37 1 0.000000135 0.000000210 -0.000001307 38 1 -0.000000125 0.000000464 0.000000548 39 1 -0.000000113 0.000000842 0.000000172 40 1 0.000000107 -0.000000666 -0.000000231 41 1 -0.000000128 0.000000951 0.000000138 42 1 -0.000000025 -0.000001058 0.000001096 43 1 0.000000206 -0.000001100 -0.000000624 44 1 -0.000000268 0.000000313 0.000001907 45 1 0.000000171 -0.000000692 -0.000000607 46 1 -0.000000024 0.000000730 -0.000000083 47 1 0.000000139 -0.000000209 -0.000000414 48 1 -0.000000112 0.000001235 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000073 Search for a local minimum. Step number 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 42 74 76 80 DE= -2.27D-12 DEPred=-1.05D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00167 0.00318 0.00325 0.00449 0.00536 Eigenvalues --- 0.00874 0.00997 0.01168 0.01528 0.01681 Eigenvalues --- 0.01851 0.01929 0.02016 0.02114 0.02125 Eigenvalues --- 0.02173 0.02188 0.02195 0.02214 0.02228 Eigenvalues --- 0.02235 0.02237 0.02257 0.02270 0.02294 Eigenvalues --- 0.02303 0.02316 0.02338 0.02354 0.02507 Eigenvalues --- 0.02556 0.02869 0.02947 0.03911 0.04696 Eigenvalues --- 0.04896 0.05012 0.05480 0.05603 0.05682 Eigenvalues --- 0.05840 0.05943 0.06442 0.06531 0.07204 Eigenvalues --- 0.08312 0.08401 0.09414 0.09739 0.12239 Eigenvalues --- 0.14118 0.15096 0.15460 0.15933 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16018 Eigenvalues --- 0.16024 0.16064 0.16129 0.16768 0.17265 Eigenvalues --- 0.18000 0.19285 0.20833 0.21969 0.22184 Eigenvalues --- 0.22773 0.22979 0.23248 0.24007 0.24149 Eigenvalues --- 0.24437 0.24748 0.24877 0.24985 0.25078 Eigenvalues --- 0.25305 0.25796 0.26288 0.26958 0.27624 Eigenvalues --- 0.28060 0.28728 0.29545 0.30934 0.31568 Eigenvalues --- 0.32351 0.32689 0.33791 0.34565 0.34625 Eigenvalues --- 0.34748 0.34800 0.34991 0.35111 0.35216 Eigenvalues --- 0.35511 0.35538 0.35575 0.35628 0.35673 Eigenvalues --- 0.35739 0.35806 0.35901 0.36001 0.36185 Eigenvalues --- 0.36403 0.40496 0.42174 0.42459 0.42853 Eigenvalues --- 0.43382 0.44143 0.45119 0.46289 0.46628 Eigenvalues --- 0.47064 0.47240 0.47789 0.47950 0.48160 Eigenvalues --- 0.48980 0.49491 0.50150 0.51060 0.52348 Eigenvalues --- 0.52963 0.53482 0.55252 0.56555 0.61669 Eigenvalues --- 0.63802 0.66579 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.26950341D-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: 0.26409 0.73591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.869542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759746 2.566666 2 9 0 -3.543446 -1.055006 1.754652 3 9 0 -7.013409 -1.082255 -1.381403 4 8 0 -0.862330 0.244475 -1.287214 5 7 0 -2.099021 2.037833 0.691477 6 7 0 1.536899 -1.035413 0.247052 7 7 0 -1.809544 2.731369 -0.433527 8 7 0 -3.459844 3.749819 0.707973 9 7 0 8.612167 1.017447 -1.643653 10 6 0 -1.548991 -0.227377 -0.153785 11 6 0 -0.892899 -1.582427 0.254270 12 6 0 -1.400883 0.801087 0.990615 13 6 0 -3.031319 -0.457729 -0.478489 14 6 0 -0.803451 -2.536947 -0.940208 15 6 0 0.470510 -1.411108 0.874470 16 6 0 -3.957856 -0.859280 0.478599 17 6 0 -3.517294 -0.278530 -1.772413 18 6 0 2.641097 -0.992003 1.073311 19 6 0 -5.295857 -1.076199 0.211076 20 6 0 -4.853218 -0.484085 -2.093818 21 6 0 -3.086814 2.660111 1.352016 22 6 0 2.395867 -1.350550 2.367409 23 6 0 -5.720541 -0.879301 -1.091544 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652975 3.745241 -0.378295 26 6 0 5.119440 -0.637662 1.247361 27 6 0 3.985950 -0.089348 -0.805795 28 6 0 6.322555 -0.229881 0.699565 29 6 0 5.185182 0.320064 -1.363213 30 6 0 6.361196 0.252949 -0.611901 31 6 0 7.606795 0.676031 -1.183742 32 1 0 -1.543584 -2.021499 1.015023 33 1 0 -0.341146 1.025304 1.121039 34 1 0 -1.805787 0.414227 1.924121 35 1 0 -0.140027 -2.123289 -1.698984 36 1 0 -1.788613 -2.697633 -1.382192 37 1 0 -0.408850 -3.503381 -0.619113 38 1 0 -1.035536 1.201911 -1.363741 39 1 0 -2.814125 0.022684 -2.538478 40 1 0 -5.978578 -1.386710 0.991358 41 1 0 -5.223748 -0.343253 -3.101749 42 1 0 -3.491582 2.291192 2.283620 43 1 0 3.081603 -1.391259 3.199719 44 1 0 -2.680966 4.504526 -1.146570 45 1 0 5.108605 -1.019412 2.261930 46 1 0 3.068350 -0.041272 -1.378714 47 1 0 7.236043 -0.286113 1.280153 48 1 0 5.216730 0.693722 -2.380209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629867 4.257932 6.293239 0.000000 5 N 5.098632 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122241 4.781451 7 N 5.972413 4.704379 6.520921 2.794751 1.352932 8 N 7.172578 4.918218 6.351555 4.797425 2.187009 9 N 9.349650 12.790718 15.768200 9.512656 11.010157 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691033 2.935884 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909399 4.118979 6.393305 2.803602 5.026878 15 C 1.748576 4.124727 7.823435 3.031550 4.304784 16 C 5.218958 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222280 9.962090 4.401700 5.638654 19 C 6.514867 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970964 3.764668 6.074128 4.212976 1.341372 22 C 1.717605 5.978148 10.132129 5.149390 5.873151 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597605 11.121870 5.186146 6.576427 25 C 7.105466 5.327736 6.582121 4.035827 2.089622 26 C 4.709789 8.687757 12.422322 6.556204 7.718384 27 C 4.970124 8.011254 11.059073 4.883546 6.617673 28 C 6.082373 9.956506 13.524233 7.469596 8.721555 29 C 6.287466 9.370211 12.278943 6.048462 7.760934 30 C 6.764311 10.267096 13.463096 7.255029 8.744134 31 C 8.194884 11.660126 14.726880 8.480745 9.978668 32 H 2.772961 2.341069 6.045165 3.301370 4.109911 33 H 3.318807 3.870902 7.431226 2.584765 2.073611 34 H 3.408565 2.281847 6.347068 3.351357 2.059489 35 H 4.370559 4.965087 6.959022 2.509499 5.183329 36 H 4.781765 3.951892 5.468814 3.085940 5.178908 37 H 3.809006 4.631953 7.075531 3.833853 5.939644 38 H 5.231714 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873604 40 H 6.910533 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864608 3.388147 6.100475 4.883940 2.130337 43 H 2.453821 6.789150 11.090150 6.193771 6.699911 44 H 8.045490 6.330037 7.073707 4.634140 3.130760 45 H 4.441693 8.666982 12.657845 7.060163 7.985170 46 H 4.893055 7.386575 10.135360 3.942115 5.942230 47 H 6.784520 10.817289 14.517734 8.512141 9.637981 48 H 7.108814 9.843567 12.398709 6.192853 8.047490 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630804 12.598788 0.000000 10 C 3.215014 2.983341 4.495784 10.344971 0.000000 11 C 2.490622 4.463422 5.935309 10.035325 1.559848 12 C 3.543470 2.433346 3.607524 10.356029 1.545744 13 C 4.661411 3.415421 4.392583 11.794258 1.534859 14 C 3.023480 5.387402 7.021135 10.088727 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282520 4.641597 12.885323 2.569405 17 C 5.495087 3.710596 4.731090 12.199178 2.548880 18 C 1.379797 5.995187 7.735621 6.861010 4.432523 19 C 6.832972 5.202641 5.187321 14.186490 3.859096 20 C 6.827682 4.728601 5.264738 13.556321 3.840253 21 C 6.021343 2.196512 1.319623 12.187639 3.601379 22 C 2.309339 6.495597 7.940834 7.767780 4.814545 23 C 7.381508 5.363378 5.456901 14.468207 4.325069 24 C 2.456619 6.692312 8.566934 5.386746 5.534371 25 C 6.387548 1.319986 1.353158 11.659564 4.129271 26 C 3.740778 7.885846 9.651168 4.826644 6.826384 27 C 2.828671 6.456220 8.512964 4.829998 5.574921 28 C 4.874028 8.728340 10.560938 3.505542 7.917667 29 C 4.211916 7.456869 9.528353 3.508449 6.863782 30 C 5.066707 8.540221 10.508235 2.591493 7.937988 31 C 6.466827 9.667196 11.640329 1.157089 9.257720 32 H 3.324383 4.975820 6.088879 10.928999 2.141265 33 H 2.921894 2.735604 4.161717 9.370453 2.157146 34 H 4.010931 3.305702 3.916771 11.028447 2.189815 35 H 2.789734 5.287379 7.162962 9.298827 2.822641 36 H 4.059119 5.511303 6.980791 11.047462 2.769217 37 H 3.259915 6.392847 7.979889 10.142303 3.499807 38 H 3.770636 1.950289 4.081801 9.653525 1.941776 39 H 5.273534 3.574489 4.984770 11.504365 2.711061 40 H 7.560410 6.030731 5.727849 15.020422 4.719814 41 H 7.576273 5.313144 5.863325 13.978916 4.712511 42 H 6.363925 3.225817 2.147385 12.788536 4.007218 43 H 3.351265 7.356620 8.685045 7.736100 5.834639 44 H 7.100951 2.100451 2.148387 11.829694 4.965673 45 H 4.100862 8.318331 9.928679 5.628261 7.126471 46 H 2.444745 5.689883 7.832238 5.650219 4.780683 47 H 5.840290 9.688371 11.446316 3.484483 8.901486 48 H 4.840823 7.570343 9.703584 3.489456 7.181948 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422625 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165403 21 C 4.900759 2.535537 3.615904 6.121883 5.427470 22 C 3.916007 4.576070 6.192788 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530790 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221154 6.572850 6.157395 26 C 6.166607 6.682105 8.333416 6.593435 4.727560 27 C 5.211161 5.747863 7.034551 5.380258 4.114446 28 C 7.354621 7.797377 9.430519 7.667553 5.972630 29 C 6.571058 7.010573 8.300518 6.648697 5.498392 30 C 7.532646 7.944708 9.420308 7.695679 6.299093 31 C 8.911415 9.267240 10.721580 9.006375 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142541 5.073632 3.421957 5.642334 6.450193 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086879 2.874596 3.923985 6.397659 5.602759 43 H 4.950646 5.457033 7.195035 5.791826 3.496425 44 H 6.496964 4.463366 5.019269 7.290404 7.000795 45 H 6.353404 6.877783 8.607192 6.892678 4.856995 46 H 4.553383 5.128093 6.179791 4.627259 3.701630 47 H 8.295335 8.709898 10.418302 8.638850 6.870417 48 H 7.031992 7.427434 8.542406 6.982364 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729301 4.310799 6.798867 4.487943 4.987979 22 C 6.646709 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249583 9.165302 25 C 4.861953 4.345267 7.250920 5.529780 5.066684 26 C 9.112487 9.156483 2.509589 10.475906 10.518602 27 C 8.083720 7.567616 2.480818 9.389347 8.941237 28 C 10.302030 10.145721 3.778048 11.659432 11.522392 29 C 9.400972 8.732631 3.759061 10.690187 10.097025 30 C 10.435952 9.960613 4.269541 11.761412 11.335889 31 C 11.783960 11.180477 5.703927 13.095582 12.546954 32 H 2.732621 3.834485 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742157 34 H 2.888383 4.132013 4.740900 4.163710 5.122269 35 H 4.573337 3.848955 4.086573 5.597080 5.005702 36 H 3.398191 2.998777 5.344250 4.179510 3.846818 37 H 4.559790 4.625169 4.298080 5.519353 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660736 4.801618 7.060735 4.346282 5.358934 43 H 7.565811 8.337008 2.207954 8.900173 9.581540 44 H 5.748221 4.895789 7.966434 6.310734 5.522880 45 H 9.241571 9.551490 2.739007 10.604812 10.885635 46 H 7.313435 6.601666 2.664370 8.576623 7.966097 47 H 11.237188 11.178214 4.653450 12.602209 12.552813 48 H 9.734353 8.808964 4.626268 10.970955 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043307 8.835299 0.000000 24 C 7.775663 2.538227 9.791866 0.000000 25 C 2.087989 7.680936 5.595093 7.925372 0.000000 26 C 8.844709 3.029945 11.092072 1.398755 9.069897 27 C 7.889213 3.766725 9.742775 1.398227 7.678682 28 C 9.864784 4.410949 12.192866 2.419302 9.875400 29 C 9.015221 4.948613 10.974838 2.418631 8.610378 30 C 9.945667 5.212613 12.144152 2.795255 9.669848 31 C 11.167808 6.623555 13.418102 4.229659 10.739259 32 H 4.940911 4.218814 4.815518 5.690457 6.035509 33 H 3.203848 3.832670 6.120535 4.605624 3.871772 34 H 2.648081 4.578737 5.108106 5.994941 4.136968 35 H 6.393206 4.854218 5.749663 4.886784 6.519108 36 H 6.153588 5.777890 4.341758 6.391555 6.577656 37 H 7.003248 4.628221 5.943320 5.360818 7.591878 38 H 3.702624 5.675479 5.133693 5.598715 3.171079 39 H 4.708113 7.286804 3.369636 7.427932 4.306946 40 H 4.986896 8.486822 2.159289 9.959133 6.266777 41 H 5.781238 9.433179 2.138943 9.846516 5.544534 42 H 1.080659 6.923248 5.139262 8.155112 3.146952 43 H 7.607692 1.079181 9.805855 2.942458 8.489476 44 H 3.132014 8.509066 6.182851 8.500618 1.080530 45 H 9.029492 2.734908 11.337364 2.159061 9.482344 46 H 7.255371 4.024908 8.833424 2.140989 6.933404 47 H 10.735306 5.073703 13.185215 3.402323 10.807171 48 H 9.313702 5.888649 11.124700 3.401640 8.674773 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073756 7.511006 8.384840 33 H 5.709589 4.866097 6.793970 6.099932 6.965702 34 H 7.037275 6.422635 8.245262 7.725871 8.553188 35 H 6.208867 4.685978 7.148636 5.868608 7.006722 36 H 7.673280 6.362466 8.730095 7.598728 8.701648 37 H 6.500620 5.568190 7.600428 6.816568 7.742324 38 H 6.934379 5.214785 7.774880 6.282912 7.495161 39 H 8.815332 7.018245 9.696784 8.090648 9.378232 40 H 11.126213 10.208072 12.358853 11.536317 12.551053 41 H 11.224214 9.494968 12.156478 10.573945 11.864474 42 H 9.154328 8.433561 10.255844 9.616183 10.469753 43 H 2.921025 4.307779 4.254801 5.307921 5.290330 44 H 9.644654 8.103554 10.338579 8.912516 10.006122 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282740 3.277210 0.000000 34 H 9.915849 2.613038 1.778631 0.000000 35 H 8.253176 3.057151 4.231621 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540448 1.774279 37 H 9.057420 2.480725 4.851979 4.875153 1.772862 38 H 8.660187 4.038193 2.586020 3.467530 3.459953 39 H 10.528901 4.291891 4.529121 4.591823 3.529979 40 H 13.912165 4.480255 6.133129 4.639569 6.470639 41 H 13.013091 5.771303 6.598841 6.124998 5.566013 42 H 11.739052 4.899320 3.588777 2.548362 6.825079 43 H 6.630670 5.153878 4.677168 5.364095 5.908643 44 H 10.977103 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841825 5.931465 7.069529 6.667497 46 H 4.598915 5.560685 4.360162 5.905371 3.838105 47 H 2.670947 8.953419 7.691484 9.091747 8.164367 48 H 2.672875 8.037529 6.577132 8.241427 6.090522 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128705 4.680005 2.435972 0.000000 40 H 4.990798 6.172178 6.056493 4.945695 0.000000 41 H 4.505567 6.271614 4.790545 2.501493 4.290932 42 H 6.420799 7.176780 4.530114 5.371936 4.624072 43 H 6.813188 5.588184 6.670872 8.347799 9.325436 44 H 7.261054 8.340701 3.696197 4.694896 7.081782 45 H 7.979202 6.701702 7.471963 9.321992 11.165791 46 H 5.535916 4.965291 4.288078 5.996053 9.448511 47 H 9.713287 8.508961 8.810415 10.755611 13.263519 48 H 7.846793 7.236317 6.354706 8.060395 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240425 0.000000 43 H 10.477866 7.589892 0.000000 44 H 5.812868 4.161989 9.319749 0.000000 45 H 11.661208 9.215411 2.264167 10.139487 0.000000 46 H 8.474606 7.866753 4.773332 7.332995 4.286454 47 H 13.207980 11.078420 4.708020 11.277690 2.455119 48 H 10.516630 10.006893 6.327836 8.855377 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993307650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2719 1525. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 -0.000000978 -0.000000689 2 9 0.000000128 -0.000000847 -0.000000235 3 9 -0.000000009 0.000000208 -0.000000071 4 8 -0.000000089 0.000000437 0.000000172 5 7 -0.000000115 -0.000000353 0.000000903 6 7 -0.000000006 -0.000000005 -0.000000456 7 7 -0.000000098 0.000000111 0.000001172 8 7 -0.000000114 -0.000000478 0.000001692 9 7 -0.000000153 0.000001021 0.000000060 10 6 0.000000020 -0.000000028 -0.000000009 11 6 0.000000065 -0.000000122 -0.000000529 12 6 0.000000019 -0.000000471 0.000000420 13 6 0.000000002 0.000000036 0.000000018 14 6 0.000000070 0.000000305 -0.000000910 15 6 0.000000123 -0.000000333 -0.000000530 16 6 0.000000066 -0.000000372 -0.000000088 17 6 -0.000000063 0.000000520 0.000000076 18 6 0.000000095 -0.000000334 -0.000000425 19 6 0.000000060 -0.000000334 -0.000000154 20 6 -0.000000075 0.000000589 0.000000051 21 6 -0.000000109 -0.000000631 0.000001216 22 6 0.000000132 -0.000000820 -0.000000567 23 6 -0.000000028 0.000000145 -0.000000029 24 6 0.000000082 -0.000000025 -0.000000330 25 6 -0.000000223 -0.000000026 0.000001595 26 6 0.000000126 -0.000000231 -0.000000434 27 6 -0.000000025 0.000000501 -0.000000238 28 6 0.000000012 0.000000028 -0.000000354 29 6 -0.000000027 0.000000760 -0.000000071 30 6 -0.000000052 0.000000522 -0.000000137 31 6 -0.000000084 0.000000811 -0.000000041 32 1 0.000000138 -0.000000463 -0.000000675 33 1 0.000000006 -0.000000461 0.000000450 34 1 0.000000051 -0.000000835 0.000000275 35 1 0.000000024 0.000000651 -0.000000784 36 1 0.000000059 0.000000445 -0.000000932 37 1 0.000000131 0.000000217 -0.000001306 38 1 -0.000000129 0.000000494 0.000000546 39 1 -0.000000113 0.000000859 0.000000160 40 1 0.000000108 -0.000000667 -0.000000236 41 1 -0.000000125 0.000000960 0.000000130 42 1 -0.000000001 -0.000001051 0.000001066 43 1 0.000000201 -0.000001101 -0.000000645 44 1 -0.000000261 0.000000318 0.000001904 45 1 0.000000140 -0.000000632 -0.000000579 46 1 -0.000000082 0.000000666 -0.000000129 47 1 0.000000058 -0.000000158 -0.000000394 48 1 -0.000000148 0.000001152 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000523 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 0.000000018 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 42 74 76 81 DE= -4.18D-11 DEPred=-2.87D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 ITU= 0 Eigenvalues --- 0.00121 0.00305 0.00330 0.00473 0.00551 Eigenvalues --- 0.00874 0.01007 0.01193 0.01529 0.01694 Eigenvalues --- 0.01851 0.01929 0.02024 0.02117 0.02125 Eigenvalues --- 0.02174 0.02192 0.02198 0.02214 0.02228 Eigenvalues --- 0.02235 0.02237 0.02257 0.02270 0.02293 Eigenvalues --- 0.02304 0.02316 0.02344 0.02367 0.02511 Eigenvalues --- 0.02556 0.02873 0.02950 0.03906 0.04774 Eigenvalues --- 0.04901 0.04986 0.05485 0.05604 0.05687 Eigenvalues --- 0.05838 0.05895 0.06345 0.06552 0.07066 Eigenvalues --- 0.07521 0.08307 0.08449 0.09433 0.12367 Eigenvalues --- 0.14297 0.15167 0.15405 0.15960 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16029 0.16080 0.16125 0.16786 0.17234 Eigenvalues --- 0.18028 0.19193 0.20554 0.22004 0.22233 Eigenvalues --- 0.22818 0.23136 0.23201 0.24026 0.24178 Eigenvalues --- 0.24458 0.24755 0.24870 0.24999 0.25090 Eigenvalues --- 0.25311 0.25802 0.26280 0.26995 0.27797 Eigenvalues --- 0.27994 0.28704 0.29501 0.30294 0.31536 Eigenvalues --- 0.32346 0.32733 0.33865 0.34564 0.34630 Eigenvalues --- 0.34764 0.34815 0.34988 0.35139 0.35252 Eigenvalues --- 0.35513 0.35540 0.35577 0.35626 0.35696 Eigenvalues --- 0.35753 0.35777 0.35857 0.36005 0.36189 Eigenvalues --- 0.36405 0.40413 0.42372 0.42532 0.42950 Eigenvalues --- 0.43325 0.44204 0.45173 0.46345 0.46580 Eigenvalues --- 0.46999 0.47131 0.47796 0.48038 0.48148 Eigenvalues --- 0.48875 0.49467 0.50366 0.51021 0.52423 Eigenvalues --- 0.52941 0.53481 0.55207 0.56549 0.61676 Eigenvalues --- 0.63817 0.66578 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.17624913D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80869 0.19131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 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A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 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0.00339 D25 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 -0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 -0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 -0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 0.00000 0.00000 -0.00000 0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 -0.00000 0.00000 -0.00000 0.06541 D50 1.14233 -0.00000 -0.00000 0.00000 0.00000 1.14233 D51 -1.99211 -0.00000 -0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 -0.00000 -0.00000 -0.00000 2.17369 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 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0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D102 0.01527 -0.00000 -0.00000 -0.00000 -0.00000 0.01527 D103 0.00576 0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13823 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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=-1.355974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759746 2.566666 2 9 0 -3.543445 -1.055007 1.754652 3 9 0 -7.013408 -1.082254 -1.381403 4 8 0 -0.862330 0.244476 -1.287214 5 7 0 -2.099021 2.037832 0.691478 6 7 0 1.536900 -1.035413 0.247052 7 7 0 -1.809544 2.731370 -0.433525 8 7 0 -3.459847 3.749817 0.707974 9 7 0 8.612168 1.017445 -1.643653 10 6 0 -1.548991 -0.227377 -0.153785 11 6 0 -0.892899 -1.582427 0.254269 12 6 0 -1.400883 0.801087 0.990615 13 6 0 -3.031319 -0.457728 -0.478489 14 6 0 -0.803451 -2.536946 -0.940209 15 6 0 0.470510 -1.411108 0.874469 16 6 0 -3.957856 -0.859280 0.478599 17 6 0 -3.517293 -0.278529 -1.772413 18 6 0 2.641097 -0.992003 1.073311 19 6 0 -5.295856 -1.076199 0.211076 20 6 0 -4.853218 -0.484083 -2.093818 21 6 0 -3.086816 2.660109 1.352017 22 6 0 2.395867 -1.350551 2.367408 23 6 0 -5.720541 -0.879300 -1.091544 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652978 3.745240 -0.378293 26 6 0 5.119440 -0.637657 1.247363 27 6 0 3.985952 -0.089353 -0.805797 28 6 0 6.322554 -0.229877 0.699567 29 6 0 5.185184 0.320058 -1.363215 30 6 0 6.361197 0.252948 -0.611901 31 6 0 7.606796 0.676030 -1.183743 32 1 0 -1.543584 -2.021499 1.015023 33 1 0 -0.341146 1.025304 1.121040 34 1 0 -1.805786 0.414226 1.924121 35 1 0 -0.140027 -2.123288 -1.698985 36 1 0 -1.788613 -2.697632 -1.382193 37 1 0 -0.408849 -3.503380 -0.619114 38 1 0 -1.035536 1.201912 -1.363740 39 1 0 -2.814125 0.022686 -2.538478 40 1 0 -5.978577 -1.386709 0.991358 41 1 0 -5.223748 -0.343251 -3.101749 42 1 0 -3.491585 2.291189 2.283620 43 1 0 3.081604 -1.391260 3.199719 44 1 0 -2.680968 4.504527 -1.146568 45 1 0 5.108604 -1.019403 2.261934 46 1 0 3.068352 -0.041280 -1.378718 47 1 0 7.236042 -0.286105 1.280156 48 1 0 5.216732 0.693712 -2.380213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629867 4.257932 6.293238 0.000000 5 N 5.098632 3.575241 6.179237 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122241 4.781451 7 N 5.972413 4.704379 6.520920 2.794752 1.352932 8 N 7.172578 4.918216 6.351551 4.797425 2.187009 9 N 9.349650 12.790718 15.768200 9.512657 11.010159 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691033 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909399 4.118979 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031550 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222280 9.962090 4.401700 5.638655 19 C 6.514867 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970965 3.764666 6.074125 4.212976 1.341372 22 C 1.717605 5.978148 10.132129 5.149391 5.873151 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597604 11.121870 5.186147 6.576428 25 C 7.105466 5.327735 6.582118 4.035828 2.089622 26 C 4.709789 8.687756 12.422322 6.556204 7.718383 27 C 4.970124 8.011255 11.059073 4.883548 6.617677 28 C 6.082374 9.956505 13.524233 7.469596 8.721554 29 C 6.287466 9.370211 12.278943 6.048463 7.760938 30 C 6.764311 10.267096 13.463096 7.255030 8.744135 31 C 8.194884 11.660126 14.726880 8.480745 9.978670 32 H 2.772961 2.341069 6.045165 3.301370 4.109910 33 H 3.318808 3.870902 7.431225 2.584765 2.073611 34 H 3.408565 2.281846 6.347067 3.351357 2.059488 35 H 4.370559 4.965087 6.959022 2.509499 5.183329 36 H 4.781765 3.951892 5.468815 3.085940 5.178908 37 H 3.809006 4.631953 7.075531 3.833853 5.939644 38 H 5.231714 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864608 3.388144 6.100471 4.883940 2.130337 43 H 2.453821 6.789150 11.090150 6.193772 6.699912 44 H 8.045491 6.330035 7.073705 4.634140 3.130760 45 H 4.441693 8.666981 12.657844 7.060162 7.985166 46 H 4.893055 7.386577 10.135361 3.942118 5.942237 47 H 6.784520 10.817288 14.517734 8.512140 9.637979 48 H 7.108815 9.843568 12.398710 6.192855 8.047496 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630806 12.598792 0.000000 10 C 3.215014 2.983341 4.495784 10.344972 0.000000 11 C 2.490622 4.463423 5.935309 10.035325 1.559848 12 C 3.543471 2.433346 3.607524 10.356030 1.545744 13 C 4.661411 3.415422 4.392581 11.794259 1.534859 14 C 3.023480 5.387402 7.021135 10.088727 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282520 4.641594 12.885323 2.569405 17 C 5.495087 3.710596 4.731088 12.199179 2.548880 18 C 1.379797 5.995188 7.735622 6.861010 4.432523 19 C 6.832972 5.202640 5.187318 14.186490 3.859096 20 C 6.827682 4.728600 5.264735 13.556322 3.840253 21 C 6.021344 2.196512 1.319623 12.187642 3.601378 22 C 2.309339 6.495598 7.940835 7.767780 4.814545 23 C 7.381508 5.363378 5.456897 14.468207 4.325069 24 C 2.456619 6.692313 8.566936 5.386746 5.534372 25 C 6.387548 1.319986 1.353158 11.659567 4.129271 26 C 3.740779 7.885845 9.651167 4.826644 6.826384 27 C 2.828670 6.456225 8.512969 4.829998 5.574923 28 C 4.874028 8.728339 10.560938 3.505542 7.917666 29 C 4.211916 7.456874 9.528359 3.508449 6.863783 30 C 5.066707 8.540223 10.508238 2.591493 7.937988 31 C 6.466827 9.667198 11.640333 1.157089 9.257721 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921894 2.735603 4.161717 9.370454 2.157146 34 H 4.010930 3.305702 3.916771 11.028448 2.189815 35 H 2.789734 5.287379 7.162962 9.298827 2.822641 36 H 4.059119 5.511304 6.980789 11.047462 2.769218 37 H 3.259915 6.392847 7.979888 10.142302 3.499807 38 H 3.770637 1.950290 4.081801 9.653527 1.941776 39 H 5.273534 3.574490 4.984768 11.504365 2.711061 40 H 7.560410 6.030730 5.727845 15.020423 4.719814 41 H 7.576273 5.313144 5.863322 13.978916 4.712511 42 H 6.363925 3.225817 2.147385 12.788539 4.007217 43 H 3.351265 7.356621 8.685047 7.736101 5.834639 44 H 7.100952 2.100451 2.148387 11.829698 4.965672 45 H 4.100863 8.318327 9.928675 5.628261 7.126470 46 H 2.444744 5.689891 7.832247 5.650219 4.780685 47 H 5.840290 9.688369 11.446314 3.484483 8.901485 48 H 4.840823 7.570350 9.703592 3.489457 7.181949 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576070 6.192787 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530790 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166607 6.682104 8.333415 6.593437 4.727560 27 C 5.211161 5.747866 7.034552 5.380256 4.114445 28 C 7.354621 7.797376 9.430519 7.667554 5.972631 29 C 6.571057 7.010576 8.300519 6.648695 5.498392 30 C 7.532646 7.944709 9.420309 7.695679 6.299093 31 C 8.911415 9.267241 10.721580 9.006374 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642334 6.450193 41 H 5.617354 5.715877 3.420722 5.387353 7.026750 42 H 5.086878 2.874596 3.923982 6.397657 5.602759 43 H 4.950646 5.457033 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353405 6.877779 8.607191 6.892681 4.856995 46 H 4.553383 5.128098 6.179792 4.627256 3.701630 47 H 8.295335 8.709896 10.418301 8.638852 6.870418 48 H 7.031991 7.427438 8.542407 6.982361 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310797 6.798868 4.487940 4.987976 22 C 6.646709 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249583 9.165302 25 C 4.861952 4.345265 7.250922 5.529778 5.066682 26 C 9.112486 9.156483 2.509589 10.475906 10.518602 27 C 8.083721 7.567617 2.480818 9.389348 8.941238 28 C 10.302029 10.145721 3.778048 11.659432 11.522392 29 C 9.400973 8.732631 3.759061 10.690188 10.097026 30 C 10.435952 9.960614 4.269542 11.761412 11.335890 31 C 11.783961 11.180478 5.703928 13.095582 12.546954 32 H 2.732620 3.834485 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742156 34 H 2.888382 4.132013 4.740900 4.163709 5.122269 35 H 4.573337 3.848955 4.086573 5.597080 5.005703 36 H 3.398191 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625169 4.298080 5.519353 5.571653 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660732 4.801616 7.060736 4.346278 5.358931 43 H 7.565810 8.337008 2.207954 8.900173 9.581540 44 H 5.748219 4.895788 7.966435 6.310732 5.522878 45 H 9.241570 9.551489 2.739007 10.604812 10.885634 46 H 7.313436 6.601667 2.664370 8.576625 7.966098 47 H 11.237187 11.178214 4.653450 12.602209 12.552813 48 H 9.734354 8.808966 4.626269 10.970956 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775665 2.538227 9.791866 0.000000 25 C 2.087989 7.680937 5.595091 7.925374 0.000000 26 C 8.844708 3.029945 11.092072 1.398755 9.069896 27 C 7.889218 3.766725 9.742775 1.398227 7.678688 28 C 9.864784 4.410950 12.192866 2.419302 9.875399 29 C 9.015227 4.948613 10.974839 2.418631 8.610384 30 C 9.945670 5.212613 12.144152 2.795255 9.669851 31 C 11.167811 6.623555 13.418102 4.229659 10.739263 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203849 3.832670 6.120534 4.605625 3.871772 34 H 2.648081 4.578737 5.108106 5.994941 4.136968 35 H 6.393205 4.854218 5.749663 4.886784 6.519108 36 H 6.153587 5.777890 4.341758 6.391555 6.577655 37 H 7.003247 4.628220 5.943320 5.360818 7.591877 38 H 3.702624 5.675479 5.133693 5.598716 3.171079 39 H 4.708111 7.286804 3.369636 7.427932 4.306945 40 H 4.986893 8.486822 2.159289 9.959133 6.266775 41 H 5.781235 9.433179 2.138943 9.846516 5.544532 42 H 1.080659 6.923249 5.139258 8.155114 3.146952 43 H 7.607693 1.079181 9.805855 2.942459 8.489477 44 H 3.132014 8.509067 6.182849 8.500619 1.080530 45 H 9.029489 2.734908 11.337364 2.159061 9.482340 46 H 7.255379 4.024908 8.833425 2.140990 6.933412 47 H 10.735304 5.073703 13.185215 3.402323 10.807169 48 H 9.313709 5.888650 11.124701 3.401640 8.674782 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073757 7.511006 8.384840 33 H 5.709588 4.866100 6.793969 6.099935 6.965703 34 H 7.037273 6.422638 8.245261 7.725873 8.553189 35 H 6.208869 4.685976 7.148637 5.868607 7.006722 36 H 7.673282 6.362464 8.730096 7.598727 8.701648 37 H 6.500622 5.568187 7.600430 6.816566 7.742324 38 H 6.934378 5.214787 7.774879 6.282915 7.495162 39 H 8.815332 7.018246 9.696784 8.090649 9.378232 40 H 11.126212 10.208072 12.358853 11.536318 12.551054 41 H 11.224214 9.494969 12.156478 10.573946 11.864474 42 H 9.154328 8.433566 10.255843 9.616188 10.469755 43 H 2.921025 4.307780 4.254801 5.307921 5.290331 44 H 9.644653 8.103560 10.338579 8.912523 10.006125 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282741 3.277210 0.000000 34 H 9.915849 2.613037 1.778631 0.000000 35 H 8.253176 3.057151 4.231622 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540448 1.774279 37 H 9.057419 2.480725 4.851979 4.875153 1.772862 38 H 8.660188 4.038193 2.586020 3.467530 3.459954 39 H 10.528901 4.291891 4.529121 4.591823 3.529979 40 H 13.912165 4.480255 6.133128 4.639569 6.470639 41 H 13.013091 5.771303 6.598840 6.124998 5.566013 42 H 11.739055 4.899319 3.588777 2.548361 6.825078 43 H 6.630670 5.153878 4.677168 5.364095 5.908643 44 H 10.977107 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841826 5.931462 7.069526 6.667500 46 H 4.598915 5.560684 4.360168 5.905375 3.838102 47 H 2.670947 8.953419 7.691482 9.091745 8.164369 48 H 2.672875 8.037529 6.577137 8.241430 6.090520 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128706 4.680005 2.435972 0.000000 40 H 4.990798 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790545 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371935 4.624068 43 H 6.813188 5.588184 6.670872 8.347799 9.325436 44 H 7.261054 8.340702 3.696197 4.694895 7.081780 45 H 7.979205 6.701706 7.471961 9.321991 11.165790 46 H 5.535913 4.965286 4.288083 5.996055 9.448512 47 H 9.713288 8.508963 8.810414 10.755611 13.263518 48 H 7.846791 7.236313 6.354710 8.060396 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240422 0.000000 43 H 10.477867 7.589893 0.000000 44 H 5.812866 4.161989 9.319750 0.000000 45 H 11.661208 9.215407 2.264166 10.139483 0.000000 46 H 8.474606 7.866760 4.773332 7.333004 4.286455 47 H 13.207980 11.078419 4.708020 11.277688 2.455119 48 H 10.516631 10.006900 6.327837 8.855386 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993471124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 767. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000000941 -0.000000738 2 9 0.000000110 -0.000000844 -0.000000271 3 9 -0.000000016 0.000000204 -0.000000076 4 8 -0.000000053 0.000000433 0.000000172 5 7 -0.000000092 -0.000000407 0.000000977 6 7 -0.000000037 -0.000000040 -0.000000542 7 7 -0.000000138 0.000000068 0.000001116 8 7 -0.000000091 -0.000000486 0.000001682 9 7 -0.000000165 0.000001025 0.000000068 10 6 -0.000000001 -0.000000036 0.000000011 11 6 0.000000087 -0.000000132 -0.000000535 12 6 0.000000011 -0.000000489 0.000000424 13 6 -0.000000021 0.000000035 0.000000031 14 6 0.000000067 0.000000314 -0.000000904 15 6 0.000000061 -0.000000331 -0.000000477 16 6 0.000000064 -0.000000386 -0.000000054 17 6 -0.000000064 0.000000523 0.000000074 18 6 0.000000116 -0.000000316 -0.000000333 19 6 0.000000072 -0.000000327 -0.000000155 20 6 -0.000000090 0.000000582 0.000000047 21 6 -0.000000094 -0.000000603 0.000001188 22 6 0.000000112 -0.000000847 -0.000000530 23 6 -0.000000024 0.000000148 -0.000000017 24 6 0.000000103 -0.000000027 -0.000000313 25 6 -0.000000244 0.000000060 0.000001622 26 6 0.000000175 -0.000000259 -0.000000425 27 6 -0.000000033 0.000000540 -0.000000268 28 6 0.000000010 0.000000015 -0.000000388 29 6 0.000000011 0.000000795 -0.000000061 30 6 -0.000000054 0.000000516 -0.000000112 31 6 -0.000000081 0.000000807 -0.000000050 32 1 0.000000138 -0.000000460 -0.000000685 33 1 0.000000012 -0.000000448 0.000000450 34 1 0.000000061 -0.000000835 0.000000270 35 1 0.000000027 0.000000652 -0.000000791 36 1 0.000000060 0.000000448 -0.000000932 37 1 0.000000131 0.000000219 -0.000001307 38 1 -0.000000125 0.000000501 0.000000546 39 1 -0.000000110 0.000000852 0.000000156 40 1 0.000000108 -0.000000665 -0.000000241 41 1 -0.000000127 0.000000957 0.000000127 42 1 0.000000011 -0.000001049 0.000001061 43 1 0.000000200 -0.000001099 -0.000000662 44 1 -0.000000260 0.000000314 0.000001901 45 1 0.000000134 -0.000000660 -0.000000599 46 1 -0.000000111 0.000000686 -0.000000128 47 1 0.000000052 -0.000000182 -0.000000409 48 1 -0.000000158 0.000001175 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 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 42 74 76 82 DE= 2.23D-11 DEPred=-1.36D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= -1 0 Eigenvalues --- 0.00145 0.00316 0.00327 0.00463 0.00552 Eigenvalues --- 0.00869 0.01001 0.01176 0.01528 0.01684 Eigenvalues --- 0.01852 0.01938 0.02022 0.02115 0.02125 Eigenvalues --- 0.02173 0.02191 0.02197 0.02214 0.02228 Eigenvalues --- 0.02236 0.02237 0.02257 0.02270 0.02294 Eigenvalues --- 0.02304 0.02316 0.02343 0.02359 0.02507 Eigenvalues --- 0.02556 0.02878 0.02949 0.03907 0.04878 Eigenvalues --- 0.04968 0.05023 0.05481 0.05604 0.05684 Eigenvalues --- 0.05831 0.05920 0.06400 0.06541 0.07164 Eigenvalues --- 0.08217 0.08409 0.08432 0.09423 0.12327 Eigenvalues --- 0.14176 0.15072 0.15425 0.15947 0.15995 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16016 Eigenvalues --- 0.16030 0.16077 0.16129 0.16794 0.17202 Eigenvalues --- 0.18017 0.19216 0.20665 0.21981 0.22205 Eigenvalues --- 0.22799 0.23031 0.23225 0.24035 0.24149 Eigenvalues --- 0.24457 0.24732 0.24883 0.24996 0.25082 Eigenvalues --- 0.25312 0.25799 0.26262 0.26975 0.27685 Eigenvalues --- 0.28025 0.28712 0.29538 0.30649 0.31517 Eigenvalues --- 0.32346 0.32668 0.33871 0.34565 0.34634 Eigenvalues --- 0.34765 0.34818 0.34990 0.35142 0.35228 Eigenvalues --- 0.35512 0.35540 0.35584 0.35624 0.35694 Eigenvalues --- 0.35750 0.35820 0.35882 0.36002 0.36181 Eigenvalues --- 0.36423 0.40500 0.42350 0.42470 0.42877 Eigenvalues --- 0.43344 0.44166 0.45145 0.46343 0.46647 Eigenvalues --- 0.47006 0.47206 0.47794 0.47985 0.48181 Eigenvalues --- 0.48898 0.49464 0.50243 0.51097 0.52439 Eigenvalues --- 0.52930 0.53470 0.55183 0.56562 0.61737 Eigenvalues --- 0.63814 0.66584 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.65913651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45471047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 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D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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=-1.182850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759739 2.566673 2 9 0 -3.543446 -1.054995 1.754657 3 9 0 -7.013409 -1.082262 -1.381397 4 8 0 -0.862330 0.244466 -1.287218 5 7 0 -2.099018 2.037836 0.691464 6 7 0 1.536898 -1.035414 0.247056 7 7 0 -1.809542 2.731365 -0.433545 8 7 0 -3.459839 3.749824 0.707952 9 7 0 8.612162 1.017462 -1.643646 10 6 0 -1.548991 -0.227380 -0.153785 11 6 0 -0.892900 -1.582428 0.254276 12 6 0 -1.400881 0.801091 0.990608 13 6 0 -3.031320 -0.457732 -0.478488 14 6 0 -0.803452 -2.536953 -0.940197 15 6 0 0.470509 -1.411107 0.874476 16 6 0 -3.957856 -0.859276 0.478603 17 6 0 -3.517294 -0.278542 -1.772413 18 6 0 2.641097 -0.992003 1.073315 19 6 0 -5.295857 -1.076197 0.211082 20 6 0 -4.853218 -0.484098 -2.093817 21 6 0 -3.086809 2.660120 1.352001 22 6 0 2.395867 -1.350546 2.367413 23 6 0 -5.720541 -0.879307 -1.091540 24 6 0 3.935180 -0.570504 0.506057 25 6 0 -2.652972 3.745238 -0.378318 26 6 0 5.119449 -0.637717 1.247343 27 6 0 3.985939 -0.089292 -0.805773 28 6 0 6.322562 -0.229933 0.699548 29 6 0 5.185170 0.320124 -1.363190 30 6 0 6.361193 0.252956 -0.611897 31 6 0 7.606791 0.676043 -1.183737 32 1 0 -1.543585 -2.021496 1.015032 33 1 0 -0.341143 1.025308 1.121030 34 1 0 -1.805784 0.414236 1.924117 35 1 0 -0.140027 -2.123300 -1.698975 36 1 0 -1.788614 -2.697641 -1.382181 37 1 0 -0.408851 -3.503386 -0.619097 38 1 0 -1.035537 1.201901 -1.363750 39 1 0 -2.814125 0.022667 -2.538479 40 1 0 -5.978578 -1.386702 0.991366 41 1 0 -5.223748 -0.343273 -3.101749 42 1 0 -3.491576 2.291207 2.283608 43 1 0 3.081604 -1.391247 3.199724 44 1 0 -2.680963 4.504519 -1.146597 45 1 0 5.108621 -1.019517 2.261894 46 1 0 3.068332 -0.041176 -1.378677 47 1 0 7.236059 -0.286207 1.280119 48 1 0 5.216710 0.693827 -2.380170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098634 3.575242 6.179240 2.942916 0.000000 6 N 2.557510 5.299353 8.704126 3.122241 4.781448 7 N 5.972416 4.704378 6.520920 2.794751 1.352932 8 N 7.172580 4.918217 6.351558 4.797425 2.187009 9 N 9.349649 12.790714 15.768199 9.512653 11.010144 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390539 3.840854 12 C 3.691036 2.935884 6.377609 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909611 14 C 3.909399 4.118982 6.393305 2.803601 5.026878 15 C 1.748576 4.124727 7.823435 3.031551 4.304784 16 C 5.218958 1.355859 3.584093 3.730771 3.448746 17 C 6.256458 3.611618 3.608557 2.749142 3.667125 18 C 2.536730 6.222280 9.962090 4.401700 5.638654 19 C 6.514868 2.335384 2.342224 4.862634 4.488624 20 C 7.391056 4.105140 2.351971 4.136254 4.658708 21 C 5.970966 3.764668 6.074131 4.212976 1.341372 22 C 1.717605 5.978149 10.132129 5.149392 5.873153 23 C 7.476087 3.587680 1.340416 4.990328 4.980388 24 C 3.983939 7.597604 11.121869 5.186146 6.576424 25 C 7.105469 5.327735 6.582123 4.035828 2.089622 26 C 4.709790 8.687764 12.422324 6.556213 7.718409 27 C 4.970122 8.011244 11.059068 4.883533 6.617635 28 C 6.082373 9.956511 13.524235 7.469603 8.721574 29 C 6.287465 9.370200 12.278939 6.048450 7.760897 30 C 6.764310 10.267093 13.463095 7.255027 8.744125 31 C 8.194883 11.660122 14.726879 8.480742 9.978657 32 H 2.772962 2.341071 6.045164 3.301370 4.109912 33 H 3.318810 3.870902 7.431226 2.584765 2.073611 34 H 3.408567 2.281847 6.347069 3.351357 2.059489 35 H 4.370558 4.965089 6.959023 2.509498 5.183328 36 H 4.781765 3.951895 5.468815 3.085938 5.178908 37 H 3.809005 4.631956 7.075530 3.833852 5.939644 38 H 5.231717 4.594306 6.399427 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873606 40 H 6.910533 2.573424 2.606446 5.833408 5.183473 41 H 8.348630 5.187932 2.590097 4.760245 5.460960 42 H 5.864609 3.388148 6.100480 4.883941 2.130337 43 H 2.453822 6.789151 11.090150 6.193773 6.699912 44 H 8.045493 6.330035 7.073708 4.634140 3.130760 45 H 4.441694 8.666996 12.657848 7.060177 7.985218 46 H 4.893053 7.386557 10.135352 3.942088 5.942161 47 H 6.784520 10.817298 14.517738 8.512152 9.638016 48 H 7.108813 9.843551 12.398703 6.192834 8.047432 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605815 10.630792 12.598771 0.000000 10 C 3.215013 2.983341 4.495785 10.344968 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543468 2.433346 3.607524 10.356020 1.545744 13 C 4.661410 3.415421 4.392584 11.794256 1.534859 14 C 3.023480 5.387401 7.021136 10.088731 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502451 4.282519 4.641597 12.885320 2.569405 17 C 5.495086 3.710596 4.731093 12.199177 2.548880 18 C 1.379797 5.995188 7.735621 6.861010 4.432523 19 C 6.832972 5.202640 5.187322 14.186487 3.859096 20 C 6.827681 4.728601 5.264742 13.556320 3.840253 21 C 6.021341 2.196512 1.319623 12.187623 3.601379 22 C 2.309340 6.495601 7.940836 7.767779 4.814546 23 C 7.381507 5.363378 5.456904 14.468205 4.325069 24 C 2.456619 6.692310 8.566930 5.386745 5.534371 25 C 6.387546 1.319986 1.353158 11.659549 4.129272 26 C 3.740776 7.885874 9.651199 4.826643 6.826392 27 C 2.828674 6.456180 8.512918 4.829998 5.574909 28 C 4.874026 8.728362 10.560962 3.505541 7.917673 29 C 4.211919 7.456830 9.528307 3.508449 6.863770 30 C 5.066707 8.540213 10.508223 2.591493 7.937985 31 C 6.466827 9.667185 11.640315 1.157089 9.257717 32 H 3.324383 4.975821 6.088880 10.929000 2.141265 33 H 2.921891 2.735604 4.161717 9.370442 2.157146 34 H 4.010928 3.305702 3.916771 11.028437 2.189815 35 H 2.789733 5.287377 7.162962 9.298831 2.822641 36 H 4.059119 5.511302 6.980791 11.047466 2.769217 37 H 3.259915 6.392846 7.979889 10.142310 3.499807 38 H 3.770636 1.950289 4.081801 9.653521 1.941776 39 H 5.273533 3.574490 4.984773 11.504364 2.711061 40 H 7.560409 6.030730 5.727850 15.020420 4.719814 41 H 7.576272 5.313145 5.863329 13.978916 4.712511 42 H 6.363922 3.225817 2.147385 12.788520 4.007219 43 H 3.351265 7.356622 8.685046 7.736097 5.834640 44 H 7.100950 2.100451 2.148387 11.829679 4.965673 45 H 4.100857 8.318382 9.928739 5.628262 7.126485 46 H 2.444751 5.689807 7.832159 5.650220 4.780659 47 H 5.840288 9.688410 11.446360 3.484483 8.901497 48 H 4.840827 7.570279 9.703510 3.489456 7.181930 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844199 4.480140 17 C 3.563008 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422625 5.905069 4.278553 2.219602 19 C 4.432174 4.393485 2.446658 4.862196 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900760 2.535537 3.615905 6.121884 5.427470 22 C 3.916007 4.576071 6.192788 4.752210 2.437116 23 C 5.060802 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530787 7.036630 5.330404 3.584172 25 C 5.646420 3.479898 4.221154 6.572850 6.157395 26 C 6.166604 6.682124 8.333421 6.593420 4.727558 27 C 5.211164 5.747834 7.034542 5.380277 4.114447 28 C 7.354618 7.797391 9.430523 7.667541 5.972629 29 C 6.571060 7.010546 8.300509 6.648714 5.498394 30 C 7.532646 7.944700 9.420306 7.695682 6.299093 31 C 8.911416 9.267231 10.721578 9.006378 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141508 2.579861 34 H 2.758331 1.088596 2.834568 4.233023 3.100828 35 H 2.162070 4.168413 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755747 39 H 3.750589 3.880420 2.126387 3.626150 4.949019 40 H 5.142541 5.073633 3.421957 5.642335 6.450193 41 H 5.617353 5.715879 3.420722 5.387352 7.026749 42 H 5.086880 2.874596 3.923987 6.397660 5.602758 43 H 4.950646 5.457033 7.195035 5.791826 3.496425 44 H 6.496964 4.463366 5.019269 7.290403 7.000796 45 H 6.353397 6.877819 8.607202 6.892649 4.856990 46 H 4.553389 5.128039 6.179774 4.627297 3.701634 47 H 8.295331 8.709923 10.418310 8.638831 6.870415 48 H 7.031997 7.427392 8.542393 6.982393 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821507 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729302 4.310802 6.798865 4.487945 4.987982 22 C 6.646710 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798463 1.474481 9.249582 9.165302 25 C 4.861953 4.345269 7.250921 5.529780 5.066686 26 C 9.112493 9.156487 2.509589 10.475910 10.518605 27 C 8.083711 7.567609 2.480818 9.389340 8.941232 28 C 10.302034 10.145724 3.778048 11.659435 11.522394 29 C 9.400964 8.732625 3.759061 10.690181 10.097021 30 C 10.435949 9.960612 4.269541 11.761410 11.335888 31 C 11.783958 11.180476 5.703927 13.095579 12.546953 32 H 2.732621 3.834483 4.309851 3.952147 4.793976 33 H 4.128557 4.489986 3.600774 5.458344 5.742157 34 H 2.888383 4.132014 4.740899 4.163711 5.122270 35 H 4.573338 3.848955 4.086571 5.597082 5.005703 36 H 3.398193 2.998776 5.344248 4.179512 3.846817 37 H 4.559792 4.625167 4.298079 5.519354 5.571651 38 H 4.022769 2.918533 4.926473 5.081353 4.236777 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660738 4.801622 7.060733 4.346285 5.358939 43 H 7.565811 8.337008 2.207954 8.900173 9.581540 44 H 5.748220 4.895791 7.966435 6.310733 5.522881 45 H 9.241581 9.551496 2.739006 10.604820 10.885639 46 H 7.313419 6.601654 2.664370 8.576611 7.966088 47 H 11.237196 11.178220 4.653450 12.602215 12.552818 48 H 9.734340 8.808955 4.626269 10.970945 10.142631 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043310 8.835299 0.000000 24 C 7.775660 2.538227 9.791866 0.000000 25 C 2.087989 7.680939 5.595095 7.925370 0.000000 26 C 8.844736 3.029947 11.092075 1.398755 9.069928 27 C 7.889171 3.766723 9.742769 1.398227 7.678638 28 C 9.864805 4.410950 12.192868 2.419302 9.875424 29 C 9.015180 4.948610 10.974833 2.418631 8.610334 30 C 9.945656 5.212611 12.144151 2.795254 9.669838 31 C 11.167794 6.623553 13.418100 4.229659 10.739246 32 H 4.940912 4.218815 4.815517 5.690457 6.035510 33 H 3.203848 3.832672 6.120535 4.605621 3.871772 34 H 2.648081 4.578738 5.108108 5.994937 4.136968 35 H 6.393206 4.854216 5.749664 4.886783 6.519108 36 H 6.153589 5.777889 4.341758 6.391554 6.577655 37 H 7.003248 4.628219 5.943319 5.360819 7.591877 38 H 3.702624 5.675482 5.133692 5.598716 3.171079 39 H 4.708116 7.286804 3.369637 7.427932 4.306949 40 H 4.986898 8.486822 2.159289 9.959132 6.266777 41 H 5.781242 9.433179 2.138943 9.846515 5.544537 42 H 1.080659 6.923249 5.139267 8.155108 3.146952 43 H 7.607692 1.079181 9.805855 2.942457 8.489478 44 H 3.132015 8.509069 6.182851 8.500616 1.080530 45 H 9.029546 2.734913 11.337369 2.159060 9.482401 46 H 7.255299 4.024904 8.833414 2.140990 6.933323 47 H 10.735344 5.073705 13.185220 3.402323 10.807215 48 H 9.313637 5.888646 11.124693 3.401640 8.674699 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809173 6.133871 8.073754 7.511009 8.384841 33 H 5.709612 4.866060 6.793986 6.099899 6.965693 34 H 7.037292 6.422608 8.245274 7.725844 8.553180 35 H 6.208851 4.685999 7.148623 5.868627 7.006725 36 H 7.673266 6.362483 8.730084 7.598745 8.701650 37 H 6.500597 5.568220 7.600411 6.816596 7.742329 38 H 6.934396 5.214761 7.774894 6.282891 7.495158 39 H 8.815336 7.018239 9.696787 8.090643 9.378231 40 H 11.126217 10.208065 12.358856 11.536310 12.551051 41 H 11.224216 9.494965 12.156480 10.573942 11.864473 42 H 9.154354 8.433521 10.255862 9.616144 10.469741 43 H 2.921029 4.307774 4.254803 5.307915 5.290328 44 H 9.644686 8.103508 10.338605 8.912470 10.006112 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385104 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282729 3.277211 0.000000 34 H 9.915839 2.613040 1.778631 0.000000 35 H 8.253180 3.057151 4.231619 4.726587 0.000000 36 H 9.984726 2.502766 4.713977 4.540449 1.774279 37 H 9.057426 2.480725 4.851978 4.875153 1.772862 38 H 8.660183 4.038193 2.586020 3.467530 3.459952 39 H 10.528899 4.291889 4.529121 4.591823 3.529977 40 H 13.912162 4.480255 6.133129 4.639570 6.470641 41 H 13.013091 5.771301 6.598841 6.125000 5.566013 42 H 11.739037 4.899322 3.588776 2.548362 6.825080 43 H 6.630667 5.153879 4.677168 5.364094 5.908642 44 H 10.977090 6.968152 4.766739 5.188992 7.119653 45 H 4.581282 6.841818 5.931510 7.069564 6.667467 46 H 4.598915 5.560691 4.360097 5.905324 3.838150 47 H 2.670946 8.953415 7.691513 9.091770 8.164346 48 H 2.672875 8.037534 6.577082 8.241387 6.090555 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128702 4.680002 2.435971 0.000000 40 H 4.990800 6.172180 6.056492 4.945695 0.000000 41 H 4.505565 6.271611 4.790544 2.501494 4.290932 42 H 6.420801 7.176781 4.530114 5.371940 4.624076 43 H 6.813188 5.588184 6.670874 8.347799 9.325436 44 H 7.261053 8.340701 3.696197 4.694898 7.081782 45 H 7.979175 6.701657 7.471992 9.321997 11.165798 46 H 5.535950 4.965346 4.288030 5.996041 9.448499 47 H 9.713268 8.508931 8.810437 10.755617 13.263525 48 H 7.846821 7.236361 6.354670 8.060386 11.875619 41 42 43 44 45 41 H 0.000000 42 H 6.240430 0.000000 43 H 10.477866 7.589890 0.000000 44 H 5.812870 4.161989 9.319751 0.000000 45 H 11.661210 9.215463 2.264179 10.139547 0.000000 46 H 8.474599 7.866685 4.773325 7.332912 4.286454 47 H 13.207983 11.078457 4.708024 11.277736 2.455120 48 H 10.516626 10.006832 6.327830 8.855298 4.949342 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994795190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3648 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3056 1657. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000001088 -0.000000648 2 9 0.000000187 -0.000000857 -0.000000113 3 9 0.000000016 0.000000211 -0.000000060 4 8 -0.000000082 0.000000485 0.000000210 5 7 -0.000000109 -0.000000442 0.000000750 6 7 0.000000085 0.000000006 -0.000000275 7 7 -0.000000067 0.000000196 0.000001377 8 7 -0.000000069 -0.000000343 0.000001709 9 7 -0.000000110 0.000001030 0.000000033 10 6 0.000000024 0.000000010 -0.000000058 11 6 0.000000055 -0.000000043 -0.000000510 12 6 0.000000048 -0.000000462 0.000000400 13 6 0.000000004 0.000000002 0.000000028 14 6 0.000000073 0.000000300 -0.000000898 15 6 0.000000151 -0.000000319 -0.000000611 16 6 0.000000069 -0.000000331 -0.000000260 17 6 -0.000000107 0.000000515 0.000000054 18 6 0.000000219 -0.000000316 -0.000000537 19 6 -0.000000011 -0.000000344 -0.000000188 20 6 -0.000000036 0.000000594 0.000000075 21 6 -0.000000088 -0.000000630 0.000001189 22 6 0.000000152 -0.000000733 -0.000000752 23 6 -0.000000022 0.000000150 -0.000000030 24 6 -0.000000040 -0.000000008 -0.000000425 25 6 -0.000000288 -0.000000184 0.000001478 26 6 -0.000000036 -0.000000254 -0.000000502 27 6 -0.000000009 0.000000470 -0.000000098 28 6 0.000000041 0.000000015 -0.000000296 29 6 -0.000000216 0.000000716 -0.000000073 30 6 -0.000000064 0.000000530 -0.000000175 31 6 -0.000000048 0.000000829 -0.000000042 32 1 0.000000126 -0.000000460 -0.000000641 33 1 -0.000000011 -0.000000474 0.000000449 34 1 0.000000029 -0.000000834 0.000000305 35 1 0.000000017 0.000000644 -0.000000779 36 1 0.000000058 0.000000439 -0.000000939 37 1 0.000000135 0.000000201 -0.000001314 38 1 -0.000000103 0.000000474 0.000000527 39 1 -0.000000149 0.000000854 0.000000189 40 1 0.000000104 -0.000000668 -0.000000220 41 1 -0.000000114 0.000000961 0.000000147 42 1 -0.000000032 -0.000001082 0.000001122 43 1 0.000000231 -0.000001104 -0.000000596 44 1 -0.000000273 0.000000320 0.000001930 45 1 0.000000160 -0.000000619 -0.000000516 46 1 0.000000010 0.000000646 -0.000000111 47 1 0.000000085 -0.000000145 -0.000000359 48 1 -0.000000129 0.000001142 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000526 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 0.000000042 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 74 76 83 DE= 3.05D-11 DEPred=-1.18D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 -1 0 Eigenvalues --- 0.00128 0.00303 0.00329 0.00470 0.00554 Eigenvalues --- 0.00872 0.01004 0.01188 0.01530 0.01694 Eigenvalues --- 0.01852 0.01935 0.02023 0.02116 0.02125 Eigenvalues --- 0.02174 0.02192 0.02198 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02257 0.02270 0.02294 Eigenvalues --- 0.02304 0.02316 0.02348 0.02371 0.02509 Eigenvalues --- 0.02557 0.02867 0.02953 0.03909 0.04843 Eigenvalues --- 0.04912 0.04991 0.05484 0.05604 0.05690 Eigenvalues --- 0.05851 0.05917 0.06372 0.06554 0.07123 Eigenvalues --- 0.07724 0.08316 0.08460 0.09433 0.12371 Eigenvalues --- 0.14311 0.15145 0.15389 0.15956 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16018 Eigenvalues --- 0.16032 0.16089 0.16128 0.16796 0.17221 Eigenvalues --- 0.18016 0.19180 0.20614 0.22004 0.22237 Eigenvalues --- 0.22817 0.23113 0.23210 0.24032 0.24171 Eigenvalues --- 0.24459 0.24748 0.24877 0.25000 0.25094 Eigenvalues --- 0.25323 0.25805 0.26261 0.26995 0.27807 Eigenvalues --- 0.27939 0.28714 0.29506 0.30377 0.31553 Eigenvalues --- 0.32338 0.32745 0.33920 0.34567 0.34640 Eigenvalues --- 0.34769 0.34817 0.34986 0.35162 0.35279 Eigenvalues --- 0.35514 0.35543 0.35580 0.35629 0.35696 Eigenvalues --- 0.35755 0.35784 0.35883 0.36007 0.36190 Eigenvalues --- 0.36468 0.40539 0.42433 0.42592 0.42896 Eigenvalues --- 0.43316 0.44196 0.45188 0.46345 0.46608 Eigenvalues --- 0.47009 0.47141 0.47790 0.48109 0.48154 Eigenvalues --- 0.48918 0.49476 0.50356 0.51101 0.52386 Eigenvalues --- 0.52962 0.53486 0.55185 0.56587 0.61702 Eigenvalues --- 0.63785 0.66598 1.30066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.79975343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37974 0.62026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 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-3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.882375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759748 2.566667 2 9 0 -3.543444 -1.055001 1.754654 3 9 0 -7.013410 -1.082255 -1.381397 4 8 0 -0.862330 0.244470 -1.287217 5 7 0 -2.099018 2.037833 0.691471 6 7 0 1.536899 -1.035414 0.247053 7 7 0 -1.809543 2.731366 -0.433536 8 7 0 -3.459838 3.749822 0.707966 9 7 0 8.612164 1.017457 -1.643648 10 6 0 -1.548991 -0.227379 -0.153786 11 6 0 -0.892900 -1.582429 0.254271 12 6 0 -1.400881 0.801088 0.990610 13 6 0 -3.031320 -0.457730 -0.478489 14 6 0 -0.803452 -2.536950 -0.940205 15 6 0 0.470509 -1.411110 0.874471 16 6 0 -3.957856 -0.859278 0.478601 17 6 0 -3.517295 -0.278535 -1.772413 18 6 0 2.641096 -0.992005 1.073312 19 6 0 -5.295857 -1.076197 0.211080 20 6 0 -4.853220 -0.484089 -2.093816 21 6 0 -3.086808 2.660116 1.352011 22 6 0 2.395867 -1.350552 2.367410 23 6 0 -5.720542 -0.879302 -1.091540 24 6 0 3.935180 -0.570504 0.506056 25 6 0 -2.652972 3.745239 -0.378305 26 6 0 5.119442 -0.637680 1.247356 27 6 0 3.985946 -0.089328 -0.805787 28 6 0 6.322556 -0.229897 0.699561 29 6 0 5.185177 0.320086 -1.363204 30 6 0 6.361194 0.252954 -0.611898 31 6 0 7.606793 0.676039 -1.183738 32 1 0 -1.543585 -2.021499 1.015025 33 1 0 -0.341143 1.025304 1.121034 34 1 0 -1.805784 0.414230 1.924118 35 1 0 -0.140027 -2.123295 -1.698982 36 1 0 -1.788614 -2.697637 -1.382189 37 1 0 -0.408852 -3.503384 -0.619108 38 1 0 -1.035536 1.201905 -1.363747 39 1 0 -2.814126 0.022677 -2.538479 40 1 0 -5.978577 -1.386704 0.991364 41 1 0 -5.223750 -0.343259 -3.101747 42 1 0 -3.491574 2.291200 2.283617 43 1 0 3.081603 -1.391259 3.199720 44 1 0 -2.680964 4.504523 -1.146582 45 1 0 5.108609 -1.019447 2.261919 46 1 0 3.068344 -0.041239 -1.378701 47 1 0 7.236047 -0.286142 1.280143 48 1 0 5.216722 0.693760 -2.380194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629869 4.257932 6.293239 0.000000 5 N 5.098634 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299352 8.704127 3.122241 4.781448 7 N 5.972416 4.704378 6.520919 2.794751 1.352932 8 N 7.172580 4.918219 6.351558 4.797426 2.187009 9 N 9.349650 12.790714 15.768200 9.512654 11.010148 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691036 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118980 6.393306 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031551 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611618 3.608557 2.749143 3.667123 18 C 2.536730 6.222278 9.962090 4.401701 5.638653 19 C 6.514866 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658707 21 C 5.970966 3.764669 6.074131 4.212977 1.341372 22 C 1.717605 5.978147 10.132128 5.149392 5.873152 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597602 11.121870 5.186146 6.576423 25 C 7.105469 5.327735 6.582121 4.035828 2.089622 26 C 4.709789 8.687757 12.422322 6.556207 7.718390 27 C 4.970123 8.011248 11.059071 4.883541 6.617657 28 C 6.082374 9.956505 13.524234 7.469599 8.721558 29 C 6.287466 9.370205 12.278942 6.048457 7.760917 30 C 6.764311 10.267092 13.463096 7.255028 8.744126 31 C 8.194884 11.660122 14.726880 8.480743 9.978660 32 H 2.772961 2.341069 6.045164 3.301370 4.109911 33 H 3.318811 3.870902 7.431226 2.584765 2.073611 34 H 3.408567 2.281846 6.347068 3.351357 2.059488 35 H 4.370558 4.965088 6.959024 2.509498 5.183328 36 H 4.781764 3.951894 5.468816 3.085938 5.178909 37 H 3.809004 4.631954 7.075531 3.833853 5.939644 38 H 5.231717 4.594307 6.399428 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329025 3.873604 40 H 6.910532 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760245 5.460958 42 H 5.864609 3.388149 6.100480 4.883942 2.130337 43 H 2.453821 6.789149 11.090149 6.193773 6.699912 44 H 8.045494 6.330036 7.073706 4.634140 3.130760 45 H 4.441693 8.666984 12.657845 7.060168 7.985184 46 H 4.893054 7.386567 10.135358 3.942105 5.942203 47 H 6.784520 10.817289 14.517735 8.512145 9.637989 48 H 7.108814 9.843559 12.398708 6.192846 8.047466 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605814 10.630796 12.598775 0.000000 10 C 3.215013 2.983341 4.495785 10.344969 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543468 2.433346 3.607524 10.356022 1.545744 13 C 4.661411 3.415420 4.392585 11.794256 1.534859 14 C 3.023481 5.387401 7.021137 10.088730 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502451 4.282519 4.641598 12.885320 2.569405 17 C 5.495087 3.710594 4.731093 12.199178 2.548880 18 C 1.379797 5.995187 7.735619 6.861010 4.432522 19 C 6.832972 5.202639 5.187323 14.186488 3.859096 20 C 6.827682 4.728599 5.264741 13.556322 3.840253 21 C 6.021340 2.196512 1.319623 12.187627 3.601380 22 C 2.309339 6.495600 7.940834 7.767780 4.814545 23 C 7.381507 5.363377 5.456904 14.468206 4.325069 24 C 2.456619 6.692310 8.566929 5.386745 5.534370 25 C 6.387546 1.319986 1.353158 11.659553 4.129271 26 C 3.740778 7.885854 9.651174 4.826643 6.826386 27 C 2.828672 6.456204 8.512944 4.829998 5.574916 28 C 4.874027 8.728346 10.560940 3.505542 7.917668 29 C 4.211917 7.456853 9.528332 3.508449 6.863776 30 C 5.066707 8.540215 10.508225 2.591493 7.937985 31 C 6.466827 9.667189 11.640318 1.157089 9.257718 32 H 3.324383 4.975820 6.088880 10.929000 2.141265 33 H 2.921890 2.735605 4.161716 9.370444 2.157146 34 H 4.010927 3.305702 3.916771 11.028439 2.189815 35 H 2.789734 5.287378 7.162963 9.298830 2.822641 36 H 4.059120 5.511302 6.980792 11.047465 2.769217 37 H 3.259917 6.392846 7.979890 10.142308 3.499807 38 H 3.770636 1.950289 4.081802 9.653522 1.941776 39 H 5.273534 3.574488 4.984773 11.504365 2.711061 40 H 7.560409 6.030729 5.727850 15.020420 4.719814 41 H 7.576274 5.313143 5.863328 13.978918 4.712511 42 H 6.363921 3.225817 2.147385 12.788522 4.007219 43 H 3.351265 7.356623 8.685045 7.736099 5.834640 44 H 7.100950 2.100451 2.148387 11.829685 4.965672 45 H 4.100860 8.318348 9.928695 5.628261 7.126475 46 H 2.444747 5.689855 7.832208 5.650219 4.780674 47 H 5.840289 9.688382 11.446325 3.484483 8.901489 48 H 4.840824 7.570318 9.703553 3.489456 7.181940 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675399 4.422623 5.905069 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862196 5.814054 20 C 4.733286 4.804583 2.435015 4.684621 6.165402 21 C 4.900760 2.535537 3.615906 6.121884 5.427470 22 C 3.916007 4.576070 6.192788 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191192 6.517449 24 C 4.939407 5.530786 7.036630 5.330405 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166606 6.682109 8.333417 6.593431 4.727559 27 C 5.211162 5.747850 7.034548 5.380266 4.114446 28 C 7.354620 7.797379 9.430520 7.667550 5.972630 29 C 6.571058 7.010561 8.300514 6.648704 5.498393 30 C 7.532646 7.944702 9.420307 7.695682 6.299093 31 C 8.911415 9.267233 10.721578 9.006377 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162070 4.168413 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769919 3.755747 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617354 5.715878 3.420722 5.387354 7.026750 42 H 5.086880 2.874596 3.923988 6.397661 5.602758 43 H 4.950646 5.457033 7.195035 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353402 6.877793 8.607195 6.892669 4.856993 46 H 4.553385 5.128071 6.179785 4.627273 3.701631 47 H 8.295334 8.709904 10.418304 8.638845 6.870417 48 H 7.031993 7.427416 8.542401 6.982375 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729303 4.310802 6.798864 4.487945 4.987982 22 C 6.646709 7.297454 1.365057 7.992974 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798464 1.474481 9.249582 9.165303 25 C 4.861953 4.345267 7.250920 5.529779 5.066684 26 C 9.112488 9.156485 2.509589 10.475906 10.518603 27 C 8.083716 7.567614 2.480818 9.389344 8.941236 28 C 10.302030 10.145723 3.778048 11.659432 11.522393 29 C 9.400968 8.732629 3.759061 10.690184 10.097025 30 C 10.435949 9.960613 4.269541 11.761410 11.335890 31 C 11.783958 11.180477 5.703927 13.095580 12.546954 32 H 2.732620 3.834484 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600773 5.458343 5.742157 34 H 2.888382 4.132013 4.740898 4.163709 5.122269 35 H 4.573338 3.848957 4.086573 5.597082 5.005704 36 H 3.398193 2.998777 5.344250 4.179512 3.846819 37 H 4.559791 4.625169 4.298081 5.519354 5.571653 38 H 4.022769 2.918533 4.926472 5.081354 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660739 4.801622 7.060731 4.346286 5.358939 43 H 7.565809 8.337009 2.207954 8.900172 9.581540 44 H 5.748220 4.895789 7.966434 6.310732 5.522879 45 H 9.241573 9.551492 2.739007 10.604814 10.885636 46 H 7.313429 6.601663 2.664370 8.576619 7.966095 47 H 11.237189 11.178216 4.653450 12.602210 12.552815 48 H 9.734348 8.808962 4.626269 10.970951 10.142636 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043310 8.835299 0.000000 24 C 7.775658 2.538227 9.791866 0.000000 25 C 2.087989 7.680938 5.595093 7.925370 0.000000 26 C 8.844713 3.029946 11.092073 1.398755 9.069905 27 C 7.889194 3.766724 9.742773 1.398227 7.678664 28 C 9.864786 4.410950 12.192866 2.419302 9.875404 29 C 9.015202 4.948612 10.974837 2.418631 8.610359 30 C 9.945658 5.212612 12.144151 2.795255 9.669841 31 C 11.167797 6.623554 13.418101 4.229659 10.739250 32 H 4.940912 4.218814 4.815517 5.690457 6.035510 33 H 3.203847 3.832671 6.120535 4.605620 3.871772 34 H 2.648081 4.578737 5.108106 5.994937 4.136968 35 H 6.393207 4.854217 5.749665 4.886785 6.519108 36 H 6.153590 5.777890 4.341759 6.391556 6.577655 37 H 7.003249 4.628220 5.943320 5.360820 7.591878 38 H 3.702625 5.675482 5.133693 5.598716 3.171079 39 H 4.708116 7.286805 3.369636 7.427933 4.306947 40 H 4.986898 8.486820 2.159289 9.959131 6.266776 41 H 5.781242 9.433180 2.138943 9.846517 5.544534 42 H 1.080659 6.923246 5.139267 8.155106 3.146952 43 H 7.607691 1.079181 9.805854 2.942458 8.489478 44 H 3.132014 8.509068 6.182850 8.500616 1.080530 45 H 9.029506 2.734910 11.337365 2.159060 9.482361 46 H 7.255343 4.024907 8.833421 2.140990 6.933374 47 H 10.735313 5.073703 13.185216 3.402323 10.807183 48 H 9.313674 5.888649 11.124698 3.401640 8.674744 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384840 33 H 5.709594 4.866081 6.793972 6.099917 6.965694 34 H 7.037278 6.422623 8.245262 7.725858 8.553182 35 H 6.208863 4.685987 7.148633 5.868616 7.006725 36 H 7.673277 6.362473 8.730092 7.598735 8.701650 37 H 6.500614 5.568202 7.600425 6.816580 7.742329 38 H 6.934385 5.214776 7.774884 6.282904 7.495159 39 H 8.815335 7.018244 9.696786 8.090648 9.378233 40 H 11.126213 10.208068 12.358853 11.536314 12.551051 41 H 11.224216 9.494968 12.156479 10.573946 11.864475 42 H 9.154331 8.433542 10.255843 9.616164 10.469742 43 H 2.921027 4.307777 4.254802 5.307919 5.290330 44 H 9.644663 8.103536 10.338585 8.912497 10.006115 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282731 3.277211 0.000000 34 H 9.915841 2.613039 1.778631 0.000000 35 H 8.253179 3.057151 4.231620 4.726587 0.000000 36 H 9.984726 2.502766 4.713978 4.540448 1.774279 37 H 9.057425 2.480725 4.851978 4.875153 1.772862 38 H 8.660184 4.038193 2.586021 3.467530 3.459953 39 H 10.528901 4.291890 4.529121 4.591823 3.529980 40 H 13.912162 4.480255 6.133129 4.639569 6.470641 41 H 13.013092 5.771302 6.598841 6.124998 5.566015 42 H 11.739039 4.899322 3.588776 2.548361 6.825080 43 H 6.630669 5.153878 4.677169 5.364094 5.908643 44 H 10.977095 6.968151 4.766740 5.188992 7.119654 45 H 4.581282 6.841823 5.931478 7.069538 6.667488 46 H 4.598915 5.560687 4.360136 5.905352 3.838122 47 H 2.670947 8.953418 7.691490 9.091751 8.164361 48 H 2.672875 8.037531 6.577111 8.241410 6.090535 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128704 4.680004 2.435972 0.000000 40 H 4.990800 6.172179 6.056492 4.945695 0.000000 41 H 4.505567 6.271614 4.790545 2.501493 4.290932 42 H 6.420802 7.176782 4.530115 5.371940 4.624077 43 H 6.813188 5.588183 6.670875 8.347800 9.325434 44 H 7.261054 8.340701 3.696197 4.694896 7.081781 45 H 7.979194 6.701689 7.471973 9.321995 11.165791 46 H 5.535928 4.965311 4.288061 5.996050 9.448506 47 H 9.713282 8.508953 8.810422 10.755614 13.263519 48 H 7.846804 7.236334 6.354692 8.060393 11.875625 41 42 43 44 45 41 H 0.000000 42 H 6.240430 0.000000 43 H 10.477867 7.589889 0.000000 44 H 5.812867 4.161989 9.319751 0.000000 45 H 11.661209 9.215423 2.264171 10.139506 0.000000 46 H 8.474605 7.866725 4.773329 7.332965 4.286454 47 H 13.207982 11.078426 4.708022 11.277703 2.455120 48 H 10.516631 10.006866 6.327834 8.855346 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994291424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000001002 -0.000000619 2 9 0.000000120 -0.000000854 -0.000000218 3 9 -0.000000022 0.000000203 -0.000000074 4 8 -0.000000111 0.000000490 0.000000182 5 7 -0.000000002 -0.000000332 0.000000761 6 7 0.000000114 -0.000000019 -0.000000364 7 7 -0.000000238 0.000000049 0.000001414 8 7 -0.000000249 -0.000000281 0.000001643 9 7 -0.000000008 0.000001074 -0.000000005 10 6 0.000000005 0.000000015 0.000000023 11 6 0.000000039 -0.000000119 -0.000000531 12 6 -0.000000004 -0.000000371 0.000000433 13 6 -0.000000015 0.000000013 -0.000000017 14 6 0.000000067 0.000000311 -0.000000908 15 6 0.000000174 -0.000000314 -0.000000587 16 6 0.000000098 -0.000000356 -0.000000145 17 6 -0.000000040 0.000000515 0.000000111 18 6 0.000000040 -0.000000322 -0.000000492 19 6 0.000000059 -0.000000339 -0.000000131 20 6 -0.000000053 0.000000593 0.000000044 21 6 0.000000047 -0.000000845 0.000001205 22 6 0.000000174 -0.000000778 -0.000000688 23 6 -0.000000032 0.000000152 -0.000000040 24 6 -0.000000010 -0.000000026 -0.000000360 25 6 -0.000000094 -0.000000069 0.000001488 26 6 0.000000148 -0.000000243 -0.000000465 27 6 0.000000015 0.000000529 -0.000000225 28 6 0.000000076 0.000000083 -0.000000561 29 6 0.000000069 0.000000770 0.000000042 30 6 0.000000057 0.000000550 -0.000000163 31 6 -0.000000515 0.000000662 0.000000154 32 1 0.000000136 -0.000000462 -0.000000673 33 1 -0.000000041 -0.000000481 0.000000445 34 1 0.000000071 -0.000000834 0.000000270 35 1 0.000000024 0.000000650 -0.000000786 36 1 0.000000061 0.000000446 -0.000000932 37 1 0.000000135 0.000000206 -0.000001306 38 1 -0.000000114 0.000000441 0.000000545 39 1 -0.000000132 0.000000848 0.000000173 40 1 0.000000097 -0.000000666 -0.000000229 41 1 -0.000000126 0.000000955 0.000000132 42 1 -0.000000036 -0.000001058 0.000001120 43 1 0.000000207 -0.000001107 -0.000000624 44 1 -0.000000284 0.000000340 0.000001912 45 1 0.000000143 -0.000000682 -0.000000572 46 1 -0.000000054 0.000000698 -0.000000091 47 1 0.000000013 -0.000000207 -0.000000410 48 1 -0.000000174 0.000001173 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000529 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 0.000000053 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 42 74 76 84 DE= 2.18D-11 DEPred=-1.88D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 -1 0 Eigenvalues --- 0.00144 0.00314 0.00326 0.00457 0.00545 Eigenvalues --- 0.00855 0.01000 0.01176 0.01527 0.01678 Eigenvalues --- 0.01853 0.01935 0.02021 0.02112 0.02125 Eigenvalues --- 0.02173 0.02190 0.02197 0.02214 0.02228 Eigenvalues --- 0.02235 0.02237 0.02257 0.02270 0.02294 Eigenvalues --- 0.02304 0.02316 0.02343 0.02358 0.02506 Eigenvalues --- 0.02556 0.02855 0.02948 0.03910 0.04862 Eigenvalues --- 0.04901 0.05026 0.05479 0.05603 0.05684 Eigenvalues --- 0.05831 0.05932 0.06405 0.06536 0.07166 Eigenvalues --- 0.08290 0.08414 0.08852 0.09428 0.12298 Eigenvalues --- 0.14215 0.15013 0.15399 0.15948 0.15995 Eigenvalues --- 0.16002 0.16003 0.16007 0.16008 0.16016 Eigenvalues --- 0.16028 0.16069 0.16134 0.16790 0.17172 Eigenvalues --- 0.17996 0.19216 0.20723 0.21989 0.22200 Eigenvalues --- 0.22788 0.23027 0.23219 0.24018 0.24158 Eigenvalues --- 0.24448 0.24733 0.24878 0.24995 0.25080 Eigenvalues --- 0.25305 0.25798 0.26243 0.26965 0.27597 Eigenvalues --- 0.27971 0.28746 0.29529 0.30824 0.31522 Eigenvalues --- 0.32332 0.32695 0.33861 0.34569 0.34634 Eigenvalues --- 0.34765 0.34806 0.34985 0.35157 0.35229 Eigenvalues --- 0.35512 0.35541 0.35582 0.35626 0.35688 Eigenvalues --- 0.35748 0.35819 0.35912 0.36019 0.36176 Eigenvalues --- 0.36497 0.40403 0.42314 0.42555 0.42861 Eigenvalues --- 0.43333 0.44147 0.45134 0.46349 0.46777 Eigenvalues --- 0.46969 0.47259 0.47779 0.48073 0.48203 Eigenvalues --- 0.48898 0.49430 0.50153 0.51193 0.52323 Eigenvalues --- 0.52917 0.53420 0.55172 0.56560 0.61715 Eigenvalues --- 0.63779 0.66591 1.30052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.34123388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51328 0.48672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 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A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 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2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 -0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 -0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 0.00000 -0.00000 0.00000 -0.00479 D4 3.13123 0.00000 -0.00000 0.00000 -0.00000 3.13123 D5 -2.79978 -0.00000 -0.00000 0.00000 0.00000 -2.79978 D6 -0.71853 0.00000 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0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94784 0.00000 -0.00000 0.00000 0.00000 1.94784 D64 -1.22013 0.00000 -0.00000 0.00000 0.00000 -1.22013 D65 -2.15825 0.00000 -0.00000 0.00000 0.00000 -2.15825 D66 0.95697 0.00000 -0.00000 0.00000 0.00000 0.95697 D67 -0.09072 0.00000 -0.00000 0.00000 0.00000 -0.09072 D68 3.02450 -0.00000 -0.00000 0.00000 0.00000 3.02450 D69 0.00246 0.00000 0.00000 -0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 -0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 -0.00000 0.00000 0.00000 -0.00408 D73 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 -0.00000 0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 0.00000 0.00000 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0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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=-1.063923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759746 2.566671 2 9 0 -3.543446 -1.054998 1.754656 3 9 0 -7.013408 -1.082258 -1.381399 4 8 0 -0.862329 0.244469 -1.287216 5 7 0 -2.099018 2.037835 0.691468 6 7 0 1.536898 -1.035413 0.247056 7 7 0 -1.809540 2.731367 -0.433538 8 7 0 -3.459842 3.749821 0.707955 9 7 0 8.612162 1.017459 -1.643649 10 6 0 -1.548990 -0.227379 -0.153785 11 6 0 -0.892900 -1.582428 0.254275 12 6 0 -1.400881 0.801090 0.990611 13 6 0 -3.031319 -0.457731 -0.478488 14 6 0 -0.803453 -2.536952 -0.940199 15 6 0 0.470510 -1.411108 0.874474 16 6 0 -3.957856 -0.859277 0.478602 17 6 0 -3.517293 -0.278537 -1.772413 18 6 0 2.641097 -0.992004 1.073314 19 6 0 -5.295856 -1.076196 0.211080 20 6 0 -4.853217 -0.484093 -2.093817 21 6 0 -3.086813 2.660116 1.352004 22 6 0 2.395869 -1.350551 2.367411 23 6 0 -5.720541 -0.879304 -1.091541 24 6 0 3.935180 -0.570504 0.506056 25 6 0 -2.652972 3.745238 -0.378312 26 6 0 5.119446 -0.637699 1.247349 27 6 0 3.985942 -0.089309 -0.805780 28 6 0 6.322560 -0.229915 0.699553 29 6 0 5.185173 0.320106 -1.363197 30 6 0 6.361193 0.252955 -0.611899 31 6 0 7.606791 0.676041 -1.183739 32 1 0 -1.543585 -2.021496 1.015031 33 1 0 -0.341144 1.025306 1.121035 34 1 0 -1.805785 0.414233 1.924118 35 1 0 -0.140028 -2.123298 -1.698976 36 1 0 -1.788615 -2.697639 -1.382182 37 1 0 -0.408852 -3.503385 -0.619099 38 1 0 -1.035534 1.201904 -1.363746 39 1 0 -2.814124 0.022673 -2.538479 40 1 0 -5.978578 -1.386702 0.991363 41 1 0 -5.223747 -0.343265 -3.101749 42 1 0 -3.491582 2.291200 2.283608 43 1 0 3.081606 -1.391257 3.199721 44 1 0 -2.680962 4.504521 -1.146590 45 1 0 5.108616 -1.019483 2.261905 46 1 0 3.068337 -0.041206 -1.378689 47 1 0 7.236054 -0.286175 1.280129 48 1 0 5.216715 0.693795 -2.380182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629869 4.257932 6.293239 0.000000 5 N 5.098637 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704126 3.122239 4.781448 7 N 5.972418 4.704378 6.520921 2.794751 1.352932 8 N 7.172585 4.918216 6.351552 4.797424 2.187009 9 N 9.349649 12.790714 15.768197 9.512652 11.010147 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355015 2.390540 3.840854 12 C 3.691039 2.935883 6.377608 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031550 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749143 3.667123 18 C 2.536730 6.222280 9.962090 4.401699 5.638654 19 C 6.514869 2.335384 2.342224 4.862634 4.488623 20 C 7.391058 4.105140 2.351971 4.136254 4.658706 21 C 5.970971 3.764666 6.074126 4.212975 1.341372 22 C 1.717605 5.978150 10.132130 5.149392 5.873155 23 C 7.476089 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597604 11.121869 5.186145 6.576424 25 C 7.105472 5.327735 6.582120 4.035827 2.089622 26 C 4.709789 8.687761 12.422323 6.556208 7.718401 27 C 4.970123 8.011246 11.059068 4.883535 6.617646 28 C 6.082373 9.956509 13.524233 7.469599 8.721567 29 C 6.287465 9.370203 12.278939 6.048452 7.760907 30 C 6.764310 10.267093 13.463094 7.255026 8.744126 31 C 8.194883 11.660122 14.726877 8.480740 9.978658 32 H 2.772961 2.341070 6.045165 3.301370 4.109910 33 H 3.318813 3.870901 7.431226 2.584765 2.073611 34 H 3.408571 2.281846 6.347068 3.351357 2.059488 35 H 4.370557 4.965087 6.959021 2.509499 5.183329 36 H 4.781763 3.951892 5.468814 3.085940 5.178908 37 H 3.809002 4.631953 7.075530 3.833853 5.939644 38 H 5.231717 4.594307 6.399429 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910535 2.573424 2.606446 5.833408 5.183471 41 H 8.348631 5.187932 2.590097 4.760245 5.460958 42 H 5.864615 3.388144 6.100472 4.883940 2.130337 43 H 2.453822 6.789153 11.090151 6.193773 6.699915 44 H 8.045496 6.330035 7.073707 4.634139 3.130760 45 H 4.441693 8.666992 12.657847 7.060171 7.985202 46 H 4.893053 7.386562 10.135353 3.942095 5.942182 47 H 6.784520 10.817295 14.517736 8.512147 9.638003 48 H 7.108813 9.843555 12.398703 6.192838 8.047449 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605814 10.630791 12.598775 0.000000 10 C 3.215012 2.983341 4.495783 10.344967 0.000000 11 C 2.490622 4.463422 5.935309 10.035325 1.559847 12 C 3.543468 2.433346 3.607524 10.356021 1.545744 13 C 4.661410 3.415422 4.392581 11.794254 1.534859 14 C 3.023481 5.387402 7.021134 10.088731 2.551157 15 C 1.293053 4.906080 6.489266 8.861455 2.556738 16 C 5.502451 4.282520 4.641594 12.885319 2.569405 17 C 5.495085 3.710597 4.731088 12.199175 2.548880 18 C 1.379797 5.995187 7.735622 6.861009 4.432523 19 C 6.832971 5.202641 5.187318 14.186486 3.859096 20 C 6.827681 4.728602 5.264736 13.556318 3.840253 21 C 6.021341 2.196512 1.319623 12.187628 3.601378 22 C 2.309339 6.495601 7.940839 7.767779 4.814546 23 C 7.381506 5.363379 5.456898 14.468203 4.325069 24 C 2.456619 6.692309 8.566932 5.386745 5.534370 25 C 6.387545 1.319986 1.353158 11.659550 4.129271 26 C 3.740777 7.885863 9.651189 4.826643 6.826389 27 C 2.828673 6.456190 8.512932 4.829997 5.574912 28 C 4.874026 8.728352 10.560954 3.505541 7.917670 29 C 4.211918 7.456839 9.528321 3.508449 6.863772 30 C 5.066707 8.540212 10.508226 2.591493 7.937984 31 C 6.466827 9.667185 11.640318 1.157089 9.257716 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921891 2.735603 4.161717 9.370444 2.157146 34 H 4.010929 3.305702 3.916771 11.028440 2.189815 35 H 2.789734 5.287379 7.162961 9.298831 2.822641 36 H 4.059120 5.511304 6.980789 11.047465 2.769217 37 H 3.259917 6.392847 7.979888 10.142310 3.499807 38 H 3.770634 1.950289 4.081801 9.653518 1.941776 39 H 5.273532 3.574491 4.984768 11.504361 2.711061 40 H 7.560409 6.030731 5.727846 15.020419 4.719814 41 H 7.576272 5.313146 5.863323 13.978913 4.712511 42 H 6.363923 3.225817 2.147385 12.788526 4.007217 43 H 3.351265 7.356623 8.685051 7.736098 5.834641 44 H 7.100948 2.100451 2.148387 11.829679 4.965672 45 H 4.100858 8.318364 9.928721 5.628261 7.126480 46 H 2.444749 5.689829 7.832183 5.650219 4.780666 47 H 5.840288 9.688394 11.446346 3.484483 8.901492 48 H 4.840825 7.570296 9.703532 3.489456 7.181934 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422625 5.905069 4.278554 2.219602 19 C 4.432173 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576073 6.192789 4.752209 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530788 7.036629 5.330405 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166605 6.682118 8.333419 6.593426 4.727558 27 C 5.211163 5.747843 7.034544 5.380272 4.114447 28 C 7.354619 7.797386 9.430521 7.667546 5.972629 29 C 6.571059 7.010554 8.300510 6.648710 5.498393 30 C 7.532646 7.944702 9.420306 7.695682 6.299092 31 C 8.911415 9.267232 10.721577 9.006378 7.714852 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617353 5.715878 3.420722 5.387352 7.026749 42 H 5.086878 2.874596 3.923982 6.397657 5.602759 43 H 4.950646 5.457036 7.195036 5.791825 3.496425 44 H 6.496963 4.463366 5.019268 7.290403 7.000796 45 H 6.353399 6.877807 8.607198 6.892659 4.856992 46 H 4.553387 5.128056 6.179778 4.627286 3.701632 47 H 8.295332 8.709914 10.418306 8.638838 6.870416 48 H 7.031995 7.427404 8.542395 6.982385 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729299 4.310797 6.798868 4.487940 4.987977 22 C 6.646711 7.297454 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798462 1.474481 9.249582 9.165301 25 C 4.861952 4.345266 7.250921 5.529779 5.066683 26 C 9.112490 9.156485 2.509588 10.475909 10.518603 27 C 8.083713 7.567610 2.480818 9.389341 8.941232 28 C 10.302032 10.145722 3.778048 11.659434 11.522392 29 C 9.400965 8.732625 3.759061 10.690182 10.097020 30 C 10.435949 9.960611 4.269541 11.761409 11.335887 31 C 11.783957 11.180474 5.703927 13.095578 12.546951 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742157 34 H 2.888382 4.132013 4.740900 4.163709 5.122269 35 H 4.573337 3.848955 4.086572 5.597080 5.005702 36 H 3.398191 2.998777 5.344249 4.179510 3.846817 37 H 4.559790 4.625168 4.298080 5.519353 5.571652 38 H 4.022770 2.918534 4.926470 5.081355 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660732 4.801616 7.060736 4.346278 5.358932 43 H 7.565812 8.337009 2.207954 8.900175 9.581540 44 H 5.748220 4.895789 7.966434 6.310733 5.522879 45 H 9.241578 9.551493 2.739006 10.604817 10.885637 46 H 7.313423 6.601656 2.664370 8.576614 7.966089 47 H 11.237193 11.178217 4.653449 12.602213 12.552815 48 H 9.734343 8.808956 4.626268 10.970946 10.142631 21 22 23 24 25 21 C 0.000000 22 C 6.868500 0.000000 23 C 5.043305 8.835300 0.000000 24 C 7.775662 2.538227 9.791865 0.000000 25 C 2.087989 7.680941 5.595093 7.925370 0.000000 26 C 8.844728 3.029946 11.092074 1.398755 9.069917 27 C 7.889184 3.766723 9.742770 1.398227 7.678650 28 C 9.864799 4.410950 12.192866 2.419302 9.875414 29 C 9.015193 4.948611 10.974833 2.418631 8.610345 30 C 9.945660 5.212612 12.144149 2.795254 9.669839 31 C 11.167798 6.623553 13.418099 4.229658 10.739247 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203849 3.832674 6.120535 4.605622 3.871772 34 H 2.648081 4.578741 5.108106 5.994939 4.136968 35 H 6.393205 4.854216 5.749663 4.886784 6.519108 36 H 6.153586 5.777889 4.341757 6.391555 6.577655 37 H 7.003247 4.628218 5.943319 5.360820 7.591877 38 H 3.702624 5.675481 5.133693 5.598713 3.171078 39 H 4.708112 7.286804 3.369636 7.427930 4.306946 40 H 4.986893 8.486823 2.159289 9.959132 6.266776 41 H 5.781236 9.433180 2.138943 9.846514 5.544534 42 H 1.080659 6.923254 5.139259 8.155111 3.146953 43 H 7.607698 1.079181 9.805856 2.942458 8.489481 44 H 3.132015 8.509070 6.182850 8.500615 1.080530 45 H 9.029531 2.734911 11.337367 2.159060 9.482382 46 H 7.255322 4.024905 8.833416 2.140990 6.933347 47 H 10.735333 5.073704 13.185218 3.402322 10.807199 48 H 9.313657 5.888647 11.124693 3.401640 8.674720 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073755 7.511008 8.384840 33 H 5.709605 4.866072 6.793981 6.099909 6.965695 34 H 7.037287 6.422617 8.245270 7.725853 8.553183 35 H 6.208857 4.685994 7.148628 5.868623 7.006725 36 H 7.673271 6.362479 8.730088 7.598741 8.701651 37 H 6.500605 5.568212 7.600418 6.816589 7.742329 38 H 6.934388 5.214766 7.774886 6.282894 7.495155 39 H 8.815334 7.018239 9.696784 8.090642 9.378229 40 H 11.126216 10.208066 12.358855 11.536311 12.551051 41 H 11.224214 9.494964 12.156477 10.573941 11.864471 42 H 9.154348 8.433535 10.255858 9.616157 10.469746 43 H 2.921028 4.307776 4.254802 5.307917 5.290328 44 H 9.644674 8.103520 10.338594 8.912481 10.006112 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282731 3.277210 0.000000 34 H 9.915842 2.613038 1.778631 0.000000 35 H 8.253180 3.057151 4.231621 4.726587 0.000000 36 H 9.984726 2.502766 4.713978 4.540448 1.774279 37 H 9.057426 2.480725 4.851979 4.875153 1.772862 38 H 8.660180 4.038193 2.586020 3.467530 3.459954 39 H 10.528897 4.291891 4.529121 4.591823 3.529978 40 H 13.912162 4.480255 6.133128 4.639569 6.470639 41 H 13.013088 5.771302 6.598841 6.124999 5.566012 42 H 11.739043 4.899319 3.588778 2.548362 6.825078 43 H 6.630667 5.153878 4.677171 5.364098 5.908642 44 H 10.977090 6.968151 4.766739 5.188992 7.119653 45 H 4.581282 6.841820 5.931495 7.069554 6.667478 46 H 4.598915 5.560689 4.360118 5.905339 3.838137 47 H 2.670946 8.953416 7.691503 9.091763 8.164354 48 H 2.672874 8.037532 6.577098 8.241400 6.090546 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128704 4.680004 2.435973 0.000000 40 H 4.990798 6.172178 6.056493 4.945695 0.000000 41 H 4.505566 6.271612 4.790546 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371935 4.624069 43 H 6.813187 5.588182 6.670874 8.347800 9.325438 44 H 7.261054 8.340701 3.696196 4.694896 7.081781 45 H 7.979184 6.701673 7.471980 9.321994 11.165796 46 H 5.535940 4.965330 4.288042 5.996043 9.448501 47 H 9.713275 8.508942 8.810427 10.755613 13.263523 48 H 7.846813 7.236349 6.354678 8.060386 11.875621 41 42 43 44 45 41 H 0.000000 42 H 6.240422 0.000000 43 H 10.477867 7.589898 0.000000 44 H 5.812868 4.161989 9.319753 0.000000 45 H 11.661209 9.215449 2.264175 10.139526 0.000000 46 H 8.474599 7.866707 4.773327 7.332936 4.286454 47 H 13.207981 11.078448 4.708022 11.277718 2.455120 48 H 10.516625 10.006852 6.327832 8.855319 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995436906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 -0.000001005 -0.000000691 2 9 0.000000142 -0.000000871 -0.000000140 3 9 0.000000018 0.000000209 -0.000000063 4 8 -0.000000084 0.000000429 0.000000200 5 7 -0.000000089 -0.000000400 0.000000946 6 7 -0.000000010 -0.000000062 -0.000000380 7 7 -0.000000087 0.000000138 0.000001096 8 7 -0.000000026 -0.000000537 0.000001691 9 7 -0.000000174 0.000001016 0.000000070 10 6 0.000000048 -0.000000054 -0.000000058 11 6 0.000000088 -0.000000113 -0.000000536 12 6 0.000000045 -0.000000525 0.000000420 13 6 0.000000014 0.000000052 0.000000019 14 6 0.000000073 0.000000314 -0.000000900 15 6 0.000000127 -0.000000289 -0.000000585 16 6 0.000000017 -0.000000360 -0.000000184 17 6 -0.000000105 0.000000518 0.000000050 18 6 0.000000131 -0.000000268 -0.000000510 19 6 0.000000028 -0.000000339 -0.000000165 20 6 -0.000000071 0.000000584 0.000000081 21 6 -0.000000204 -0.000000510 0.000001198 22 6 0.000000166 -0.000000823 -0.000000566 23 6 -0.000000018 0.000000158 -0.000000049 24 6 0.000000064 -0.000000011 -0.000000366 25 6 -0.000000296 0.000000017 0.000001639 26 6 0.000000009 -0.000000249 -0.000000438 27 6 -0.000000038 0.000000464 -0.000000154 28 6 0.000000008 -0.000000012 -0.000000227 29 6 -0.000000188 0.000000741 -0.000000120 30 6 -0.000000054 0.000000539 -0.000000176 31 6 0.000000091 0.000000865 -0.000000120 32 1 0.000000129 -0.000000463 -0.000000666 33 1 0.000000024 -0.000000445 0.000000449 34 1 0.000000046 -0.000000840 0.000000298 35 1 0.000000019 0.000000650 -0.000000780 36 1 0.000000058 0.000000443 -0.000000935 37 1 0.000000131 0.000000221 -0.000001312 38 1 -0.000000133 0.000000489 0.000000555 39 1 -0.000000116 0.000000855 0.000000167 40 1 0.000000112 -0.000000666 -0.000000233 41 1 -0.000000118 0.000000959 0.000000143 42 1 0.000000015 -0.000001057 0.000001056 43 1 0.000000214 -0.000001105 -0.000000622 44 1 -0.000000258 0.000000304 0.000001920 45 1 0.000000155 -0.000000621 -0.000000570 46 1 -0.000000052 0.000000657 -0.000000129 47 1 0.000000099 -0.000000147 -0.000000369 48 1 -0.000000127 0.000001152 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000524 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 0.000000038 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 74 76 85 DE= -3.59D-11 DEPred=-1.06D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00126 0.00305 0.00329 0.00472 0.00555 Eigenvalues --- 0.00868 0.01003 0.01189 0.01531 0.01691 Eigenvalues --- 0.01853 0.01933 0.02025 0.02112 0.02125 Eigenvalues --- 0.02174 0.02192 0.02199 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02258 0.02271 0.02294 Eigenvalues --- 0.02304 0.02316 0.02349 0.02367 0.02509 Eigenvalues --- 0.02557 0.02855 0.02958 0.03909 0.04809 Eigenvalues --- 0.04911 0.04993 0.05483 0.05604 0.05690 Eigenvalues --- 0.05845 0.05917 0.06368 0.06556 0.07105 Eigenvalues --- 0.07675 0.08300 0.08453 0.09434 0.12375 Eigenvalues --- 0.14334 0.15125 0.15380 0.15956 0.15995 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16018 Eigenvalues --- 0.16032 0.16085 0.16131 0.16794 0.17183 Eigenvalues --- 0.17995 0.19177 0.20644 0.22009 0.22234 Eigenvalues --- 0.22818 0.23107 0.23215 0.24036 0.24168 Eigenvalues --- 0.24459 0.24757 0.24880 0.25002 0.25106 Eigenvalues --- 0.25300 0.25803 0.26245 0.27015 0.27821 Eigenvalues --- 0.27889 0.28720 0.29470 0.30347 0.31576 Eigenvalues --- 0.32307 0.32730 0.33919 0.34567 0.34639 Eigenvalues --- 0.34769 0.34818 0.34983 0.35160 0.35275 Eigenvalues --- 0.35514 0.35545 0.35579 0.35627 0.35697 Eigenvalues --- 0.35760 0.35784 0.35884 0.35999 0.36191 Eigenvalues --- 0.36471 0.40493 0.42422 0.42658 0.42879 Eigenvalues --- 0.43295 0.44205 0.45179 0.46360 0.46662 Eigenvalues --- 0.46994 0.47153 0.47796 0.48101 0.48158 Eigenvalues --- 0.48920 0.49479 0.50326 0.51102 0.52422 Eigenvalues --- 0.52974 0.53476 0.55184 0.56559 0.61632 Eigenvalues --- 0.63798 0.66611 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.61254315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53119 0.46881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 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1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07497 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.041439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759748 2.566669 2 9 0 -3.543445 -1.054999 1.754655 3 9 0 -7.013409 -1.082256 -1.381399 4 8 0 -0.862329 0.244469 -1.287217 5 7 0 -2.099018 2.037834 0.691469 6 7 0 1.536898 -1.035413 0.247055 7 7 0 -1.809541 2.731366 -0.433538 8 7 0 -3.459840 3.749821 0.707960 9 7 0 8.612163 1.017459 -1.643649 10 6 0 -1.548991 -0.227379 -0.153785 11 6 0 -0.892900 -1.582428 0.254274 12 6 0 -1.400881 0.801089 0.990610 13 6 0 -3.031319 -0.457731 -0.478488 14 6 0 -0.803453 -2.536952 -0.940201 15 6 0 0.470510 -1.411109 0.874473 16 6 0 -3.957856 -0.859277 0.478602 17 6 0 -3.517293 -0.278536 -1.772413 18 6 0 2.641097 -0.992005 1.073313 19 6 0 -5.295857 -1.076196 0.211080 20 6 0 -4.853218 -0.484091 -2.093817 21 6 0 -3.086811 2.660116 1.352007 22 6 0 2.395868 -1.350553 2.367410 23 6 0 -5.720541 -0.879302 -1.091541 24 6 0 3.935180 -0.570504 0.506056 25 6 0 -2.652972 3.745239 -0.378309 26 6 0 5.119444 -0.637690 1.247352 27 6 0 3.985944 -0.089317 -0.805783 28 6 0 6.322558 -0.229907 0.699556 29 6 0 5.185174 0.320098 -1.363200 30 6 0 6.361193 0.252955 -0.611898 31 6 0 7.606791 0.676041 -1.183738 32 1 0 -1.543585 -2.021497 1.015029 33 1 0 -0.341143 1.025305 1.121034 34 1 0 -1.805784 0.414232 1.924118 35 1 0 -0.140028 -2.123297 -1.698978 36 1 0 -1.788615 -2.697639 -1.382184 37 1 0 -0.408852 -3.503385 -0.619102 38 1 0 -1.035535 1.201904 -1.363747 39 1 0 -2.814124 0.022674 -2.538479 40 1 0 -5.978578 -1.386702 0.991364 41 1 0 -5.223748 -0.343263 -3.101748 42 1 0 -3.491579 2.291200 2.283611 43 1 0 3.081605 -1.391260 3.199720 44 1 0 -2.680963 4.504522 -1.146587 45 1 0 5.108613 -1.019467 2.261911 46 1 0 3.068340 -0.041220 -1.378694 47 1 0 7.236051 -0.286161 1.280135 48 1 0 5.216718 0.693781 -2.380187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098637 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299352 8.704126 3.122240 4.781447 7 N 5.972418 4.704378 6.520920 2.794752 1.352932 8 N 7.172584 4.918216 6.351554 4.797425 2.187009 9 N 9.349649 12.790714 15.768198 9.512652 11.010146 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390540 3.840854 12 C 3.691039 2.935883 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118980 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031551 4.304784 16 C 5.218959 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749142 3.667123 18 C 2.536730 6.222279 9.962090 4.401700 5.638654 19 C 6.514869 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105140 2.351971 4.136254 4.658706 21 C 5.970970 3.764667 6.074127 4.212976 1.341372 22 C 1.717605 5.978149 10.132129 5.149392 5.873154 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597603 11.121869 5.186145 6.576423 25 C 7.105472 5.327735 6.582120 4.035827 2.089622 26 C 4.709789 8.687759 12.422323 6.556208 7.718396 27 C 4.970123 8.011247 11.059069 4.883538 6.617650 28 C 6.082373 9.956507 13.524233 7.469599 8.721562 29 C 6.287465 9.370204 12.278940 6.048454 7.760911 30 C 6.764310 10.267093 13.463094 7.255026 8.744126 31 C 8.194883 11.660122 14.726878 8.480741 9.978658 32 H 2.772961 2.341070 6.045164 3.301370 4.109911 33 H 3.318813 3.870902 7.431226 2.584765 2.073611 34 H 3.408570 2.281846 6.347068 3.351357 2.059488 35 H 4.370557 4.965088 6.959022 2.509499 5.183329 36 H 4.781763 3.951893 5.468815 3.085940 5.178908 37 H 3.809001 4.631954 7.075530 3.833853 5.939644 38 H 5.231718 4.594307 6.399428 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910534 2.573424 2.606446 5.833408 5.183471 41 H 8.348631 5.187932 2.590097 4.760245 5.460958 42 H 5.864613 3.388145 6.100475 4.883940 2.130337 43 H 2.453822 6.789152 11.090151 6.193773 6.699915 44 H 8.045496 6.330035 7.073706 4.634140 3.130760 45 H 4.441693 8.666989 12.657846 7.060170 7.985194 46 H 4.893054 7.386564 10.135355 3.942099 5.942190 47 H 6.784520 10.817293 14.517735 8.512146 9.637997 48 H 7.108813 9.843557 12.398705 6.192841 8.047455 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605814 10.630792 12.598774 0.000000 10 C 3.215012 2.983341 4.495784 10.344967 0.000000 11 C 2.490622 4.463422 5.935309 10.035325 1.559847 12 C 3.543467 2.433346 3.607524 10.356021 1.545744 13 C 4.661410 3.415421 4.392582 11.794255 1.534859 14 C 3.023482 5.387402 7.021135 10.088731 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556739 16 C 5.502451 4.282520 4.641595 12.885319 2.569405 17 C 5.495086 3.710596 4.731090 12.199176 2.548880 18 C 1.379797 5.995187 7.735621 6.861010 4.432522 19 C 6.832971 5.202640 5.187320 14.186487 3.859096 20 C 6.827681 4.728601 5.264738 13.556319 3.840253 21 C 6.021340 2.196512 1.319623 12.187627 3.601379 22 C 2.309339 6.495601 7.940838 7.767779 4.814546 23 C 7.381507 5.363378 5.456900 14.468204 4.325069 24 C 2.456619 6.692309 8.566930 5.386745 5.534370 25 C 6.387545 1.319986 1.353158 11.659551 4.129271 26 C 3.740777 7.885859 9.651183 4.826643 6.826387 27 C 2.828672 6.456195 8.512937 4.829998 5.574913 28 C 4.874027 8.728349 10.560948 3.505541 7.917668 29 C 4.211917 7.456844 9.528325 3.508449 6.863774 30 C 5.066707 8.540213 10.508225 2.591493 7.937985 31 C 6.466827 9.667186 11.640317 1.157089 9.257717 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921890 2.735604 4.161717 9.370444 2.157146 34 H 4.010928 3.305702 3.916771 11.028439 2.189815 35 H 2.789735 5.287379 7.162962 9.298831 2.822641 36 H 4.059120 5.511304 6.980790 11.047466 2.769218 37 H 3.259917 6.392847 7.979889 10.142309 3.499807 38 H 3.770635 1.950289 4.081801 9.653519 1.941776 39 H 5.273533 3.574490 4.984770 11.504362 2.711061 40 H 7.560409 6.030730 5.727847 15.020419 4.719814 41 H 7.576272 5.313145 5.863325 13.978914 4.712511 42 H 6.363922 3.225817 2.147385 12.788524 4.007218 43 H 3.351265 7.356624 8.685050 7.736098 5.834641 44 H 7.100948 2.100451 2.148387 11.829681 4.965672 45 H 4.100859 8.318356 9.928710 5.628261 7.126478 46 H 2.444748 5.689839 7.832193 5.650219 4.780669 47 H 5.840289 9.688388 11.446336 3.484483 8.901491 48 H 4.840825 7.570304 9.703540 3.489456 7.181936 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422624 5.905069 4.278554 2.219602 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900759 2.535537 3.615903 6.121883 5.427470 22 C 3.916007 4.576073 6.192789 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530787 7.036629 5.330405 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166605 6.682113 8.333418 6.593428 4.727559 27 C 5.211163 5.747845 7.034545 5.380270 4.114446 28 C 7.354619 7.797382 9.430520 7.667548 5.972630 29 C 6.571059 7.010556 8.300512 6.648708 5.498393 30 C 7.532646 7.944701 9.420306 7.695682 6.299092 31 C 8.911415 9.267232 10.721577 9.006378 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755747 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142541 5.073632 3.421957 5.642334 6.450193 41 H 5.617353 5.715878 3.420722 5.387353 7.026749 42 H 5.086879 2.874596 3.923984 6.397659 5.602759 43 H 4.950646 5.457036 7.195036 5.791825 3.496425 44 H 6.496963 4.463366 5.019268 7.290404 7.000796 45 H 6.353400 6.877801 8.607197 6.892664 4.856992 46 H 4.553386 5.128062 6.179780 4.627281 3.701632 47 H 8.295333 8.709909 10.418305 8.638841 6.870416 48 H 7.031994 7.427409 8.542397 6.982381 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821507 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729300 4.310799 6.798866 4.487942 4.987979 22 C 6.646710 7.297454 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798463 1.474481 9.249582 9.165301 25 C 4.861952 4.345267 7.250920 5.529778 5.066683 26 C 9.112489 9.156485 2.509589 10.475908 10.518603 27 C 8.083714 7.567611 2.480818 9.389343 8.941234 28 C 10.302031 10.145722 3.778048 11.659433 11.522392 29 C 9.400966 8.732626 3.759061 10.690183 10.097022 30 C 10.435949 9.960611 4.269541 11.761409 11.335888 31 C 11.783957 11.180475 5.703927 13.095579 12.546951 32 H 2.732620 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600774 5.458343 5.742157 34 H 2.888383 4.132013 4.740899 4.163710 5.122269 35 H 4.573337 3.848955 4.086573 5.597081 5.005702 36 H 3.398191 2.998777 5.344249 4.179511 3.846818 37 H 4.559791 4.625168 4.298080 5.519353 5.571652 38 H 4.022769 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660734 4.801618 7.060734 4.346281 5.358935 43 H 7.565812 8.337009 2.207954 8.900174 9.581540 44 H 5.748219 4.895789 7.966434 6.310732 5.522879 45 H 9.241576 9.551493 2.739007 10.604816 10.885637 46 H 7.313425 6.601658 2.664370 8.576616 7.966091 47 H 11.237191 11.178216 4.653450 12.602212 12.552815 48 H 9.734344 8.808958 4.626268 10.970948 10.142633 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043307 8.835300 0.000000 24 C 7.775660 2.538227 9.791865 0.000000 25 C 2.087989 7.680941 5.595093 7.925369 0.000000 26 C 8.844722 3.029946 11.092073 1.398755 9.069912 27 C 7.889188 3.766724 9.742771 1.398227 7.678656 28 C 9.864793 4.410950 12.192866 2.419302 9.875409 29 C 9.015196 4.948611 10.974835 2.418631 8.610351 30 C 9.945659 5.212612 12.144150 2.795255 9.669839 31 C 11.167797 6.623554 13.418099 4.229658 10.739248 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203848 3.832673 6.120535 4.605621 3.871772 34 H 2.648081 4.578739 5.108107 5.994937 4.136968 35 H 6.393205 4.854217 5.749664 4.886785 6.519108 36 H 6.153588 5.777889 4.341758 6.391556 6.577655 37 H 7.003247 4.628218 5.943320 5.360820 7.591877 38 H 3.702624 5.675482 5.133693 5.598714 3.171079 39 H 4.708113 7.286805 3.369636 7.427931 4.306946 40 H 4.986895 8.486823 2.159289 9.959131 6.266776 41 H 5.781238 9.433180 2.138943 9.846515 5.544534 42 H 1.080659 6.923252 5.139262 8.155109 3.146952 43 H 7.607696 1.079181 9.805856 2.942458 8.489481 44 H 3.132014 8.509070 6.182850 8.500615 1.080530 45 H 9.029520 2.734910 11.337366 2.159060 9.482373 46 H 7.255330 4.024906 8.833418 2.140990 6.933358 47 H 10.735324 5.073703 13.185217 3.402322 10.807192 48 H 9.313663 5.888648 11.124695 3.401640 8.674729 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073755 7.511008 8.384840 33 H 5.709600 4.866075 6.793976 6.099912 6.965694 34 H 7.037283 6.422619 8.245266 7.725854 8.553182 35 H 6.208860 4.685991 7.148630 5.868621 7.006725 36 H 7.673274 6.362477 8.730090 7.598739 8.701651 37 H 6.500609 5.568208 7.600422 6.816586 7.742330 38 H 6.934386 5.214770 7.774885 6.282898 7.495157 39 H 8.815334 7.018241 9.696785 8.090644 9.378230 40 H 11.126214 10.208067 12.358854 11.536312 12.551051 41 H 11.224215 9.494965 12.156478 10.573943 11.864472 42 H 9.154341 8.433538 10.255851 9.616159 10.469744 43 H 2.921027 4.307776 4.254802 5.307918 5.290329 44 H 9.644669 8.103526 10.338590 8.912488 10.006113 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282731 3.277210 0.000000 34 H 9.915841 2.613038 1.778631 0.000000 35 H 8.253180 3.057151 4.231621 4.726587 0.000000 36 H 9.984726 2.502766 4.713978 4.540448 1.774279 37 H 9.057426 2.480725 4.851979 4.875153 1.772862 38 H 8.660181 4.038193 2.586020 3.467530 3.459954 39 H 10.528898 4.291890 4.529121 4.591823 3.529978 40 H 13.912162 4.480255 6.133129 4.639569 6.470639 41 H 13.013089 5.771302 6.598841 6.124999 5.566013 42 H 11.739041 4.899320 3.588777 2.548362 6.825079 43 H 6.630668 5.153878 4.677171 5.364097 5.908642 44 H 10.977091 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841821 5.931487 7.069547 6.667482 46 H 4.598915 5.560688 4.360125 5.905344 3.838131 47 H 2.670946 8.953417 7.691497 9.091757 8.164357 48 H 2.672874 8.037532 6.577102 8.241403 6.090542 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128704 4.680004 2.435972 0.000000 40 H 4.990799 6.172179 6.056492 4.945695 0.000000 41 H 4.505566 6.271613 4.790545 2.501493 4.290932 42 H 6.420799 7.176780 4.530114 5.371937 4.624071 43 H 6.813187 5.588182 6.670875 8.347800 9.325437 44 H 7.261054 8.340701 3.696197 4.694896 7.081781 45 H 7.979189 6.701680 7.471977 9.321994 11.165794 46 H 5.535935 4.965323 4.288050 5.996046 9.448503 47 H 9.713278 8.508947 8.810424 10.755613 13.263521 48 H 7.846810 7.236343 6.354684 8.060389 11.875622 41 42 43 44 45 41 H 0.000000 42 H 6.240425 0.000000 43 H 10.477867 7.589895 0.000000 44 H 5.812867 4.161989 9.319754 0.000000 45 H 11.661209 9.215438 2.264173 10.139517 0.000000 46 H 8.474601 7.866714 4.773328 7.332947 4.286454 47 H 13.207981 11.078438 4.708022 11.277711 2.455120 48 H 10.516627 10.006857 6.327833 8.855330 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994978688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2243 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000000973 -0.000000704 2 9 0.000000152 -0.000000864 -0.000000130 3 9 0.000000028 0.000000210 -0.000000060 4 8 -0.000000056 0.000000409 0.000000181 5 7 -0.000000096 -0.000000505 0.000001087 6 7 -0.000000029 -0.000000041 -0.000000405 7 7 0.000000018 0.000000224 0.000000915 8 7 0.000000041 -0.000000691 0.000001626 9 7 -0.000000134 0.000001030 0.000000048 10 6 0.000000056 -0.000000061 -0.000000069 11 6 0.000000119 -0.000000135 -0.000000510 12 6 0.000000078 -0.000000608 0.000000415 13 6 0.000000037 0.000000071 0.000000033 14 6 0.000000076 0.000000329 -0.000000898 15 6 0.000000115 -0.000000312 -0.000000562 16 6 -0.000000024 -0.000000374 -0.000000165 17 6 -0.000000145 0.000000518 0.000000003 18 6 0.000000156 -0.000000287 -0.000000539 19 6 0.000000022 -0.000000333 -0.000000176 20 6 -0.000000079 0.000000575 0.000000101 21 6 -0.000000345 -0.000000313 0.000001185 22 6 0.000000151 -0.000000826 -0.000000543 23 6 -0.000000005 0.000000159 -0.000000064 24 6 0.000000074 -0.000000004 -0.000000385 25 6 -0.000000402 0.000000095 0.000001774 26 6 0.000000014 -0.000000295 -0.000000440 27 6 -0.000000037 0.000000507 -0.000000138 28 6 0.000000035 -0.000000040 -0.000000268 29 6 -0.000000171 0.000000785 -0.000000087 30 6 -0.000000041 0.000000547 -0.000000195 31 6 -0.000000006 0.000000832 -0.000000066 32 1 0.000000125 -0.000000462 -0.000000673 33 1 0.000000043 -0.000000430 0.000000450 34 1 0.000000035 -0.000000836 0.000000308 35 1 0.000000015 0.000000646 -0.000000781 36 1 0.000000056 0.000000446 -0.000000935 37 1 0.000000126 0.000000227 -0.000001310 38 1 -0.000000135 0.000000511 0.000000559 39 1 -0.000000108 0.000000854 0.000000172 40 1 0.000000115 -0.000000665 -0.000000233 41 1 -0.000000114 0.000000956 0.000000149 42 1 0.000000032 -0.000001078 0.000001041 43 1 0.000000222 -0.000001103 -0.000000616 44 1 -0.000000236 0.000000271 0.000001922 45 1 0.000000160 -0.000000662 -0.000000590 46 1 -0.000000059 0.000000695 -0.000000113 47 1 0.000000103 -0.000000188 -0.000000386 48 1 -0.000000139 0.000001187 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000047 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 42 74 76 86 DE= 1.14D-11 DEPred=-4.04D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 -1 0 Eigenvalues --- 0.00141 0.00304 0.00326 0.00456 0.00541 Eigenvalues --- 0.00846 0.00997 0.01179 0.01526 0.01675 Eigenvalues --- 0.01853 0.01933 0.02023 0.02107 0.02125 Eigenvalues --- 0.02173 0.02190 0.02197 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02258 0.02270 0.02294 Eigenvalues --- 0.02304 0.02316 0.02345 0.02356 0.02505 Eigenvalues --- 0.02557 0.02840 0.02945 0.03911 0.04831 Eigenvalues --- 0.04894 0.05037 0.05479 0.05602 0.05685 Eigenvalues --- 0.05832 0.05928 0.06385 0.06532 0.07138 Eigenvalues --- 0.08260 0.08414 0.08723 0.09421 0.12299 Eigenvalues --- 0.14223 0.14992 0.15365 0.15936 0.15995 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16028 0.16067 0.16136 0.16776 0.17122 Eigenvalues --- 0.17972 0.19205 0.20716 0.21990 0.22208 Eigenvalues --- 0.22793 0.23032 0.23218 0.24019 0.24153 Eigenvalues --- 0.24449 0.24729 0.24880 0.24996 0.25082 Eigenvalues --- 0.25294 0.25796 0.26228 0.26988 0.27582 Eigenvalues --- 0.27947 0.28753 0.29535 0.30884 0.31536 Eigenvalues --- 0.32331 0.32720 0.33844 0.34567 0.34641 Eigenvalues --- 0.34762 0.34816 0.34980 0.35172 0.35237 Eigenvalues --- 0.35513 0.35541 0.35581 0.35628 0.35686 Eigenvalues --- 0.35749 0.35816 0.35925 0.36003 0.36178 Eigenvalues --- 0.36498 0.40500 0.42401 0.42522 0.42845 Eigenvalues --- 0.43304 0.44153 0.45116 0.46376 0.46696 Eigenvalues --- 0.46998 0.47188 0.47794 0.47997 0.48164 Eigenvalues --- 0.48910 0.49548 0.50066 0.51065 0.52466 Eigenvalues --- 0.52962 0.53514 0.55158 0.56554 0.61627 Eigenvalues --- 0.63813 0.66602 1.30094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.49850455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48340 0.51660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 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D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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=-2.966935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759747 2.566670 2 9 0 -3.543446 -1.054997 1.754655 3 9 0 -7.013408 -1.082256 -1.381401 4 8 0 -0.862328 0.244469 -1.287215 5 7 0 -2.099019 2.037834 0.691469 6 7 0 1.536899 -1.035413 0.247056 7 7 0 -1.809540 2.731368 -0.433536 8 7 0 -3.459845 3.749819 0.707957 9 7 0 8.612162 1.017458 -1.643651 10 6 0 -1.548990 -0.227379 -0.153784 11 6 0 -0.892900 -1.582428 0.254275 12 6 0 -1.400881 0.801090 0.990611 13 6 0 -3.031318 -0.457730 -0.478488 14 6 0 -0.803453 -2.536952 -0.940199 15 6 0 0.470510 -1.411108 0.874474 16 6 0 -3.957856 -0.859276 0.478602 17 6 0 -3.517292 -0.278537 -1.772413 18 6 0 2.641097 -0.992004 1.073313 19 6 0 -5.295857 -1.076195 0.211079 20 6 0 -4.853217 -0.484091 -2.093818 21 6 0 -3.086815 2.660114 1.352004 22 6 0 2.395869 -1.350552 2.367411 23 6 0 -5.720540 -0.879302 -1.091543 24 6 0 3.935180 -0.570504 0.506056 25 6 0 -2.652973 3.745238 -0.378309 26 6 0 5.119446 -0.637695 1.247350 27 6 0 3.985943 -0.089314 -0.805782 28 6 0 6.322559 -0.229911 0.699554 29 6 0 5.185173 0.320101 -1.363200 30 6 0 6.361193 0.252955 -0.611899 31 6 0 7.606792 0.676040 -1.183740 32 1 0 -1.543585 -2.021495 1.015031 33 1 0 -0.341144 1.025307 1.121035 34 1 0 -1.805785 0.414233 1.924119 35 1 0 -0.140028 -2.123299 -1.698976 36 1 0 -1.788615 -2.697640 -1.382181 37 1 0 -0.408853 -3.503385 -0.619099 38 1 0 -1.035534 1.201905 -1.363745 39 1 0 -2.814122 0.022674 -2.538479 40 1 0 -5.978578 -1.386701 0.991362 41 1 0 -5.223746 -0.343263 -3.101750 42 1 0 -3.491585 2.291196 2.283607 43 1 0 3.081606 -1.391259 3.199721 44 1 0 -2.680963 4.504522 -1.146587 45 1 0 5.108615 -1.019475 2.261908 46 1 0 3.068338 -0.041214 -1.378692 47 1 0 7.236053 -0.286168 1.280131 48 1 0 5.216716 0.693787 -2.380186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098638 3.575240 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704126 3.122239 4.781448 7 N 5.972419 4.704378 6.520922 2.794753 1.352932 8 N 7.172586 4.918213 6.351549 4.797424 2.187009 9 N 9.349649 12.790715 15.768196 9.512651 11.010148 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390540 3.840854 12 C 3.691039 2.935883 6.377608 2.405901 1.451351 13 C 5.018818 2.367685 4.130656 2.419017 2.909609 14 C 3.909396 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124728 7.823435 3.031550 4.304785 16 C 5.218961 1.355860 3.584093 3.730771 3.448744 17 C 6.256460 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222281 9.962090 4.401699 5.638655 19 C 6.514870 2.335384 2.342223 4.862634 4.488622 20 C 7.391058 4.105140 2.351971 4.136254 4.658706 21 C 5.970972 3.764663 6.074123 4.212975 1.341372 22 C 1.717605 5.978151 10.132130 5.149392 5.873156 23 C 7.476090 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597604 11.121869 5.186144 6.576425 25 C 7.105473 5.327733 6.582119 4.035828 2.089622 26 C 4.709789 8.687761 12.422322 6.556207 7.718399 27 C 4.970123 8.011247 11.059068 4.883536 6.617649 28 C 6.082373 9.956509 13.524233 7.469598 8.721566 29 C 6.287465 9.370204 12.278938 6.048452 7.760910 30 C 6.764310 10.267094 13.463093 7.255025 8.744127 31 C 8.194883 11.660123 14.726877 8.480740 9.978660 32 H 2.772961 2.341070 6.045165 3.301370 4.109910 33 H 3.318814 3.870902 7.431226 2.584765 2.073611 34 H 3.408572 2.281846 6.347068 3.351357 2.059489 35 H 4.370557 4.965087 6.959020 2.509500 5.183329 36 H 4.781763 3.951892 5.468813 3.085941 5.178908 37 H 3.809000 4.631954 7.075530 3.833854 5.939644 38 H 5.231717 4.594307 6.399428 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329024 3.873605 40 H 6.910536 2.573424 2.606446 5.833408 5.183470 41 H 8.348631 5.187932 2.590097 4.760245 5.460958 42 H 5.864616 3.388140 6.100467 4.883939 2.130337 43 H 2.453822 6.789154 11.090152 6.193773 6.699917 44 H 8.045497 6.330034 7.073705 4.634140 3.130760 45 H 4.441693 8.666992 12.657847 7.060170 7.985199 46 H 4.893054 7.386563 10.135353 3.942096 5.942187 47 H 6.784520 10.817295 14.517735 8.512145 9.638001 48 H 7.108813 9.843556 12.398702 6.192838 8.047453 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605814 10.630792 12.598778 0.000000 10 C 3.215012 2.983342 4.495783 10.344967 0.000000 11 C 2.490622 4.463423 5.935308 10.035325 1.559847 12 C 3.543468 2.433346 3.607524 10.356022 1.545744 13 C 4.661409 3.415423 4.392579 11.794254 1.534859 14 C 3.023482 5.387403 7.021134 10.088731 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502451 4.282520 4.641591 12.885319 2.569405 17 C 5.495085 3.710598 4.731087 12.199174 2.548880 18 C 1.379797 5.995187 7.735623 6.861010 4.432522 19 C 6.832971 5.202641 5.187315 14.186487 3.859096 20 C 6.827680 4.728603 5.264734 13.556317 3.840253 21 C 6.021341 2.196512 1.319623 12.187631 3.601377 22 C 2.309339 6.495601 7.940841 7.767779 4.814546 23 C 7.381506 5.363379 5.456895 14.468203 4.325070 24 C 2.456619 6.692309 8.566933 5.386745 5.534370 25 C 6.387545 1.319986 1.353158 11.659552 4.129271 26 C 3.740777 7.885861 9.651188 4.826643 6.826388 27 C 2.828672 6.456193 8.512937 4.829998 5.574912 28 C 4.874027 8.728350 10.560954 3.505542 7.917669 29 C 4.211918 7.456842 9.528325 3.508449 6.863773 30 C 5.066707 8.540212 10.508228 2.591493 7.937984 31 C 6.466827 9.667185 11.640321 1.157089 9.257716 32 H 3.324383 4.975821 6.088876 10.929000 2.141265 33 H 2.921891 2.735603 4.161718 9.370445 2.157146 34 H 4.010928 3.305702 3.916771 11.028440 2.189815 35 H 2.789735 5.287380 7.162961 9.298831 2.822641 36 H 4.059120 5.511305 6.980788 11.047466 2.769218 37 H 3.259917 6.392848 7.979887 10.142310 3.499807 38 H 3.770633 1.950290 4.081801 9.653518 1.941776 39 H 5.273532 3.574492 4.984768 11.504360 2.711061 40 H 7.560409 6.030731 5.727842 15.020419 4.719814 41 H 7.576271 5.313147 5.863321 13.978912 4.712511 42 H 6.363923 3.225817 2.147385 12.788529 4.007216 43 H 3.351265 7.356624 8.685053 7.736098 5.834641 44 H 7.100948 2.100451 2.148387 11.829682 4.965672 45 H 4.100859 8.318360 9.928717 5.628261 7.126479 46 H 2.444748 5.689835 7.832190 5.650219 4.780667 47 H 5.840289 9.688391 11.446344 3.484483 8.901491 48 H 4.840825 7.570300 9.703538 3.489456 7.181934 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844197 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422625 5.905069 4.278554 2.219602 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900758 2.535537 3.615900 6.121881 5.427471 22 C 3.916007 4.576074 6.192789 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530788 7.036629 5.330405 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166605 6.682116 8.333418 6.593427 4.727558 27 C 5.211163 5.747844 7.034544 5.380271 4.114446 28 C 7.354619 7.797384 9.430520 7.667547 5.972630 29 C 6.571059 7.010555 8.300510 6.648709 5.498393 30 C 7.532646 7.944702 9.420305 7.695682 6.299093 31 C 8.911415 9.267233 10.721576 9.006378 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416014 2.742485 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617353 5.715878 3.420722 5.387352 7.026749 42 H 5.086877 2.874596 3.923980 6.397656 5.602759 43 H 4.950646 5.457037 7.195036 5.791825 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353400 6.877804 8.607198 6.892661 4.856992 46 H 4.553386 5.128059 6.179778 4.627284 3.701632 47 H 8.295332 8.709912 10.418305 8.638840 6.870416 48 H 7.031994 7.427407 8.542395 6.982383 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310796 6.798869 4.487937 4.987975 22 C 6.646712 7.297454 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798462 1.474481 9.249582 9.165300 25 C 4.861951 4.345266 7.250921 5.529777 5.066682 26 C 9.112490 9.156484 2.509588 10.475908 10.518602 27 C 8.083713 7.567609 2.480818 9.389342 8.941232 28 C 10.302032 10.145721 3.778048 11.659433 11.522391 29 C 9.400965 8.732624 3.759061 10.690182 10.097019 30 C 10.435949 9.960610 4.269541 11.761409 11.335886 31 C 11.783957 11.180473 5.703927 13.095579 12.546950 32 H 2.732621 3.834485 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742157 34 H 2.888383 4.132014 4.740900 4.163710 5.122269 35 H 4.573336 3.848954 4.086573 5.597080 5.005701 36 H 3.398190 2.998777 5.344249 4.179510 3.846817 37 H 4.559790 4.625168 4.298080 5.519353 5.571652 38 H 4.022769 2.918534 4.926470 5.081354 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660728 4.801614 7.060737 4.346274 5.358929 43 H 7.565813 8.337010 2.207954 8.900176 9.581541 44 H 5.748219 4.895789 7.966435 6.310731 5.522879 45 H 9.241577 9.551493 2.739007 10.604817 10.885636 46 H 7.313424 6.601656 2.664370 8.576614 7.966089 47 H 11.237193 11.178216 4.653450 12.602213 12.552814 48 H 9.734343 8.808955 4.626268 10.970946 10.142630 21 22 23 24 25 21 C 0.000000 22 C 6.868502 0.000000 23 C 5.043302 8.835301 0.000000 24 C 7.775663 2.538227 9.791865 0.000000 25 C 2.087989 7.680942 5.595091 7.925371 0.000000 26 C 8.844727 3.029946 11.092073 1.398755 9.069915 27 C 7.889188 3.766724 9.742769 1.398227 7.678654 28 C 9.864799 4.410950 12.192866 2.419302 9.875413 29 C 9.015197 4.948611 10.974833 2.418631 8.610349 30 C 9.945662 5.212612 12.144149 2.795255 9.669840 31 C 11.167800 6.623554 13.418098 4.229659 10.739249 32 H 4.940908 4.218814 4.815518 5.690457 6.035508 33 H 3.203850 3.832675 6.120535 4.605622 3.871772 34 H 2.648081 4.578741 5.108107 5.994939 4.136968 35 H 6.393204 4.854216 5.749662 4.886785 6.519109 36 H 6.153585 5.777888 4.341757 6.391556 6.577655 37 H 7.003246 4.628217 5.943319 5.360820 7.591877 38 H 3.702624 5.675481 5.133693 5.598713 3.171079 39 H 4.708111 7.286804 3.369636 7.427930 4.306947 40 H 4.986890 8.486824 2.159289 9.959132 6.266774 41 H 5.781235 9.433180 2.138943 9.846513 5.544533 42 H 1.080659 6.923256 5.139255 8.155113 3.146952 43 H 7.607700 1.079181 9.805857 2.942458 8.489482 44 H 3.132014 8.509071 6.182849 8.500615 1.080530 45 H 9.029528 2.734911 11.337367 2.159060 9.482378 46 H 7.255327 4.024906 8.833416 2.140990 6.933353 47 H 10.735331 5.073704 13.185217 3.402323 10.807197 48 H 9.313662 5.888648 11.124692 3.401640 8.674726 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073755 7.511008 8.384840 33 H 5.709603 4.866074 6.793979 6.099911 6.965695 34 H 7.037285 6.422618 8.245269 7.725854 8.553183 35 H 6.208859 4.685993 7.148629 5.868622 7.006726 36 H 7.673273 6.362478 8.730089 7.598740 8.701651 37 H 6.500607 5.568210 7.600420 6.816587 7.742330 38 H 6.934386 5.214767 7.774884 6.282895 7.495155 39 H 8.815333 7.018238 9.696783 8.090641 9.378228 40 H 11.126216 10.208066 12.358855 11.536312 12.551051 41 H 11.224213 9.494963 12.156476 10.573940 11.864470 42 H 9.154348 8.433539 10.255859 9.616161 10.469749 43 H 2.921027 4.307776 4.254802 5.307918 5.290329 44 H 9.644672 8.103524 10.338593 8.912485 10.006113 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282732 3.277210 0.000000 34 H 9.915842 2.613037 1.778631 0.000000 35 H 8.253180 3.057151 4.231622 4.726587 0.000000 36 H 9.984727 2.502766 4.713979 4.540447 1.774279 37 H 9.057426 2.480725 4.851979 4.875152 1.772862 38 H 8.660180 4.038193 2.586020 3.467530 3.459954 39 H 10.528896 4.291891 4.529121 4.591823 3.529977 40 H 13.912162 4.480256 6.133129 4.639569 6.470638 41 H 13.013087 5.771303 6.598841 6.124999 5.566011 42 H 11.739046 4.899316 3.588779 2.548362 6.825076 43 H 6.630668 5.153878 4.677173 5.364099 5.908642 44 H 10.977092 6.968151 4.766739 5.188992 7.119655 45 H 4.581282 6.841821 5.931492 7.069551 6.667480 46 H 4.598915 5.560689 4.360122 5.905342 3.838134 47 H 2.670947 8.953417 7.691501 9.091760 8.164356 48 H 2.672875 8.037532 6.577101 8.241402 6.090544 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128705 4.680004 2.435973 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505566 6.271613 4.790546 2.501493 4.290932 42 H 6.420794 7.176777 4.530113 5.371933 4.624063 43 H 6.813187 5.588181 6.670874 8.347800 9.325439 44 H 7.261055 8.340702 3.696197 4.694897 7.081779 45 H 7.979186 6.701676 7.471978 9.321993 11.165796 46 H 5.535938 4.965327 4.288045 5.996043 9.448502 47 H 9.713276 8.508945 8.810425 10.755612 13.263523 48 H 7.846812 7.236346 6.354680 8.060385 11.875621 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477867 7.589901 0.000000 44 H 5.812868 4.161989 9.319755 0.000000 45 H 11.661208 9.215447 2.264174 10.139522 0.000000 46 H 8.474599 7.866712 4.773328 7.332942 4.286454 47 H 13.207980 11.078447 4.708022 11.277716 2.455120 48 H 10.516623 10.006857 6.327833 8.855326 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995131404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000000979 -0.000000710 2 9 0.000000153 -0.000000871 -0.000000186 3 9 0.000000005 0.000000216 -0.000000053 4 8 -0.000000063 0.000000408 0.000000167 5 7 -0.000000063 -0.000000601 0.000001093 6 7 0.000000013 -0.000000032 -0.000000422 7 7 -0.000000174 0.000000082 0.000000799 8 7 0.000000196 -0.000000546 0.000001644 9 7 -0.000000082 0.000001059 0.000000054 10 6 0.000000064 -0.000000054 -0.000000014 11 6 0.000000106 -0.000000130 -0.000000522 12 6 0.000000075 -0.000000609 0.000000410 13 6 0.000000034 0.000000056 0.000000055 14 6 0.000000073 0.000000335 -0.000000894 15 6 0.000000104 -0.000000326 -0.000000547 16 6 -0.000000017 -0.000000391 -0.000000116 17 6 -0.000000133 0.000000531 0.000000001 18 6 0.000000116 -0.000000298 -0.000000479 19 6 0.000000036 -0.000000335 -0.000000182 20 6 -0.000000107 0.000000587 0.000000088 21 6 -0.000000256 -0.000000248 0.000001202 22 6 0.000000151 -0.000000812 -0.000000571 23 6 0.000000004 0.000000154 -0.000000043 24 6 0.000000039 -0.000000016 -0.000000380 25 6 -0.000000475 0.000000120 0.000001819 26 6 0.000000097 -0.000000176 -0.000000423 27 6 0.000000005 0.000000429 -0.000000216 28 6 0.000000030 0.000000120 -0.000000384 29 6 -0.000000002 0.000000688 -0.000000052 30 6 -0.000000019 0.000000539 -0.000000163 31 6 -0.000000236 0.000000747 0.000000010 32 1 0.000000125 -0.000000467 -0.000000683 33 1 0.000000023 -0.000000431 0.000000447 34 1 0.000000039 -0.000000828 0.000000298 35 1 0.000000025 0.000000653 -0.000000789 36 1 0.000000052 0.000000446 -0.000000941 37 1 0.000000132 0.000000216 -0.000001316 38 1 -0.000000141 0.000000514 0.000000547 39 1 -0.000000100 0.000000862 0.000000162 40 1 0.000000121 -0.000000668 -0.000000236 41 1 -0.000000118 0.000000965 0.000000144 42 1 0.000000048 -0.000001079 0.000001099 43 1 0.000000212 -0.000001103 -0.000000625 44 1 -0.000000238 0.000000258 0.000001913 45 1 0.000000136 -0.000000607 -0.000000554 46 1 -0.000000064 0.000000629 -0.000000140 47 1 0.000000041 -0.000000123 -0.000000380 48 1 -0.000000140 0.000001114 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000119 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 42 74 76 87 DE= -3.55D-11 DEPred=-2.97D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 -1 0 Eigenvalues --- 0.00055 0.00328 0.00343 0.00438 0.00604 Eigenvalues --- 0.00850 0.01024 0.01159 0.01536 0.01706 Eigenvalues --- 0.01854 0.01935 0.02025 0.02114 0.02125 Eigenvalues --- 0.02174 0.02192 0.02199 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02258 0.02271 0.02295 Eigenvalues --- 0.02304 0.02316 0.02352 0.02370 0.02509 Eigenvalues --- 0.02558 0.02868 0.03035 0.03922 0.04772 Eigenvalues --- 0.04928 0.05069 0.05483 0.05602 0.05694 Eigenvalues --- 0.05873 0.06079 0.06364 0.06602 0.07105 Eigenvalues --- 0.07620 0.08378 0.08506 0.09444 0.12459 Eigenvalues --- 0.14299 0.15068 0.15284 0.15960 0.15995 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16019 Eigenvalues --- 0.16034 0.16094 0.16136 0.16811 0.17235 Eigenvalues --- 0.18026 0.19271 0.20722 0.22021 0.22220 Eigenvalues --- 0.22822 0.23102 0.23235 0.24086 0.24188 Eigenvalues --- 0.24486 0.24755 0.24886 0.25037 0.25131 Eigenvalues --- 0.25392 0.25804 0.26254 0.27050 0.27739 Eigenvalues --- 0.28120 0.28696 0.29414 0.30141 0.31647 Eigenvalues --- 0.32316 0.32723 0.34012 0.34560 0.34645 Eigenvalues --- 0.34774 0.34836 0.34987 0.35144 0.35312 Eigenvalues --- 0.35516 0.35546 0.35584 0.35627 0.35704 Eigenvalues --- 0.35733 0.35788 0.35868 0.36002 0.36215 Eigenvalues --- 0.36455 0.40303 0.42405 0.42623 0.42878 Eigenvalues --- 0.43282 0.44241 0.45302 0.46354 0.46423 Eigenvalues --- 0.46933 0.47133 0.47846 0.48088 0.48148 Eigenvalues --- 0.49031 0.49552 0.50315 0.51101 0.52647 Eigenvalues --- 0.53094 0.53591 0.55195 0.56600 0.61479 Eigenvalues --- 0.63677 0.66659 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.78341913D-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: 0.28884 0.71116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 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1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A72 2.10714 -0.00000 -0.00000 0.00000 -0.00000 2.10714 A73 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0.00339 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 -0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 -0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89722 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26637 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96775 D33 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80294 D35 1.24612 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92356 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 -0.00000 0.00000 0.00000 1.17675 D40 -0.90889 0.00000 -0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 -0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 0.00000 0.00000 -3.05642 D43 1.14113 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0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D83 3.13223 0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 -0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 0.00000 -0.00000 0.00000 -0.00000 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D89 -3.02252 -0.00000 -0.00000 -0.00000 -0.00000 -3.02253 D90 0.12002 -0.00000 -0.00000 -0.00000 -0.00000 0.12002 D91 0.12577 -0.00000 -0.00000 -0.00000 -0.00000 0.12577 D92 -3.01486 -0.00000 -0.00000 -0.00000 -0.00000 -3.01487 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000007 0.000004 NO Predicted change in Energy=-1.597404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759752 2.566666 2 9 0 -3.543442 -1.054996 1.754657 3 9 0 -7.013412 -1.082254 -1.381390 4 8 0 -0.862331 0.244466 -1.287222 5 7 0 -2.099015 2.037834 0.691465 6 7 0 1.536898 -1.035414 0.247053 7 7 0 -1.809544 2.731363 -0.433545 8 7 0 -3.459834 3.749824 0.707962 9 7 0 8.612163 1.017465 -1.643641 10 6 0 -1.548990 -0.227381 -0.153789 11 6 0 -0.892900 -1.582430 0.254270 12 6 0 -1.400877 0.801088 0.990606 13 6 0 -3.031320 -0.457731 -0.478489 14 6 0 -0.803453 -2.536953 -0.940205 15 6 0 0.470509 -1.411111 0.874470 16 6 0 -3.957855 -0.859275 0.478604 17 6 0 -3.517297 -0.278538 -1.772413 18 6 0 2.641096 -0.992006 1.073312 19 6 0 -5.295857 -1.076194 0.211085 20 6 0 -4.853222 -0.484092 -2.093814 21 6 0 -3.086802 2.660119 1.352008 22 6 0 2.395866 -1.350555 2.367409 23 6 0 -5.720544 -0.879301 -1.091536 24 6 0 3.935179 -0.570504 0.506057 25 6 0 -2.652973 3.745237 -0.378312 26 6 0 5.119443 -0.637691 1.247353 27 6 0 3.985944 -0.089315 -0.805781 28 6 0 6.322557 -0.229906 0.699560 29 6 0 5.185175 0.320101 -1.363197 30 6 0 6.361193 0.252958 -0.611894 31 6 0 7.606792 0.676045 -1.183732 32 1 0 -1.543586 -2.021498 1.015025 33 1 0 -0.341140 1.025305 1.121026 34 1 0 -1.805779 0.414232 1.924115 35 1 0 -0.140027 -2.123300 -1.698981 36 1 0 -1.788615 -2.697639 -1.382188 37 1 0 -0.408854 -3.503387 -0.619105 38 1 0 -1.035538 1.201901 -1.363753 39 1 0 -2.814129 0.022671 -2.538480 40 1 0 -5.978577 -1.386699 0.991370 41 1 0 -5.223754 -0.343265 -3.101745 42 1 0 -3.491565 2.291206 2.283617 43 1 0 3.081603 -1.391263 3.199720 44 1 0 -2.680967 4.504519 -1.146591 45 1 0 5.108611 -1.019470 2.261912 46 1 0 3.068340 -0.041218 -1.378693 47 1 0 7.236049 -0.286161 1.280139 48 1 0 5.216719 0.693786 -2.380183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629872 4.257932 6.293239 0.000000 5 N 5.098637 3.575240 6.179238 2.942917 0.000000 6 N 2.557510 5.299350 8.704127 3.122242 4.781445 7 N 5.972421 4.704375 6.520915 2.794751 1.352932 8 N 7.172583 4.918217 6.351558 4.797428 2.187009 9 N 9.349649 12.790710 15.768202 9.512655 11.010141 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390540 3.840854 12 C 3.691039 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118982 6.393308 2.803601 5.026878 15 C 1.748576 4.124724 7.823434 3.031552 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611619 3.608557 2.749143 3.667124 18 C 2.536730 6.222276 9.962090 4.401702 5.638651 19 C 6.514865 2.335384 2.342223 4.862635 4.488622 20 C 7.391056 4.105141 2.351971 4.136255 4.658706 21 C 5.970968 3.764668 6.074133 4.212979 1.341372 22 C 1.717605 5.978144 10.132127 5.149395 5.873153 23 C 7.476085 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597599 11.121870 5.186148 6.576420 25 C 7.105474 5.327732 6.582118 4.035829 2.089622 26 C 4.709789 8.687755 12.422323 6.556210 7.718393 27 C 4.970123 8.011244 11.059072 4.883540 6.617646 28 C 6.082373 9.956503 13.524235 7.469601 8.721559 29 C 6.287466 9.370201 12.278944 6.048456 7.760906 30 C 6.764310 10.267089 13.463097 7.255029 8.744121 31 C 8.194883 11.660118 14.726882 8.480744 9.978653 32 H 2.772960 2.341070 6.045162 3.301370 4.109911 33 H 3.318816 3.870902 7.431226 2.584765 2.073611 34 H 3.408568 2.281846 6.347068 3.351357 2.059489 35 H 4.370556 4.965090 6.959027 2.509498 5.183329 36 H 4.781763 3.951897 5.468818 3.085937 5.178909 37 H 3.809001 4.631955 7.075532 3.833852 5.939644 38 H 5.231721 4.594306 6.399426 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329025 3.873605 40 H 6.910530 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760245 5.460958 42 H 5.864608 3.388150 6.100485 4.883943 2.130337 43 H 2.453822 6.789146 11.090148 6.193776 6.699914 44 H 8.045499 6.330032 7.073701 4.634141 3.130760 45 H 4.441693 8.666984 12.657845 7.060173 7.985192 46 H 4.893054 7.386562 10.135359 3.942101 5.942186 47 H 6.784520 10.817288 14.517736 8.512149 9.637993 48 H 7.108814 9.843554 12.398710 6.192842 8.047450 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933849 2.250279 0.000000 9 N 7.605815 10.630793 12.598767 0.000000 10 C 3.215012 2.983340 4.495786 10.344967 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559847 12 C 3.543464 2.433346 3.607524 10.356015 1.545744 13 C 4.661410 3.415418 4.392585 11.794256 1.534859 14 C 3.023482 5.387400 7.021138 10.088734 2.551157 15 C 1.293053 4.906082 6.489265 8.861456 2.556739 16 C 5.502450 4.282516 4.641597 12.885319 2.569405 17 C 5.495088 3.710592 4.731095 12.199180 2.548880 18 C 1.379797 5.995189 7.735617 6.861010 4.432522 19 C 6.832971 5.202635 5.187322 14.186488 3.859096 20 C 6.827683 4.728596 5.264743 13.556325 3.840253 21 C 6.021337 2.196512 1.319623 12.187617 3.601381 22 C 2.309339 6.495605 7.940835 7.767779 4.814546 23 C 7.381508 5.363373 5.456904 14.468208 4.325070 24 C 2.456619 6.692311 8.566925 5.386745 5.534370 25 C 6.387545 1.319986 1.353158 11.659549 4.129272 26 C 3.740777 7.885862 9.651177 4.826643 6.826387 27 C 2.828673 6.456196 8.512932 4.829998 5.574913 28 C 4.874027 8.728351 10.560942 3.505541 7.917668 29 C 4.211918 7.456844 9.528319 3.508449 6.863773 30 C 5.066707 8.540214 10.508219 2.591493 7.937984 31 C 6.466827 9.667187 11.640310 1.157089 9.257716 32 H 3.324383 4.975820 6.088879 10.929000 2.141264 33 H 2.921886 2.735606 4.161716 9.370436 2.157146 34 H 4.010923 3.305703 3.916771 11.028431 2.189815 35 H 2.789735 5.287378 7.162965 9.298834 2.822641 36 H 4.059121 5.511301 6.980794 11.047468 2.769217 37 H 3.259919 6.392846 7.979891 10.142314 3.499807 38 H 3.770637 1.950289 4.081804 9.653523 1.941776 39 H 5.273536 3.574487 4.984776 11.504369 2.711061 40 H 7.560408 6.030726 5.727849 15.020419 4.719814 41 H 7.576275 5.313140 5.863331 13.978922 4.712511 42 H 6.363916 3.225818 2.147385 12.788510 4.007221 43 H 3.351265 7.356628 8.685046 7.736098 5.834641 44 H 7.100950 2.100451 2.148387 11.829683 4.965672 45 H 4.100859 8.318360 9.928705 5.628261 7.126477 46 H 2.444748 5.689839 7.832189 5.650219 4.780668 47 H 5.840289 9.688391 11.446330 3.484483 8.901490 48 H 4.840825 7.570303 9.703534 3.489456 7.181936 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844200 4.480139 17 C 3.563009 3.644049 1.393744 3.627390 4.918466 18 C 3.675399 4.422621 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733286 4.804583 2.435015 4.684622 6.165403 21 C 4.900761 2.535537 3.615908 6.121886 5.427469 22 C 3.916007 4.576071 6.192788 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191193 6.517448 24 C 4.939407 5.530782 7.036630 5.330407 3.584172 25 C 5.646420 3.479898 4.221152 6.572851 6.157397 26 C 6.166605 6.682109 8.333418 6.593429 4.727559 27 C 5.211163 5.747840 7.034546 5.380272 4.114447 28 C 7.354620 7.797378 9.430521 7.667550 5.972630 29 C 6.571060 7.010551 8.300513 6.648710 5.498393 30 C 7.532647 7.944696 9.420307 7.695684 6.299093 31 C 8.911416 9.267227 10.721578 9.006380 7.714853 32 H 1.093124 2.826298 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758330 1.088596 2.834568 4.233022 3.100825 35 H 2.162070 4.168413 3.552927 1.089489 2.739091 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769919 3.755750 39 H 3.750590 3.880420 2.126387 3.626152 4.949021 40 H 5.142541 5.073632 3.421957 5.642337 6.450191 41 H 5.617353 5.715878 3.420722 5.387354 7.026750 42 H 5.086881 2.874596 3.923991 6.397663 5.602756 43 H 4.950646 5.457034 7.195035 5.791825 3.496425 44 H 6.496964 4.463366 5.019266 7.290404 7.000798 45 H 6.353400 6.877798 8.607196 6.892664 4.856992 46 H 4.553387 5.128056 6.179782 4.627284 3.701632 47 H 8.295333 8.709905 10.418305 8.638842 6.870416 48 H 7.031995 7.427403 8.542399 6.982384 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729304 4.310805 6.798861 4.487946 4.987985 22 C 6.646707 7.297454 1.365057 7.992973 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798466 1.474481 9.249581 9.165304 25 C 4.861950 4.345267 7.250921 5.529776 5.066682 26 C 9.112487 9.156487 2.509588 10.475906 10.518605 27 C 8.083714 7.567615 2.480818 9.389343 8.941238 28 C 10.302029 10.145725 3.778048 11.659432 11.522395 29 C 9.400966 8.732630 3.759061 10.690183 10.097027 30 C 10.435948 9.960615 4.269541 11.761410 11.335892 31 C 11.783957 11.180479 5.703927 13.095579 12.546957 32 H 2.732619 3.834482 4.309851 3.952146 4.793975 33 H 4.128557 4.489985 3.600770 5.458343 5.742157 34 H 2.888383 4.132014 4.740893 4.163710 5.122269 35 H 4.573340 3.848959 4.086573 5.597085 5.005707 36 H 3.398196 2.998777 5.344250 4.179515 3.846820 37 H 4.559792 4.625169 4.298082 5.519355 5.571653 38 H 4.022768 2.918531 4.926475 5.081352 4.236776 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660742 4.801627 7.060726 4.346290 5.358945 43 H 7.565808 8.337010 2.207954 8.900170 9.581540 44 H 5.748216 4.895787 7.966437 6.310728 5.522876 45 H 9.241573 9.551494 2.739007 10.604813 10.885638 46 H 7.313426 6.601663 2.664370 8.576617 7.966096 47 H 11.237189 11.178219 4.653450 12.602210 12.552818 48 H 9.734345 8.808963 4.626268 10.970950 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043312 8.835298 0.000000 24 C 7.775653 2.538227 9.791866 0.000000 25 C 2.087989 7.680942 5.595091 7.925370 0.000000 26 C 8.844714 3.029946 11.092073 1.398755 9.069912 27 C 7.889181 3.766724 9.742773 1.398227 7.678655 28 C 9.864785 4.410950 12.192867 2.419302 9.875410 29 C 9.015189 4.948611 10.974838 2.418631 8.610349 30 C 9.945650 5.212612 12.144153 2.795255 9.669838 31 C 11.167788 6.623554 13.418103 4.229659 10.739247 32 H 4.940913 4.218814 4.815516 5.690457 6.035509 33 H 3.203847 3.832673 6.120535 4.605616 3.871773 34 H 2.648081 4.578734 5.108107 5.994931 4.136968 35 H 6.393208 4.854217 5.749668 4.886786 6.519109 36 H 6.153592 5.777889 4.341762 6.391557 6.577655 37 H 7.003250 4.628219 5.943321 5.360822 7.591878 38 H 3.702627 5.675486 5.133691 5.598718 3.171080 39 H 4.708119 7.286807 3.369636 7.427935 4.306948 40 H 4.986898 8.486818 2.159289 9.959130 6.266772 41 H 5.781245 9.433180 2.138943 9.846519 5.544533 42 H 1.080659 6.923243 5.139272 8.155098 3.146952 43 H 7.607690 1.079181 9.805853 2.942458 8.489482 44 H 3.132014 8.509073 6.182845 8.500617 1.080530 45 H 9.029513 2.734910 11.337366 2.159060 9.482374 46 H 7.255324 4.024906 8.833421 2.140990 6.933356 47 H 10.735315 5.073703 13.185218 3.402323 10.807192 48 H 9.313656 5.888648 11.124699 3.401640 8.674727 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073755 7.511008 8.384841 33 H 5.709595 4.866068 6.793971 6.099904 6.965687 34 H 7.037276 6.422612 8.245259 7.725847 8.553174 35 H 6.208861 4.685994 7.148632 5.868623 7.006728 36 H 7.673275 6.362478 8.730092 7.598741 8.701653 37 H 6.500611 5.568212 7.600424 6.816589 7.742333 38 H 6.934391 5.214773 7.774889 6.282901 7.495160 39 H 8.815338 7.018246 9.696790 8.090650 9.378236 40 H 11.126212 10.208067 12.358852 11.536312 12.551050 41 H 11.224218 9.494971 12.156483 10.573949 11.864478 42 H 9.154329 8.433528 10.255839 9.616148 10.469732 43 H 2.921027 4.307776 4.254801 5.307918 5.290329 44 H 9.644672 8.103528 10.338593 8.912489 10.006115 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282723 3.277212 0.000000 34 H 9.915833 2.613039 1.778631 0.000000 35 H 8.253183 3.057151 4.231619 4.726586 0.000000 36 H 9.984729 2.502766 4.713977 4.540449 1.774279 37 H 9.057430 2.480724 4.851978 4.875152 1.772862 38 H 8.660185 4.038193 2.586021 3.467531 3.459953 39 H 10.528905 4.291889 4.529121 4.591823 3.529981 40 H 13.912161 4.480254 6.133129 4.639569 6.470644 41 H 13.013096 5.771300 6.598841 6.124999 5.566017 42 H 11.739028 4.899323 3.588774 2.548361 6.825082 43 H 6.630668 5.153878 4.677171 5.364092 5.908642 44 H 10.977093 6.968151 4.766740 5.188991 7.119655 45 H 4.581282 6.841821 5.931485 7.069541 6.667483 46 H 4.598915 5.560689 4.360117 5.905338 3.838134 47 H 2.670946 8.953417 7.691492 9.091750 8.164358 48 H 2.672875 8.037532 6.577094 8.241396 6.090545 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971634 4.804890 0.000000 39 H 3.128702 4.680004 2.435970 0.000000 40 H 4.990804 6.172181 6.056491 4.945695 0.000000 41 H 4.505567 6.271614 4.790543 2.501493 4.290932 42 H 6.420805 7.176783 4.530117 5.371945 4.624080 43 H 6.813187 5.588182 6.670880 8.347802 9.325432 44 H 7.261052 8.340701 3.696198 4.694896 7.081776 45 H 7.979189 6.701681 7.471982 9.321998 11.165790 46 H 5.535938 4.965327 4.288052 5.996051 9.448504 47 H 9.713279 8.508950 8.810429 10.755618 13.263518 48 H 7.846812 7.236347 6.354686 8.060395 11.875623 41 42 43 44 45 41 H 0.000000 42 H 6.240435 0.000000 43 H 10.477867 7.589885 0.000000 44 H 5.812865 4.161989 9.319757 0.000000 45 H 11.661211 9.215426 2.264173 10.139521 0.000000 46 H 8.474607 7.866706 4.773328 7.332948 4.286454 47 H 13.207985 11.078425 4.708022 11.277715 2.455120 48 H 10.516634 10.006847 6.327833 8.855330 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994803936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3495 3320. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000000990 -0.000000632 2 9 0.000000113 -0.000000856 -0.000000234 3 9 -0.000000049 0.000000197 -0.000000091 4 8 -0.000000107 0.000000495 0.000000201 5 7 -0.000000037 -0.000000311 0.000000833 6 7 0.000000093 -0.000000005 -0.000000393 7 7 -0.000000188 0.000000088 0.000001502 8 7 -0.000000332 -0.000000334 0.000001642 9 7 -0.000000202 0.000001000 0.000000068 10 6 -0.000000049 0.000000022 0.000000040 11 6 0.000000049 -0.000000117 -0.000000549 12 6 -0.000000023 -0.000000339 0.000000417 13 6 -0.000000040 -0.000000004 0.000000002 14 6 0.000000063 0.000000315 -0.000000904 15 6 0.000000149 -0.000000319 -0.000000578 16 6 0.000000149 -0.000000342 -0.000000180 17 6 -0.000000019 0.000000520 0.000000141 18 6 0.000000087 -0.000000315 -0.000000447 19 6 0.000000052 -0.000000343 -0.000000131 20 6 -0.000000043 0.000000596 0.000000029 21 6 0.000000064 -0.000000939 0.000001155 22 6 0.000000166 -0.000000796 -0.000000676 23 6 -0.000000024 0.000000144 -0.000000007 24 6 0.000000014 -0.000000020 -0.000000341 25 6 -0.000000013 -0.000000049 0.000001428 26 6 0.000000050 -0.000000253 -0.000000467 27 6 -0.000000057 0.000000484 -0.000000129 28 6 0.000000016 -0.000000010 -0.000000264 29 6 -0.000000167 0.000000758 -0.000000123 30 6 -0.000000118 0.000000490 -0.000000085 31 6 0.000000152 0.000000889 -0.000000139 32 1 0.000000134 -0.000000465 -0.000000665 33 1 -0.000000040 -0.000000483 0.000000443 34 1 0.000000079 -0.000000831 0.000000260 35 1 0.000000024 0.000000649 -0.000000791 36 1 0.000000061 0.000000448 -0.000000932 37 1 0.000000139 0.000000202 -0.000001310 38 1 -0.000000094 0.000000450 0.000000536 39 1 -0.000000135 0.000000854 0.000000176 40 1 0.000000100 -0.000000671 -0.000000228 41 1 -0.000000131 0.000000960 0.000000125 42 1 -0.000000053 -0.000001074 0.000001107 43 1 0.000000190 -0.000001106 -0.000000651 44 1 -0.000000280 0.000000378 0.000001897 45 1 0.000000152 -0.000000637 -0.000000581 46 1 -0.000000050 0.000000666 -0.000000125 47 1 0.000000080 -0.000000158 -0.000000397 48 1 -0.000000127 0.000001161 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000053 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 42 74 76 88 DE= 6.37D-11 DEPred=-1.60D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00134 0.00274 0.00331 0.00462 0.00537 Eigenvalues --- 0.00875 0.00999 0.01204 0.01531 0.01697 Eigenvalues --- 0.01853 0.01930 0.02026 0.02111 0.02125 Eigenvalues --- 0.02173 0.02192 0.02199 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02258 0.02271 0.02295 Eigenvalues --- 0.02304 0.02316 0.02351 0.02378 0.02515 Eigenvalues --- 0.02559 0.02888 0.02946 0.03921 0.04873 Eigenvalues --- 0.04911 0.05058 0.05480 0.05604 0.05683 Eigenvalues --- 0.05849 0.05970 0.06336 0.06546 0.07088 Eigenvalues --- 0.07692 0.08366 0.08465 0.09412 0.12348 Eigenvalues --- 0.14166 0.15110 0.15329 0.15950 0.15994 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16020 Eigenvalues --- 0.16032 0.16083 0.16134 0.16784 0.17154 Eigenvalues --- 0.18034 0.19178 0.20728 0.21984 0.22244 Eigenvalues --- 0.22817 0.23100 0.23199 0.24016 0.24165 Eigenvalues --- 0.24457 0.24739 0.24881 0.25008 0.25102 Eigenvalues --- 0.25408 0.25816 0.26341 0.27084 0.27716 Eigenvalues --- 0.27873 0.28767 0.29547 0.30575 0.31594 Eigenvalues --- 0.32351 0.32723 0.33932 0.34570 0.34642 Eigenvalues --- 0.34771 0.34819 0.34971 0.35142 0.35263 Eigenvalues --- 0.35513 0.35542 0.35573 0.35629 0.35692 Eigenvalues --- 0.35755 0.35803 0.35912 0.36003 0.36202 Eigenvalues --- 0.36571 0.40589 0.42486 0.42587 0.42896 Eigenvalues --- 0.43288 0.44187 0.45155 0.46384 0.46642 Eigenvalues --- 0.47004 0.47116 0.47782 0.48040 0.48143 Eigenvalues --- 0.48903 0.49493 0.50150 0.51057 0.52558 Eigenvalues --- 0.52897 0.53513 0.55228 0.56597 0.61688 Eigenvalues --- 0.63794 0.66719 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.95886419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33638218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.041061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739669 -1.759746 2.566674 2 9 0 -3.543455 -1.055007 1.754649 3 9 0 -7.013397 -1.082258 -1.381428 4 8 0 -0.862322 0.244485 -1.287198 5 7 0 -2.099029 2.037835 0.691489 6 7 0 1.536900 -1.035405 0.247059 7 7 0 -1.809528 2.731385 -0.433502 8 7 0 -3.459879 3.749801 0.707956 9 7 0 8.612165 1.017429 -1.643678 10 6 0 -1.548989 -0.227371 -0.153774 11 6 0 -0.892898 -1.582420 0.254284 12 6 0 -1.400890 0.801091 0.990629 13 6 0 -3.031315 -0.457725 -0.478487 14 6 0 -0.803453 -2.536944 -0.940191 15 6 0 0.470513 -1.411101 0.874480 16 6 0 -3.957857 -0.859279 0.478594 17 6 0 -3.517281 -0.278524 -1.772414 18 6 0 2.641101 -0.992000 1.073314 19 6 0 -5.295855 -1.076201 0.211062 20 6 0 -4.853203 -0.484080 -2.093828 21 6 0 -3.086853 2.660093 1.352002 22 6 0 2.395876 -1.350553 2.367410 23 6 0 -5.720532 -0.879301 -1.091561 24 6 0 3.935184 -0.570502 0.506052 25 6 0 -2.652976 3.745244 -0.378287 26 6 0 5.119445 -0.637661 1.247355 27 6 0 3.985949 -0.089350 -0.805799 28 6 0 6.322559 -0.229885 0.699553 29 6 0 5.185179 0.320058 -1.363223 30 6 0 6.361196 0.252942 -0.611915 31 6 0 7.606794 0.676019 -1.183762 32 1 0 -1.543582 -2.021488 1.015040 33 1 0 -0.341154 1.025310 1.121062 34 1 0 -1.805800 0.414228 1.924132 35 1 0 -0.140031 -2.123289 -1.698970 36 1 0 -1.788616 -2.697632 -1.382171 37 1 0 -0.408851 -3.503377 -0.619093 38 1 0 -1.035522 1.201922 -1.363719 39 1 0 -2.814108 0.022694 -2.538473 40 1 0 -5.978581 -1.386714 0.991339 41 1 0 -5.223727 -0.343247 -3.101761 42 1 0 -3.491644 2.291160 2.283589 43 1 0 3.081617 -1.391267 3.199718 44 1 0 -2.680954 4.504536 -1.146556 45 1 0 5.108613 -1.019409 2.261925 46 1 0 3.068347 -0.041273 -1.378715 47 1 0 7.236050 -0.286117 1.280137 48 1 0 5.216724 0.693714 -2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416016 0.000000 3 F 8.726771 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098642 3.575241 6.179238 2.942915 0.000000 6 N 2.557510 5.299360 8.704122 3.122232 4.781454 7 N 5.972413 4.704389 6.520943 2.794757 1.352932 8 N 7.172597 4.918203 6.351520 4.797413 2.187009 9 N 9.349650 12.790728 15.768185 9.512646 11.010173 10 C 3.871300 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355015 2.390540 3.840852 12 C 3.691043 2.935883 6.377609 2.405901 1.451351 13 C 5.018824 2.367685 4.130656 2.419016 2.909608 14 C 3.909395 4.118970 6.393293 2.803610 5.026878 15 C 1.748576 4.124735 7.823437 3.031545 4.304787 16 C 5.218973 1.355860 3.584093 3.730771 3.448745 17 C 6.256464 3.611619 3.608557 2.749142 3.667121 18 C 2.536731 6.222293 9.962090 4.401692 5.638664 19 C 6.514883 2.335384 2.342224 4.862634 4.488623 20 C 7.391064 4.105141 2.351971 4.136253 4.658705 21 C 5.970987 3.764649 6.074091 4.212965 1.341372 22 C 1.717605 5.978167 10.132137 5.149385 5.873164 23 C 7.476100 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597616 11.121865 5.186137 6.576437 25 C 7.105474 5.327736 6.582122 4.035824 2.089622 26 C 4.709789 8.687771 12.422320 6.556194 7.718396 27 C 4.970124 8.011262 11.059061 4.883536 6.617684 28 C 6.082374 9.956520 13.524228 7.469587 8.721568 29 C 6.287466 9.370218 12.278928 6.048452 7.760946 30 C 6.764311 10.267106 13.463085 7.255019 8.744147 31 C 8.194884 11.660136 14.726867 8.480735 9.978683 32 H 2.772961 2.341068 6.045171 3.301371 4.109904 33 H 3.318812 3.870902 7.431226 2.584767 2.073611 34 H 3.408583 2.281846 6.347067 3.351358 2.059489 35 H 4.370556 4.965079 6.959004 2.509505 5.183331 36 H 4.781761 3.951876 5.468799 3.085951 5.178907 37 H 3.808997 4.631945 7.075521 3.833858 5.939643 38 H 5.231709 4.594309 6.399436 0.975981 2.460422 39 H 6.470623 4.486010 4.493740 2.329023 3.873601 40 H 6.910551 2.573424 2.606446 5.833408 5.183472 41 H 8.348636 5.187932 2.590097 4.760244 5.460956 42 H 5.864639 3.388110 6.100413 4.883926 2.130337 43 H 2.453821 6.789173 11.090161 6.193767 6.699928 44 H 8.045494 6.330041 7.073718 4.634138 3.130760 45 H 4.441694 8.667000 12.657847 7.060154 7.985181 46 H 4.893055 7.386579 10.135345 3.942106 5.942239 47 H 6.784520 10.817304 14.517730 8.512131 9.637995 48 H 7.108815 9.843572 12.398690 6.192844 8.047502 6 7 8 9 10 6 N 0.000000 7 N 5.084334 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605813 10.630797 12.598821 0.000000 10 C 3.215011 2.983348 4.495773 10.344970 0.000000 11 C 2.490622 4.463426 5.935300 10.035323 1.559847 12 C 3.543476 2.433345 3.607523 10.356044 1.545744 13 C 4.661408 3.415437 4.392560 11.794252 1.534859 14 C 3.023481 5.387412 7.021121 10.088723 2.551157 15 C 1.293053 4.906077 6.489270 8.861455 2.556738 16 C 5.502453 4.282535 4.641573 12.885323 2.569405 17 C 5.495079 3.710615 4.731060 12.199161 2.548880 18 C 1.379797 5.995181 7.735640 6.861010 4.432523 19 C 6.832972 5.202659 5.187293 14.186486 3.859096 20 C 6.827674 4.728622 5.264703 13.556302 3.840253 21 C 6.021353 2.196512 1.319623 12.187677 3.601366 22 C 2.309339 6.495594 7.940860 7.767781 4.814548 23 C 7.381503 5.363399 5.456867 14.468194 4.325070 24 C 2.456619 6.692304 8.566956 5.386745 5.534371 25 C 6.387544 1.319986 1.353158 11.659571 4.129269 26 C 3.740778 7.885837 9.651196 4.826644 6.826384 27 C 2.828670 6.456214 8.512983 4.829997 5.574920 28 C 4.874027 8.728331 10.560968 3.505542 7.917666 29 C 4.211915 7.456863 9.528376 3.508449 6.863780 30 C 5.066706 8.540213 10.508263 2.591493 7.937987 31 C 6.466826 9.667189 11.640360 1.157089 9.257719 32 H 3.324383 4.975822 6.088864 10.928998 2.141264 33 H 2.921903 2.735595 4.161724 9.370474 2.157146 34 H 4.010941 3.305702 3.916772 11.028468 2.189815 35 H 2.789735 5.287390 7.162951 9.298823 2.822641 36 H 4.059120 5.511319 6.980769 11.047458 2.769219 37 H 3.259916 6.392855 7.979876 10.142297 3.499807 38 H 3.770623 1.950294 4.081793 9.653512 1.941777 39 H 5.273522 3.574506 4.984741 11.504342 2.711061 40 H 7.560412 6.030748 5.727822 15.020423 4.719814 41 H 7.576263 5.313166 5.863288 13.978890 4.712511 42 H 6.363941 3.225817 2.147385 12.788589 4.007199 43 H 3.351265 7.356618 8.685080 7.736102 5.834644 44 H 7.100943 2.100451 2.148387 11.829690 4.965673 45 H 4.100863 8.318320 9.928708 5.628261 7.126471 46 H 2.444743 5.689879 7.832252 5.650219 4.780681 47 H 5.840290 9.688361 11.446349 3.484484 8.901486 48 H 4.840822 7.570339 9.703604 3.489456 7.181945 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902240 3.082157 0.000000 15 C 1.507609 2.899903 3.873274 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844187 4.480145 17 C 3.563010 3.644049 1.393744 3.627385 4.918464 18 C 3.675399 4.422636 5.905070 4.278552 2.219602 19 C 4.432173 4.393484 2.446658 4.862184 5.814059 20 C 4.733286 4.804582 2.435015 4.684613 6.165402 21 C 4.900749 2.535537 3.615877 6.121867 5.427477 22 C 3.916006 4.576083 6.192793 4.752206 2.437116 23 C 5.060802 5.081195 2.790246 5.191181 6.517451 24 C 4.939407 5.530802 7.036629 5.330403 3.584172 25 C 5.646417 3.479897 4.221152 6.572850 6.157394 26 C 6.166607 6.682118 8.333415 6.593433 4.727560 27 C 5.211160 5.747876 7.034546 5.380256 4.114445 28 C 7.354620 7.797391 9.430517 7.667551 5.972630 29 C 6.571056 7.010587 8.300511 6.648694 5.498391 30 C 7.532645 7.944722 9.420304 7.695676 6.299092 31 C 8.911414 9.267254 10.721575 9.006371 7.714852 32 H 1.093124 2.826289 2.624754 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141514 2.579866 34 H 2.758330 1.088596 2.834567 4.233020 3.100838 35 H 2.162071 4.168419 3.552916 1.089489 2.739091 36 H 2.173475 4.245183 2.716272 1.091656 3.442572 37 H 2.164986 4.701467 4.021578 1.092157 2.716920 38 H 3.223482 2.416013 2.742490 3.769927 3.755738 39 H 3.750591 3.880419 2.126387 3.626153 4.949016 40 H 5.142540 5.073633 3.421957 5.642321 6.450199 41 H 5.617354 5.715877 3.420722 5.387347 7.026747 42 H 5.086864 2.874596 3.923944 6.397633 5.602769 43 H 4.950645 5.457048 7.195042 5.791821 3.496425 44 H 6.496963 4.463365 5.019273 7.290407 7.000792 45 H 6.353404 6.877794 8.607194 6.892677 4.856995 46 H 4.553382 5.128104 6.179783 4.627258 3.701629 47 H 8.295334 8.709912 10.418301 8.638848 6.870417 48 H 7.031990 7.427447 8.542397 6.982361 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627033 6.821502 0.000000 19 C 1.381618 2.780970 7.984100 0.000000 20 C 2.749505 1.389334 8.151894 2.420551 0.000000 21 C 3.729272 4.310767 6.798891 4.487909 4.987942 22 C 6.646722 7.297454 1.365057 7.992987 8.555851 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798455 1.474481 9.249585 9.165293 25 C 4.861953 4.345264 7.250923 5.529781 5.066682 26 C 9.112493 9.156475 2.509589 10.475911 10.518594 27 C 8.083719 7.567602 2.480818 9.389344 8.941222 28 C 10.302035 10.145711 3.778048 11.659435 11.522381 29 C 9.400971 8.732615 3.759061 10.690183 10.097007 30 C 10.435953 9.960599 4.269541 11.761410 11.335874 31 C 11.783961 11.180462 5.703927 13.095579 12.546936 32 H 2.732623 3.834490 4.309851 3.952152 4.793984 33 H 4.128557 4.489985 3.600788 5.458343 5.742157 34 H 2.888382 4.132012 4.740918 4.163709 5.122268 35 H 4.573326 3.848945 4.086572 5.597066 5.005688 36 H 3.398176 2.998776 5.344248 4.179493 3.846812 37 H 4.559783 4.625167 4.298077 5.519344 5.571648 38 H 4.022774 2.918541 4.926458 5.081360 4.236786 39 H 3.344957 1.082604 6.620719 3.863494 2.147659 40 H 2.150446 3.863213 8.629105 1.082296 3.405801 41 H 3.832448 2.164096 8.927915 3.393704 1.083075 42 H 3.660687 4.801572 7.060770 4.346224 5.358879 43 H 7.565826 8.337011 2.207954 8.900189 9.581544 44 H 5.748226 4.895794 7.966430 6.310742 5.522887 45 H 9.241580 9.551485 2.739008 10.604821 10.885631 46 H 7.313432 6.601651 2.664370 8.576617 7.966080 47 H 11.237194 11.178205 4.653450 12.602214 12.552803 48 H 9.734349 8.808946 4.626268 10.970947 10.142616 21 22 23 24 25 21 C 0.000000 22 C 6.868526 0.000000 23 C 5.043270 8.835307 0.000000 24 C 7.775691 2.538228 9.791862 0.000000 25 C 2.087989 7.680945 5.595094 7.925375 0.000000 26 C 8.844742 3.029945 11.092071 1.398755 9.069901 27 C 7.889237 3.766726 9.742765 1.398227 7.678685 28 C 9.864821 4.410950 12.192861 2.419302 9.875405 29 C 9.015250 4.948613 10.974826 2.418631 8.610382 30 C 9.945702 5.212613 12.144142 2.795255 9.669853 31 C 11.167844 6.623555 13.418091 4.229659 10.739266 32 H 4.940894 4.218814 4.815524 5.690457 6.035504 33 H 3.203858 3.832681 6.120535 4.605640 3.871770 34 H 2.648083 4.578758 5.108106 5.994959 4.136968 35 H 6.393195 4.854214 5.749648 4.886782 6.519109 36 H 6.153564 5.777886 4.341744 6.391553 6.577656 37 H 7.003233 4.628212 5.943312 5.360815 7.591876 38 H 3.702616 5.675469 5.133700 5.598701 3.171076 39 H 4.708085 7.286799 3.369637 7.427918 4.306942 40 H 4.986865 8.486838 2.159289 9.959138 6.266779 41 H 5.781202 9.433179 2.138943 9.846502 5.544532 42 H 1.080659 6.923293 5.139202 8.155153 3.146952 43 H 7.607732 1.079181 9.805866 2.942459 8.489489 44 H 3.132014 8.509067 6.182860 8.500612 1.080530 45 H 9.029527 2.734909 11.337367 2.159061 9.482347 46 H 7.255390 4.024908 8.833411 2.140989 6.933405 47 H 10.735345 5.073703 13.185213 3.402323 10.807177 48 H 9.313727 5.888650 11.124684 3.401640 8.674777 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073756 7.511005 8.384840 33 H 5.709604 4.866116 6.793987 6.099952 6.965721 34 H 7.037295 6.422653 8.245283 7.725889 8.553208 35 H 6.208866 4.685977 7.148633 5.868606 7.006720 36 H 7.673279 6.362464 8.730093 7.598726 8.701645 37 H 6.500616 5.568187 7.600425 6.816565 7.742320 38 H 6.934364 5.214771 7.774865 6.282898 7.495146 39 H 8.815318 7.018226 9.696767 8.090627 9.378212 40 H 11.126222 10.208072 12.358861 11.536316 12.551056 41 H 11.224202 9.494948 12.156462 10.573922 11.864452 42 H 9.154378 8.433596 10.255897 9.616223 10.469801 43 H 2.921025 4.307780 4.254802 5.307922 5.290332 44 H 9.644648 8.103548 10.338573 8.912511 10.006117 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282760 3.277202 0.000000 34 H 9.915869 2.613029 1.778631 0.000000 35 H 8.253173 3.057151 4.231632 4.726589 0.000000 36 H 9.984720 2.502766 4.713982 4.540441 1.774279 37 H 9.057415 2.480726 4.851982 4.875150 1.772862 38 H 8.660173 4.038192 2.586016 3.467529 3.459961 39 H 10.528879 4.291897 4.529121 4.591822 3.529972 40 H 13.912166 4.480259 6.133129 4.639569 6.470624 41 H 13.013067 5.771310 6.598841 6.124998 5.565999 42 H 11.739103 4.899295 3.588792 2.548363 6.825061 43 H 6.630671 5.153878 4.677180 5.364119 5.908639 44 H 10.977099 6.968149 4.766735 5.188992 7.119657 45 H 4.581282 6.841826 5.931476 7.069549 6.667496 46 H 4.598915 5.560684 4.360182 5.905386 3.838104 47 H 2.670947 8.953419 7.691500 9.091768 8.164364 48 H 2.672875 8.037528 6.577153 8.241444 6.090520 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971651 4.804896 0.000000 39 H 3.128713 4.680006 2.435979 0.000000 40 H 4.990778 6.172167 6.056498 4.945695 0.000000 41 H 4.505564 6.271610 4.790553 2.501493 4.290932 42 H 6.420759 7.176756 4.530103 5.371897 4.624016 43 H 6.813183 5.588174 6.670863 8.347796 9.325456 44 H 7.261061 8.340704 3.696196 4.694898 7.081791 45 H 7.979201 6.701699 7.471948 9.321980 11.165804 46 H 5.535915 4.965289 4.288065 5.996033 9.448507 47 H 9.713284 8.508956 8.810400 10.755595 13.263528 48 H 7.846791 7.236314 6.354694 8.060371 11.875624 41 42 43 44 45 41 H 0.000000 42 H 6.240370 0.000000 43 H 10.477868 7.589948 0.000000 44 H 5.812876 4.161989 9.319753 0.000000 45 H 11.661200 9.215463 2.264166 10.139480 0.000000 46 H 8.474584 7.866778 4.773333 7.332990 4.286455 47 H 13.207965 11.078478 4.708021 11.277684 2.455119 48 H 10.516603 10.006929 6.327838 8.855372 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993834414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1670 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2629 2176. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000000978 -0.000000768 2 9 0.000000095 -0.000000826 -0.000000252 3 9 -0.000000108 0.000000211 -0.000000086 4 8 -0.000000092 0.000000469 0.000000189 5 7 -0.000000212 -0.000000076 0.000000776 6 7 0.000000115 -0.000000156 -0.000000353 7 7 -0.000000247 -0.000000081 0.000001148 8 7 -0.000000073 -0.000000289 0.000001762 9 7 -0.000000201 0.000001023 0.000000118 10 6 0.000000016 -0.000000132 0.000000133 11 6 0.000000077 -0.000000078 -0.000000711 12 6 0.000000001 -0.000000396 0.000000342 13 6 -0.000000045 0.000000093 -0.000000047 14 6 0.000000052 0.000000342 -0.000000920 15 6 0.000000021 -0.000000240 -0.000000488 16 6 0.000000167 -0.000000425 -0.000000040 17 6 0.000000003 0.000000554 0.000000173 18 6 0.000000044 -0.000000298 -0.000000425 19 6 -0.000000081 -0.000000314 -0.000000240 20 6 -0.000000175 0.000000553 0.000000057 21 6 0.000000134 -0.000000889 0.000001275 22 6 0.000000231 -0.000000747 -0.000000568 23 6 0.000000145 0.000000155 -0.000000010 24 6 0.000000084 -0.000000091 -0.000000366 25 6 -0.000000117 -0.000000137 0.000001565 26 6 0.000000078 -0.000000188 -0.000000530 27 6 -0.000000065 0.000000463 -0.000000080 28 6 -0.000000024 0.000000064 -0.000000465 29 6 0.000000058 0.000000763 -0.000000001 30 6 -0.000000072 0.000000499 -0.000000055 31 6 0.000000031 0.000000837 -0.000000153 32 1 0.000000117 -0.000000557 -0.000000671 33 1 -0.000000023 -0.000000421 0.000000463 34 1 0.000000040 -0.000000866 0.000000296 35 1 0.000000025 0.000000663 -0.000000763 36 1 0.000000047 0.000000428 -0.000000946 37 1 0.000000161 0.000000199 -0.000001324 38 1 -0.000000090 0.000000485 0.000000542 39 1 -0.000000112 0.000000838 0.000000159 40 1 0.000000131 -0.000000664 -0.000000246 41 1 -0.000000115 0.000000957 0.000000160 42 1 -0.000000064 -0.000001011 0.000001122 43 1 0.000000190 -0.000001078 -0.000000661 44 1 -0.000000299 0.000000330 0.000001897 45 1 0.000000120 -0.000000679 -0.000000559 46 1 -0.000000110 0.000000675 -0.000000125 47 1 0.000000055 -0.000000154 -0.000000422 48 1 -0.000000125 0.000001166 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000057 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 42 74 76 89 DE= -1.77D-11 DEPred=-2.04D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00132 0.00313 0.00330 0.00470 0.00570 Eigenvalues --- 0.00869 0.01004 0.01183 0.01531 0.01695 Eigenvalues --- 0.01853 0.01947 0.02025 0.02110 0.02125 Eigenvalues --- 0.02173 0.02192 0.02199 0.02215 0.02230 Eigenvalues --- 0.02235 0.02237 0.02259 0.02271 0.02295 Eigenvalues --- 0.02304 0.02316 0.02350 0.02374 0.02512 Eigenvalues --- 0.02560 0.02893 0.02963 0.03919 0.04873 Eigenvalues --- 0.04997 0.05023 0.05480 0.05605 0.05690 Eigenvalues --- 0.05852 0.05920 0.06382 0.06558 0.07112 Eigenvalues --- 0.07755 0.08367 0.08447 0.09418 0.12354 Eigenvalues --- 0.14217 0.15075 0.15384 0.15957 0.15994 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16019 Eigenvalues --- 0.16034 0.16095 0.16134 0.16815 0.17134 Eigenvalues --- 0.18000 0.19228 0.20570 0.21992 0.22215 Eigenvalues --- 0.22813 0.23053 0.23233 0.24061 0.24153 Eigenvalues --- 0.24452 0.24753 0.24884 0.25014 0.25112 Eigenvalues --- 0.25365 0.25813 0.26306 0.27065 0.27773 Eigenvalues --- 0.27911 0.28728 0.29495 0.30500 0.31614 Eigenvalues --- 0.32350 0.32724 0.33931 0.34568 0.34645 Eigenvalues --- 0.34775 0.34820 0.34981 0.35168 0.35266 Eigenvalues --- 0.35514 0.35543 0.35584 0.35628 0.35696 Eigenvalues --- 0.35760 0.35794 0.35904 0.36014 0.36198 Eigenvalues --- 0.36490 0.40644 0.42476 0.42540 0.42857 Eigenvalues --- 0.43255 0.44182 0.45125 0.46376 0.46672 Eigenvalues --- 0.47000 0.47143 0.47792 0.48141 0.48218 Eigenvalues --- 0.48971 0.49525 0.50245 0.51015 0.52492 Eigenvalues --- 0.52849 0.53516 0.55215 0.56589 0.61546 Eigenvalues --- 0.63849 0.66671 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.38124561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32342799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87220 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.057230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759749 2.566666 2 9 0 -3.543446 -1.055004 1.754653 3 9 0 -7.013409 -1.082255 -1.381401 4 8 0 -0.862331 0.244473 -1.287216 5 7 0 -2.099020 2.037833 0.691474 6 7 0 1.536899 -1.035413 0.247053 7 7 0 -1.809546 2.731367 -0.433533 8 7 0 -3.459839 3.749822 0.707973 9 7 0 8.612166 1.017450 -1.643650 10 6 0 -1.548991 -0.227378 -0.153786 11 6 0 -0.892900 -1.582428 0.254270 12 6 0 -1.400882 0.801088 0.990612 13 6 0 -3.031320 -0.457730 -0.478489 14 6 0 -0.803451 -2.536948 -0.940208 15 6 0 0.470510 -1.411109 0.874470 16 6 0 -3.957856 -0.859279 0.478600 17 6 0 -3.517294 -0.278533 -1.772414 18 6 0 2.641097 -0.992004 1.073312 19 6 0 -5.295857 -1.076198 0.211078 20 6 0 -4.853219 -0.484087 -2.093818 21 6 0 -3.086809 2.660115 1.352017 22 6 0 2.395867 -1.350553 2.367409 23 6 0 -5.720542 -0.879301 -1.091543 24 6 0 3.935180 -0.570503 0.506056 25 6 0 -2.652976 3.745240 -0.378299 26 6 0 5.119441 -0.637667 1.247360 27 6 0 3.985949 -0.089341 -0.805792 28 6 0 6.322555 -0.229886 0.699564 29 6 0 5.185180 0.320071 -1.363210 30 6 0 6.361195 0.252951 -0.611899 31 6 0 7.606795 0.676034 -1.183740 32 1 0 -1.543584 -2.021499 1.015024 33 1 0 -0.341145 1.025304 1.121036 34 1 0 -1.805786 0.414228 1.924119 35 1 0 -0.140027 -2.123291 -1.698984 36 1 0 -1.788613 -2.697635 -1.382191 37 1 0 -0.408849 -3.503382 -0.619111 38 1 0 -1.035539 1.201908 -1.363745 39 1 0 -2.814125 0.022680 -2.538479 40 1 0 -5.978578 -1.386707 0.991360 41 1 0 -5.223749 -0.343256 -3.101749 42 1 0 -3.491574 2.291198 2.283623 43 1 0 3.081603 -1.391262 3.199719 44 1 0 -2.680968 4.504524 -1.146575 45 1 0 5.108606 -1.019423 2.261927 46 1 0 3.068348 -0.041261 -1.378710 47 1 0 7.236044 -0.286122 1.280151 48 1 0 5.216727 0.693735 -2.380204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098634 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122242 4.781449 7 N 5.972417 4.704377 6.520917 2.794751 1.352932 8 N 7.172580 4.918220 6.351560 4.797427 2.187009 9 N 9.349650 12.790717 15.768200 9.512656 11.010154 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390539 3.840854 12 C 3.691036 2.935884 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118981 6.393306 2.803602 5.026878 15 C 1.748576 4.124727 7.823435 3.031551 4.304784 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222280 9.962091 4.401701 5.638654 19 C 6.514867 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105141 2.351971 4.136254 4.658706 21 C 5.970966 3.764670 6.074134 4.212978 1.341372 22 C 1.717605 5.978148 10.132129 5.149392 5.873153 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597604 11.121870 5.186147 6.576426 25 C 7.105469 5.327735 6.582120 4.035828 2.089622 26 C 4.709789 8.687757 12.422322 6.556206 7.718386 27 C 4.970124 8.011253 11.059072 4.883545 6.617667 28 C 6.082373 9.956506 13.524233 7.469598 8.721556 29 C 6.287466 9.370209 12.278943 6.048461 7.760928 30 C 6.764311 10.267095 13.463096 7.255029 8.744131 31 C 8.194884 11.660125 14.726881 8.480745 9.978665 32 H 2.772961 2.341070 6.045165 3.301370 4.109911 33 H 3.318810 3.870902 7.431226 2.584765 2.073611 34 H 3.408568 2.281847 6.347068 3.351357 2.059488 35 H 4.370558 4.965088 6.959023 2.509498 5.183328 36 H 4.781764 3.951894 5.468816 3.085939 5.178909 37 H 3.809003 4.631955 7.075532 3.833852 5.939644 38 H 5.231718 4.594307 6.399426 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760244 5.460958 42 H 5.864608 3.388152 6.100485 4.883943 2.130337 43 H 2.453821 6.789150 11.090150 6.193774 6.699914 44 H 8.045494 6.330035 7.073704 4.634141 3.130760 45 H 4.441693 8.666983 12.657845 7.060165 7.985174 46 H 4.893054 7.386573 10.135359 3.942112 5.942221 47 H 6.784520 10.817289 14.517734 8.512143 9.637984 48 H 7.108814 9.843565 12.398709 6.192851 8.047482 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933853 2.250279 0.000000 9 N 7.605814 10.630804 12.598782 0.000000 10 C 3.215013 2.983340 4.495786 10.344970 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559847 12 C 3.543469 2.433346 3.607524 10.356027 1.545744 13 C 4.661411 3.415419 4.392587 11.794258 1.534859 14 C 3.023481 5.387401 7.021138 10.088728 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556739 16 C 5.502452 4.282518 4.641600 12.885322 2.569405 17 C 5.495087 3.710593 4.731095 12.199178 2.548880 18 C 1.379797 5.995189 7.735620 6.861010 4.432523 19 C 6.832972 5.202637 5.187325 14.186490 3.859096 20 C 6.827682 4.728597 5.264744 13.556322 3.840253 21 C 6.021341 2.196512 1.319623 12.187633 3.601381 22 C 2.309339 6.495601 7.940834 7.767780 4.814545 23 C 7.381508 5.363374 5.456906 14.468207 4.325070 24 C 2.456619 6.692313 8.566931 5.386746 5.534371 25 C 6.387547 1.319986 1.353158 11.659562 4.129272 26 C 3.740778 7.885851 9.651168 4.826644 6.826385 27 C 2.828671 6.456217 8.512956 4.829998 5.574920 28 C 4.874027 8.728344 10.560937 3.505542 7.917667 29 C 4.211916 7.456866 9.528345 3.508449 6.863780 30 C 5.066707 8.540221 10.508230 2.591493 7.937987 31 C 6.466827 9.667196 11.640324 1.157089 9.257720 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921891 2.735605 4.161716 9.370450 2.157146 34 H 4.010929 3.305702 3.916771 11.028444 2.189815 35 H 2.789735 5.287377 7.162964 9.298828 2.822641 36 H 4.059120 5.511302 6.980795 11.047463 2.769218 37 H 3.259915 6.392846 7.979891 10.142304 3.499807 38 H 3.770638 1.950289 4.081803 9.653527 1.941776 39 H 5.273534 3.574487 4.984775 11.504365 2.711061 40 H 7.560410 6.030727 5.727852 15.020422 4.719814 41 H 7.576273 5.313140 5.863331 13.978917 4.712511 42 H 6.363922 3.225817 2.147385 12.788527 4.007221 43 H 3.351265 7.356625 8.685045 7.736100 5.834640 44 H 7.100951 2.100451 2.148387 11.829694 4.965673 45 H 4.100861 8.318339 9.928682 5.628261 7.126472 46 H 2.444745 5.689875 7.832228 5.650219 4.780680 47 H 5.840290 9.688377 11.446316 3.484483 8.901487 48 H 4.840823 7.570337 9.703572 3.489456 7.181945 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844198 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422625 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814055 20 C 4.733286 4.804583 2.435015 4.684621 6.165403 21 C 4.900761 2.535537 3.615908 6.121885 5.427470 22 C 3.916007 4.576071 6.192788 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191192 6.517449 24 C 4.939407 5.530788 7.036631 5.330405 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157396 26 C 6.166607 6.682106 8.333416 6.593434 4.727559 27 C 5.211161 5.747859 7.034550 5.380260 4.114446 28 C 7.354620 7.797377 9.430519 7.667552 5.972630 29 C 6.571058 7.010569 8.300517 6.648699 5.498392 30 C 7.532646 7.944705 9.420308 7.695680 6.299093 31 C 8.911415 9.267237 10.721580 9.006375 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233023 3.100828 35 H 2.162070 4.168413 3.552925 1.089489 2.739091 36 H 2.173475 4.245185 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416016 2.742484 3.769919 3.755748 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142542 5.073632 3.421957 5.642335 6.450193 41 H 5.617354 5.715878 3.420722 5.387353 7.026749 42 H 5.086881 2.874596 3.923991 6.397662 5.602758 43 H 4.950646 5.457034 7.195035 5.791825 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000797 45 H 6.353403 6.877785 8.607193 6.892675 4.856994 46 H 4.553384 5.128085 6.179789 4.627264 3.701630 47 H 8.295334 8.709900 10.418302 8.638848 6.870417 48 H 7.031992 7.427428 8.542404 6.982367 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729305 4.310804 6.798864 4.487947 4.987984 22 C 6.646710 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798464 1.474481 9.249583 9.165303 25 C 4.861953 4.345267 7.250921 5.529779 5.066684 26 C 9.112487 9.156484 2.509589 10.475906 10.518602 27 C 8.083719 7.567616 2.480818 9.389347 8.941237 28 C 10.302030 10.145722 3.778048 11.659432 11.522392 29 C 9.400971 8.732630 3.759061 10.690187 10.097025 30 C 10.435951 9.960614 4.269541 11.761411 11.335890 31 C 11.783960 11.180478 5.703927 13.095581 12.546954 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600774 5.458343 5.742157 34 H 2.888383 4.132013 4.740899 4.163710 5.122269 35 H 4.573338 3.848955 4.086573 5.597081 5.005703 36 H 3.398193 2.998778 5.344250 4.179512 3.846819 37 H 4.559792 4.625169 4.298079 5.519355 5.571653 38 H 4.022769 2.918531 4.926474 5.081353 4.236776 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660742 4.801626 7.060731 4.346290 5.358943 43 H 7.565811 8.337009 2.207954 8.900173 9.581540 44 H 5.748219 4.895789 7.966436 6.310731 5.522878 45 H 9.241571 9.551491 2.739007 10.604813 10.885635 46 H 7.313433 6.601665 2.664370 8.576622 7.966097 47 H 11.237188 11.178215 4.653450 12.602210 12.552814 48 H 9.734352 8.808964 4.626268 10.970954 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043313 8.835299 0.000000 24 C 7.775660 2.538227 9.791866 0.000000 25 C 2.087989 7.680939 5.595093 7.925372 0.000000 26 C 8.844708 3.029945 11.092072 1.398755 9.069901 27 C 7.889205 3.766725 9.742774 1.398227 7.678677 28 C 9.864782 4.410950 12.192866 2.419302 9.875402 29 C 9.015213 4.948613 10.974838 2.418631 8.610373 30 C 9.945662 5.212613 12.144152 2.795255 9.669847 31 C 11.167802 6.623555 13.418102 4.229659 10.739257 32 H 4.940913 4.218814 4.815518 5.690457 6.035510 33 H 3.203846 3.832672 6.120535 4.605623 3.871772 34 H 2.648081 4.578738 5.108106 5.994939 4.136968 35 H 6.393207 4.854218 5.749664 4.886784 6.519108 36 H 6.153592 5.777889 4.341760 6.391555 6.577657 37 H 7.003250 4.628219 5.943321 5.360818 7.591878 38 H 3.702626 5.675483 5.133691 5.598718 3.171080 39 H 4.708118 7.286804 3.369636 7.427933 4.306948 40 H 4.986900 8.486822 2.159289 9.959132 6.266776 41 H 5.781244 9.433180 2.138943 9.846516 5.544534 42 H 1.080659 6.923246 5.139271 8.155106 3.146952 43 H 7.607691 1.079181 9.805855 2.942458 8.489480 44 H 3.132014 8.509069 6.182849 8.500619 1.080530 45 H 9.029494 2.734909 11.337365 2.159061 9.482350 46 H 7.255361 4.024907 8.833423 2.140990 6.933395 47 H 10.735305 5.073703 13.185216 3.402323 10.807176 48 H 9.313691 5.888649 11.124700 3.401640 8.674764 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073756 7.511006 8.384840 33 H 5.709590 4.866091 6.793970 6.099926 6.965699 34 H 7.037275 6.422631 8.245261 7.725866 8.553185 35 H 6.208866 4.685981 7.148635 5.868611 7.006723 36 H 7.673279 6.362468 8.730094 7.598731 8.701649 37 H 6.500617 5.568193 7.600427 6.816571 7.742325 38 H 6.934384 5.214784 7.774884 6.282912 7.495163 39 H 8.815333 7.018245 9.696785 8.090648 9.378233 40 H 11.126213 10.208071 12.358853 11.536316 12.551053 41 H 11.224215 9.494968 12.156478 10.573946 11.864474 42 H 9.154325 8.433552 10.255839 9.616174 10.469745 43 H 2.921026 4.307779 4.254801 5.307920 5.290330 44 H 9.644659 8.103550 10.338583 8.912512 10.006122 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282736 3.277211 0.000000 34 H 9.915846 2.613038 1.778631 0.000000 35 H 8.253178 3.057151 4.231621 4.726587 0.000000 36 H 9.984724 2.502766 4.713978 4.540449 1.774279 37 H 9.057421 2.480725 4.851978 4.875153 1.772862 38 H 8.660189 4.038193 2.586022 3.467531 3.459953 39 H 10.528901 4.291890 4.529121 4.591823 3.529978 40 H 13.912164 4.480256 6.133129 4.639569 6.470640 41 H 13.013092 5.771302 6.598841 6.124998 5.566013 42 H 11.739044 4.899323 3.588774 2.548361 6.825081 43 H 6.630670 5.153878 4.677170 5.364095 5.908643 44 H 10.977103 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841824 5.931469 7.069532 6.667495 46 H 4.598915 5.560686 4.360153 5.905364 3.838111 47 H 2.670947 8.953419 7.691485 9.091747 8.164365 48 H 2.672875 8.037529 6.577124 8.241420 6.090527 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804890 0.000000 39 H 3.128705 4.680004 2.435970 0.000000 40 H 4.990800 6.172180 6.056491 4.945695 0.000000 41 H 4.505567 6.271614 4.790542 2.501493 4.290932 42 H 6.420804 7.176783 4.530116 5.371943 4.624080 43 H 6.813187 5.588182 6.670877 8.347800 9.325436 44 H 7.261055 8.340702 3.696198 4.694896 7.081780 45 H 7.979200 6.701697 7.471969 9.321993 11.165791 46 H 5.535920 4.965297 4.288074 5.996053 9.448510 47 H 9.713285 8.508957 8.810420 10.755612 13.263519 48 H 7.846797 7.236322 6.354704 8.060395 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240433 0.000000 43 H 10.477867 7.589888 0.000000 44 H 5.812866 4.161989 9.319753 0.000000 45 H 11.661208 9.215410 2.264168 10.139495 0.000000 46 H 8.474606 7.866742 4.773331 7.332986 4.286455 47 H 13.207981 11.078417 4.708021 11.277696 2.455119 48 H 10.516631 10.006882 6.327836 8.855369 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992415937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000000 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2791 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1452 410. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000000961 -0.000000701 2 9 0.000000133 -0.000000845 -0.000000270 3 9 -0.000000088 0.000000193 -0.000000104 4 8 -0.000000046 0.000000535 0.000000160 5 7 -0.000000081 -0.000000429 0.000001022 6 7 -0.000000092 0.000000026 -0.000000503 7 7 0.000000050 0.000000100 0.000001512 8 7 -0.000000350 -0.000000458 0.000001509 9 7 -0.000000048 0.000001041 -0.000000011 10 6 -0.000000115 0.000000013 0.000000051 11 6 0.000000048 -0.000000122 -0.000000473 12 6 -0.000000057 -0.000000365 0.000000366 13 6 -0.000000150 -0.000000036 0.000000090 14 6 0.000000071 0.000000334 -0.000000907 15 6 0.000000104 -0.000000354 -0.000000563 16 6 0.000000104 -0.000000302 -0.000000351 17 6 0.000000044 0.000000517 0.000000243 18 6 0.000000083 -0.000000349 -0.000000398 19 6 0.000000185 -0.000000333 -0.000000084 20 6 -0.000000066 0.000000599 -0.000000006 21 6 0.000000086 -0.000000919 0.000001090 22 6 0.000000123 -0.000000855 -0.000000496 23 6 -0.000000013 0.000000112 0.000000090 24 6 0.000000053 0.000000016 -0.000000405 25 6 -0.000000253 0.000000177 0.000001527 26 6 0.000000243 -0.000000240 -0.000000379 27 6 -0.000000004 0.000000542 -0.000000290 28 6 0.000000093 0.000000114 -0.000000548 29 6 0.000000124 0.000000751 0.000000020 30 6 0.000000065 0.000000545 -0.000000172 31 6 -0.000000480 0.000000689 0.000000159 32 1 0.000000174 -0.000000457 -0.000000702 33 1 -0.000000024 -0.000000482 0.000000445 34 1 0.000000106 -0.000000806 0.000000216 35 1 0.000000010 0.000000634 -0.000000780 36 1 0.000000080 0.000000456 -0.000000923 37 1 0.000000128 0.000000212 -0.000001306 38 1 -0.000000072 0.000000419 0.000000554 39 1 -0.000000135 0.000000861 0.000000163 40 1 0.000000100 -0.000000672 -0.000000254 41 1 -0.000000154 0.000000964 0.000000090 42 1 -0.000000052 -0.000001064 0.000001040 43 1 0.000000207 -0.000001110 -0.000000655 44 1 -0.000000245 0.000000336 0.000001916 45 1 0.000000119 -0.000000634 -0.000000568 46 1 -0.000000082 0.000000646 -0.000000116 47 1 -0.000000006 -0.000000158 -0.000000402 48 1 -0.000000168 0.000001117 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000094 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 42 74 76 90 DE= -2.32D-11 DEPred=-2.06D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00097 0.00249 0.00334 0.00460 0.00563 Eigenvalues --- 0.00907 0.00996 0.01229 0.01531 0.01704 Eigenvalues --- 0.01851 0.01920 0.02027 0.02104 0.02124 Eigenvalues --- 0.02174 0.02193 0.02201 0.02215 0.02229 Eigenvalues --- 0.02235 0.02237 0.02259 0.02271 0.02295 Eigenvalues --- 0.02304 0.02316 0.02349 0.02392 0.02517 Eigenvalues --- 0.02561 0.02821 0.02942 0.03914 0.04521 Eigenvalues --- 0.04921 0.05089 0.05485 0.05602 0.05692 Eigenvalues --- 0.05879 0.05951 0.06344 0.06546 0.07043 Eigenvalues --- 0.07349 0.08336 0.08510 0.09434 0.12355 Eigenvalues --- 0.14345 0.15182 0.15260 0.15960 0.15994 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16019 Eigenvalues --- 0.16034 0.16088 0.16133 0.16785 0.17145 Eigenvalues --- 0.17999 0.19358 0.20662 0.22011 0.22245 Eigenvalues --- 0.22829 0.23143 0.23171 0.24001 0.24179 Eigenvalues --- 0.24465 0.24774 0.24877 0.25016 0.25134 Eigenvalues --- 0.25446 0.25835 0.26301 0.27133 0.27787 Eigenvalues --- 0.27974 0.28812 0.29512 0.30424 0.31637 Eigenvalues --- 0.32349 0.32759 0.34026 0.34573 0.34638 Eigenvalues --- 0.34761 0.34807 0.34992 0.35120 0.35273 Eigenvalues --- 0.35515 0.35551 0.35585 0.35627 0.35697 Eigenvalues --- 0.35760 0.35807 0.35884 0.36008 0.36206 Eigenvalues --- 0.36540 0.40526 0.42429 0.42779 0.42980 Eigenvalues --- 0.43324 0.44236 0.45163 0.46391 0.46683 Eigenvalues --- 0.46978 0.47132 0.47837 0.48130 0.48150 Eigenvalues --- 0.48997 0.49526 0.50363 0.51113 0.52509 Eigenvalues --- 0.52874 0.53531 0.55258 0.56619 0.61666 Eigenvalues --- 0.63693 0.66793 1.30046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.81223004D-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: 0.32789 0.67211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05884 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 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2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 -0.00000 1.94796 A22 1.89310 0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 -0.00000 0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 0.00000 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0.00000 0.00000 0.00339 D25 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 -0.00001 0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 -0.00001 0.00000 -0.00000 1.26636 D32 -2.96776 -0.00000 -0.00001 0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00001 0.00000 -0.00001 -2.96654 D34 -0.80295 -0.00000 -0.00001 0.00000 -0.00001 -0.80295 D35 1.24612 -0.00000 -0.00001 0.00000 -0.00001 1.24611 D36 1.19603 0.00000 -0.00001 0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 -0.00001 0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 -0.00001 0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 -0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 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0.00225 0.00000 -0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 0.00000 0.00000 0.00260 D86 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02255 -0.00000 -0.00001 -0.00001 -0.00002 -3.02257 D90 0.12000 -0.00000 -0.00001 -0.00001 -0.00002 0.11998 D91 0.12575 -0.00000 -0.00001 -0.00001 -0.00002 0.12573 D92 -3.01489 -0.00000 -0.00001 -0.00001 -0.00002 -3.01491 D93 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D96 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-3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.519609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759747 2.566668 2 9 0 -3.543449 -1.055012 1.754649 3 9 0 -7.013405 -1.082254 -1.381413 4 8 0 -0.862328 0.244481 -1.287207 5 7 0 -2.099025 2.037833 0.691484 6 7 0 1.536900 -1.035410 0.247055 7 7 0 -1.809537 2.731376 -0.433513 8 7 0 -3.459857 3.749812 0.707970 9 7 0 8.612167 1.017436 -1.643664 10 6 0 -1.548991 -0.227375 -0.153780 11 6 0 -0.892899 -1.582424 0.254273 12 6 0 -1.400887 0.801087 0.990622 13 6 0 -3.031318 -0.457727 -0.478489 14 6 0 -0.803451 -2.536944 -0.940205 15 6 0 0.470511 -1.411106 0.874472 16 6 0 -3.957856 -0.859282 0.478596 17 6 0 -3.517290 -0.278524 -1.772413 18 6 0 2.641099 -0.992002 1.073312 19 6 0 -5.295856 -1.076202 0.211070 20 6 0 -4.853213 -0.484079 -2.093822 21 6 0 -3.086830 2.660103 1.352013 22 6 0 2.395870 -1.350551 2.367409 23 6 0 -5.720538 -0.879300 -1.091551 24 6 0 3.935182 -0.570503 0.506054 25 6 0 -2.652975 3.745243 -0.378288 26 6 0 5.119440 -0.637648 1.247363 27 6 0 3.985953 -0.089362 -0.805801 28 6 0 6.322554 -0.229871 0.699565 29 6 0 5.185184 0.320047 -1.363222 30 6 0 6.361197 0.252944 -0.611907 31 6 0 7.606796 0.676023 -1.183751 32 1 0 -1.543583 -2.021496 1.015027 33 1 0 -0.341151 1.025305 1.121051 34 1 0 -1.805794 0.414225 1.924125 35 1 0 -0.140028 -2.123285 -1.698982 36 1 0 -1.788614 -2.697632 -1.382187 37 1 0 -0.408847 -3.503377 -0.619110 38 1 0 -1.035530 1.201917 -1.363730 39 1 0 -2.814120 0.022694 -2.538475 40 1 0 -5.978578 -1.386716 0.991350 41 1 0 -5.223741 -0.343243 -3.101753 42 1 0 -3.491609 2.291177 2.283609 43 1 0 3.081608 -1.391263 3.199718 44 1 0 -2.680960 4.504532 -1.146559 45 1 0 5.108604 -1.019386 2.261937 46 1 0 3.068354 -0.041295 -1.378723 47 1 0 7.236042 -0.286092 1.280155 48 1 0 5.216733 0.693694 -2.380223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098635 3.575244 6.179237 2.942915 0.000000 6 N 2.557510 5.299355 8.704126 3.122238 4.781452 7 N 5.972411 4.704386 6.520930 2.794753 1.352932 8 N 7.172585 4.918217 6.351541 4.797420 2.187009 9 N 9.349651 12.790722 15.768195 9.512653 11.010166 10 C 3.871297 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091069 6.355016 2.390539 3.840853 12 C 3.691037 2.935884 6.377607 2.405901 1.451351 13 C 5.018818 2.367685 4.130656 2.419017 2.909609 14 C 3.909398 4.118974 6.393302 2.803605 5.026878 15 C 1.748576 4.124729 7.823436 3.031548 4.304786 16 C 5.218963 1.355860 3.584093 3.730771 3.448746 17 C 6.256460 3.611618 3.608557 2.749142 3.667120 18 C 2.536731 6.222284 9.962091 4.401697 5.638658 19 C 6.514873 2.335384 2.342224 4.862634 4.488623 20 C 7.391060 4.105140 2.351971 4.136254 4.658704 21 C 5.970973 3.764664 6.074112 4.212971 1.341372 22 C 1.717605 5.978154 10.132132 5.149388 5.873155 23 C 7.476092 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597609 11.121869 5.186143 6.576432 25 C 7.105468 5.327740 6.582122 4.035825 2.089622 26 C 4.709790 8.687760 12.422321 6.556199 7.718383 27 C 4.970124 8.011259 11.059070 4.883546 6.617686 28 C 6.082374 9.956509 13.524231 7.469592 8.721556 29 C 6.287467 9.370216 12.278939 6.048461 7.760947 30 C 6.764311 10.267100 13.463093 7.255026 8.744141 31 C 8.194884 11.660130 14.726876 8.480742 9.978677 32 H 2.772961 2.341067 6.045168 3.301370 4.109909 33 H 3.318808 3.870902 7.431225 2.584766 2.073611 34 H 3.408573 2.281846 6.347065 3.351358 2.059489 35 H 4.370559 4.965082 6.959015 2.509500 5.183329 36 H 4.781764 3.951884 5.468811 3.085945 5.178908 37 H 3.809003 4.631949 7.075530 3.833854 5.939644 38 H 5.231711 4.594309 6.399432 0.975981 2.460423 39 H 6.470622 4.486010 4.493740 2.329024 3.873600 40 H 6.910539 2.573424 2.606447 5.833408 5.183473 41 H 8.348633 5.187932 2.590097 4.760244 5.460954 42 H 5.864620 3.388137 6.100448 4.883934 2.130337 43 H 2.453821 6.789158 11.090154 6.193770 6.699917 44 H 8.045490 6.330042 7.073713 4.634139 3.130760 45 H 4.441694 8.666985 12.657846 7.060157 7.985163 46 H 4.893055 7.386581 10.135356 3.942118 5.942249 47 H 6.784520 10.817292 14.517732 8.512135 9.637979 48 H 7.108815 9.843572 12.398704 6.192854 8.047509 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630803 12.598803 0.000000 10 C 3.215013 2.983344 4.495780 10.344972 0.000000 11 C 2.490622 4.463424 5.935306 10.035324 1.559847 12 C 3.543474 2.433345 3.607523 10.356038 1.545744 13 C 4.661410 3.415428 4.392575 11.794257 1.534859 14 C 3.023480 5.387406 7.021130 10.088724 2.551157 15 C 1.293053 4.906078 6.489267 8.861455 2.556738 16 C 5.502452 4.282528 4.641590 12.885323 2.569405 17 C 5.495085 3.710602 4.731077 12.199173 2.548880 18 C 1.379797 5.995183 7.735628 6.861010 4.432523 19 C 6.832973 5.202649 5.187312 14.186489 3.859096 20 C 6.827680 4.728609 5.264723 13.556315 3.840253 21 C 6.021348 2.196512 1.319623 12.187657 3.601374 22 C 2.309339 6.495594 7.940843 7.767781 4.814546 23 C 7.381507 5.363387 5.456888 14.468202 4.325069 24 C 2.456619 6.692308 8.566942 5.386746 5.534372 25 C 6.387546 1.319986 1.353158 11.659569 4.129271 26 C 3.740779 7.885835 9.651171 4.826643 6.826383 27 C 2.828670 6.456226 8.512981 4.829998 5.574924 28 C 4.874028 8.728331 10.560943 3.505542 7.917665 29 C 4.211915 7.456875 9.528372 3.508449 6.863784 30 C 5.066706 8.540219 10.508248 2.591493 7.937988 31 C 6.466826 9.667195 11.640344 1.157089 9.257721 32 H 3.324383 4.975821 6.088874 10.928998 2.141264 33 H 2.921898 2.735600 4.161719 9.370465 2.157146 34 H 4.010936 3.305702 3.916772 11.028459 2.189815 35 H 2.789735 5.287382 7.162957 9.298824 2.822640 36 H 4.059119 5.511311 6.980784 11.047459 2.769219 37 H 3.259914 6.392850 7.979884 10.142296 3.499807 38 H 3.770631 1.950291 4.081798 9.653521 1.941777 39 H 5.273531 3.574494 4.984756 11.504357 2.711061 40 H 7.560410 6.030740 5.727842 15.020423 4.719814 41 H 7.576271 5.313151 5.863308 13.978907 4.712511 42 H 6.363932 3.225817 2.147385 12.788561 4.007211 43 H 3.351265 7.356617 8.685057 7.736102 5.834641 44 H 7.100948 2.100451 2.148387 11.829695 4.965673 45 H 4.100864 8.318314 9.928675 5.628261 7.126468 46 H 2.444743 5.689898 7.832261 5.650219 4.780688 47 H 5.840290 9.688357 11.446317 3.484483 8.901484 48 H 4.840821 7.570356 9.703608 3.489456 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844193 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422630 5.905070 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862191 5.814057 20 C 4.733287 4.804581 2.435015 4.684620 6.165403 21 C 4.900756 2.535537 3.615893 6.121877 5.427473 22 C 3.916007 4.576074 6.192789 4.752209 2.437116 23 C 5.060803 5.081194 2.790246 5.191188 6.517450 24 C 4.939407 5.530796 7.036630 5.330403 3.584172 25 C 5.646418 3.479898 4.221154 6.572850 6.157394 26 C 6.166608 6.682106 8.333415 6.593438 4.727560 27 C 5.211160 5.747876 7.034552 5.380252 4.114445 28 C 7.354621 7.797380 9.430517 7.667554 5.972631 29 C 6.571056 7.010586 8.300518 6.648691 5.498391 30 C 7.532646 7.944716 9.420307 7.695677 6.299092 31 C 8.911414 9.267248 10.721579 9.006372 7.714853 32 H 1.093124 2.826294 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579863 34 H 2.758331 1.088596 2.834566 4.233022 3.100834 35 H 2.162070 4.168415 3.552920 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223482 2.416014 2.742488 3.769923 3.755742 39 H 3.750592 3.880418 2.126387 3.626155 4.949019 40 H 5.142540 5.073632 3.421957 5.642328 6.450195 41 H 5.617355 5.715876 3.420722 5.387353 7.026750 42 H 5.086874 2.874596 3.923968 6.397650 5.602764 43 H 4.950646 5.457038 7.195037 5.791825 3.496425 44 H 6.496963 4.463365 5.019271 7.290405 7.000794 45 H 6.353406 6.877779 8.607191 6.892684 4.856996 46 H 4.553381 5.128110 6.179792 4.627249 3.701629 47 H 8.295335 8.709898 10.418300 8.638853 6.870418 48 H 7.031989 7.427450 8.542406 6.982355 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729292 4.310785 6.798876 4.487931 4.987962 22 C 6.646713 7.297454 1.365057 7.992979 8.555850 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798461 1.474481 9.249584 9.165300 25 C 4.861956 4.345264 7.250920 5.529782 5.066682 26 C 9.112488 9.156480 2.509589 10.475907 10.518599 27 C 8.083722 7.567613 2.480818 9.389348 8.941233 28 C 10.302030 10.145717 3.778048 11.659432 11.522388 29 C 9.400973 8.732627 3.759061 10.690187 10.097020 30 C 10.435953 9.960609 4.269542 11.761412 11.335884 31 C 11.783961 11.180472 5.703927 13.095581 12.546948 32 H 2.732621 3.834488 4.309851 3.952149 4.793981 33 H 4.128556 4.489985 3.600780 5.458343 5.742156 34 H 2.888381 4.132011 4.740908 4.163708 5.122266 35 H 4.573331 3.848952 4.086574 5.597074 5.005698 36 H 3.398185 2.998780 5.344249 4.179504 3.846819 37 H 4.559788 4.625170 4.298078 5.519351 5.571654 38 H 4.022773 2.918537 4.926465 5.081358 4.236782 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660717 4.801598 7.060750 4.346259 5.358910 43 H 7.565815 8.337009 2.207954 8.900179 9.581541 44 H 5.748226 4.895791 7.966431 6.310740 5.522882 45 H 9.241572 9.551487 2.739008 10.604814 10.885633 46 H 7.313437 6.601664 2.664370 8.576624 7.966094 47 H 11.237188 11.178210 4.653450 12.602209 12.552809 48 H 9.734355 8.808960 4.626268 10.970955 10.142632 21 22 23 24 25 21 C 0.000000 22 C 6.868506 0.000000 23 C 5.043292 8.835302 0.000000 24 C 7.775675 2.538228 9.791865 0.000000 25 C 2.087989 7.680938 5.595094 7.925373 0.000000 26 C 8.844715 3.029945 11.092071 1.398755 9.069891 27 C 7.889232 3.766726 9.742773 1.398227 7.678693 28 C 9.864794 4.410950 12.192864 2.419302 9.875395 29 C 9.015242 4.948614 10.974835 2.418631 8.610389 30 C 9.945683 5.212613 12.144149 2.795255 9.669851 31 C 11.167825 6.623555 13.418098 4.229659 10.739264 32 H 4.940905 4.218814 4.815521 5.690457 6.035508 33 H 3.203852 3.832673 6.120534 4.605632 3.871771 34 H 2.648082 4.578746 5.108104 5.994950 4.136968 35 H 6.393201 4.854218 5.749657 4.886784 6.519107 36 H 6.153580 5.777889 4.341755 6.391554 6.577657 37 H 7.003243 4.628217 5.943319 5.360815 7.591877 38 H 3.702621 5.675474 5.133697 5.598709 3.171077 39 H 4.708099 7.286803 3.369637 7.427928 4.306941 40 H 4.986885 8.486827 2.159289 9.959135 6.266781 41 H 5.781220 9.433180 2.138943 9.846512 5.544530 42 H 1.080659 6.923266 5.139237 8.155130 3.146952 43 H 7.607707 1.079181 9.805859 2.942459 8.489479 44 H 3.132014 8.509064 6.182856 8.500614 1.080530 45 H 9.029493 2.734908 11.337364 2.159061 9.482330 46 H 7.255395 4.024909 8.833422 2.140990 6.933422 47 H 10.735312 5.073703 13.185213 3.402323 10.807162 48 H 9.313727 5.888651 11.124696 3.401640 8.674791 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709590 4.866114 6.793974 6.099949 6.965712 34 H 7.037280 6.422650 8.245269 7.725885 8.553199 35 H 6.208871 4.685972 7.148638 5.868602 7.006720 36 H 7.673283 6.362461 8.730096 7.598723 8.701646 37 H 6.500622 5.568180 7.600429 6.816558 7.742319 38 H 6.934369 5.214784 7.774870 6.282912 7.495156 39 H 8.815327 7.018240 9.696778 8.090643 9.378226 40 H 11.126215 10.208073 12.358855 11.536318 12.551055 41 H 11.224210 9.494963 12.156472 10.573938 11.864467 42 H 9.154343 8.433585 10.255861 9.616209 10.469775 43 H 2.921025 4.307781 4.254802 5.307923 5.290332 44 H 9.644642 8.103561 10.338569 8.912524 10.006121 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282751 3.277207 0.000000 34 H 9.915860 2.613035 1.778631 0.000000 35 H 8.253174 3.057151 4.231626 4.726588 0.000000 36 H 9.984721 2.502766 4.713980 4.540446 1.774279 37 H 9.057414 2.480726 4.851980 4.875152 1.772862 38 H 8.660182 4.038193 2.586018 3.467529 3.459955 39 H 10.528893 4.291895 4.529121 4.591821 3.529977 40 H 13.912165 4.480256 6.133128 4.639567 6.470632 41 H 13.013083 5.771307 6.598840 6.124996 5.566009 42 H 11.739076 4.899312 3.588783 2.548362 6.825071 43 H 6.630671 5.153878 4.677172 5.364105 5.908643 44 H 10.977103 6.968151 4.766737 5.188992 7.119654 45 H 4.581282 6.841827 5.931459 7.069530 6.667505 46 H 4.598915 5.560683 4.360186 5.905389 3.838094 47 H 2.670947 8.953420 7.691484 9.091751 8.164371 48 H 2.672875 8.037527 6.577153 8.241444 6.090513 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971644 4.804892 0.000000 39 H 3.128712 4.680008 2.435975 0.000000 40 H 4.990790 6.172175 6.056496 4.945695 0.000000 41 H 4.505570 6.271616 4.790549 2.501493 4.290932 42 H 6.420784 7.176772 4.530110 5.371918 4.624051 43 H 6.813187 5.588180 6.670867 8.347798 9.325443 44 H 7.261059 8.340702 3.696196 4.694894 7.081790 45 H 7.979208 6.701711 7.471950 9.321987 11.165794 46 H 5.535907 4.965275 4.288084 5.996050 9.448512 47 H 9.713290 8.508964 8.810403 10.755605 13.263520 48 H 7.846785 7.236303 6.354710 8.060389 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240399 0.000000 43 H 10.477868 7.589914 0.000000 44 H 5.812869 4.161989 9.319748 0.000000 45 H 11.661205 9.215420 2.264164 10.139469 0.000000 46 H 8.474600 7.866779 4.773334 7.333011 4.286455 47 H 13.207974 11.078435 4.708020 11.277675 2.455119 48 H 10.516622 10.006922 6.327839 8.855391 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992964547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3127 1892. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000000922 -0.000000649 2 9 0.000000121 -0.000000849 -0.000000209 3 9 0.000000041 0.000000215 -0.000000044 4 8 -0.000000049 0.000000438 0.000000155 5 7 -0.000000009 -0.000000309 0.000000869 6 7 0.000000166 -0.000000019 -0.000000473 7 7 -0.000000281 0.000000061 0.000000965 8 7 -0.000000178 -0.000000463 0.000001641 9 7 -0.000000036 0.000001064 0.000000015 10 6 0.000000040 -0.000000002 0.000000010 11 6 0.000000113 -0.000000219 -0.000000543 12 6 -0.000000008 -0.000000493 0.000000433 13 6 0.000000082 0.000000097 -0.000000093 14 6 0.000000082 0.000000331 -0.000000946 15 6 0.000000043 -0.000000345 -0.000000471 16 6 0.000000005 -0.000000420 0.000000043 17 6 -0.000000151 0.000000517 -0.000000005 18 6 0.000000080 -0.000000267 -0.000000514 19 6 0.000000020 -0.000000332 -0.000000147 20 6 -0.000000065 0.000000569 0.000000127 21 6 -0.000000136 -0.000000614 0.000001358 22 6 0.000000192 -0.000000821 -0.000000626 23 6 -0.000000039 0.000000175 -0.000000192 24 6 0.000000028 -0.000000025 -0.000000350 25 6 -0.000000050 0.000000003 0.000001689 26 6 0.000000031 -0.000000271 -0.000000424 27 6 -0.000000040 0.000000475 -0.000000130 28 6 0.000000073 0.000000010 -0.000000312 29 6 -0.000000081 0.000000781 -0.000000071 30 6 0.000000003 0.000000553 -0.000000195 31 6 -0.000000225 0.000000766 0.000000023 32 1 0.000000123 -0.000000484 -0.000000688 33 1 0.000000022 -0.000000453 0.000000455 34 1 0.000000061 -0.000000854 0.000000293 35 1 0.000000015 0.000000648 -0.000000777 36 1 0.000000056 0.000000457 -0.000000927 37 1 0.000000124 0.000000230 -0.000001294 38 1 -0.000000146 0.000000486 0.000000575 39 1 -0.000000114 0.000000839 0.000000189 40 1 0.000000096 -0.000000670 -0.000000229 41 1 -0.000000119 0.000000950 0.000000165 42 1 0.000000012 -0.000001047 0.000001094 43 1 0.000000195 -0.000001111 -0.000000645 44 1 -0.000000266 0.000000296 0.000001900 45 1 0.000000143 -0.000000650 -0.000000624 46 1 -0.000000062 0.000000680 -0.000000105 47 1 0.000000070 -0.000000170 -0.000000405 48 1 -0.000000143 0.000001167 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000526 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 0.000000038 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 42 74 76 91 DE= -1.23D-11 DEPred=-3.52D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00138 0.00317 0.00329 0.00458 0.00564 Eigenvalues --- 0.00890 0.01004 0.01174 0.01531 0.01696 Eigenvalues --- 0.01854 0.01945 0.02026 0.02106 0.02124 Eigenvalues --- 0.02173 0.02192 0.02200 0.02215 0.02229 Eigenvalues --- 0.02235 0.02237 0.02259 0.02271 0.02295 Eigenvalues --- 0.02304 0.02316 0.02352 0.02382 0.02512 Eigenvalues --- 0.02560 0.02878 0.02963 0.03911 0.04879 Eigenvalues --- 0.05013 0.05056 0.05478 0.05605 0.05690 Eigenvalues --- 0.05841 0.05919 0.06377 0.06550 0.07183 Eigenvalues --- 0.07913 0.08355 0.08448 0.09399 0.12349 Eigenvalues --- 0.13903 0.15097 0.15423 0.15961 0.15993 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16019 Eigenvalues --- 0.16034 0.16094 0.16138 0.16822 0.17154 Eigenvalues --- 0.17963 0.19300 0.20596 0.21964 0.22198 Eigenvalues --- 0.22809 0.22974 0.23217 0.24031 0.24161 Eigenvalues --- 0.24463 0.24741 0.24885 0.25015 0.25127 Eigenvalues --- 0.25356 0.25827 0.26245 0.27052 0.27730 Eigenvalues --- 0.27980 0.28736 0.29523 0.30666 0.31642 Eigenvalues --- 0.32397 0.32694 0.33948 0.34569 0.34639 Eigenvalues --- 0.34774 0.34831 0.34988 0.35161 0.35250 Eigenvalues --- 0.35515 0.35547 0.35607 0.35630 0.35700 Eigenvalues --- 0.35765 0.35814 0.35908 0.36044 0.36201 Eigenvalues --- 0.36497 0.40560 0.42304 0.42596 0.42864 Eigenvalues --- 0.43259 0.44142 0.45150 0.46384 0.46723 Eigenvalues --- 0.46988 0.47160 0.47833 0.48132 0.48334 Eigenvalues --- 0.48983 0.49559 0.50276 0.51026 0.52529 Eigenvalues --- 0.52862 0.53498 0.55220 0.56520 0.61617 Eigenvalues --- 0.63948 0.66708 1.30186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.54653153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38284413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 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0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.024701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759744 2.566668 2 9 0 -3.543445 -1.055000 1.754655 3 9 0 -7.013410 -1.082257 -1.381397 4 8 0 -0.862331 0.244471 -1.287218 5 7 0 -2.099019 2.037834 0.691470 6 7 0 1.536899 -1.035414 0.247053 7 7 0 -1.809548 2.731365 -0.433539 8 7 0 -3.459838 3.749823 0.707969 9 7 0 8.612166 1.017453 -1.643647 10 6 0 -1.548991 -0.227379 -0.153787 11 6 0 -0.892900 -1.582428 0.254270 12 6 0 -1.400881 0.801089 0.990610 13 6 0 -3.031320 -0.457731 -0.478489 14 6 0 -0.803451 -2.536949 -0.940207 15 6 0 0.470509 -1.411108 0.874471 16 6 0 -3.957856 -0.859277 0.478602 17 6 0 -3.517295 -0.278536 -1.772413 18 6 0 2.641097 -0.992004 1.073312 19 6 0 -5.295857 -1.076197 0.211081 20 6 0 -4.853220 -0.484091 -2.093817 21 6 0 -3.086807 2.660117 1.352014 22 6 0 2.395866 -1.350549 2.367410 23 6 0 -5.720542 -0.879303 -1.091540 24 6 0 3.935180 -0.570504 0.506056 25 6 0 -2.652977 3.745239 -0.378305 26 6 0 5.119443 -0.637683 1.247355 27 6 0 3.985947 -0.089326 -0.805786 28 6 0 6.322557 -0.229901 0.699561 29 6 0 5.185178 0.320088 -1.363203 30 6 0 6.361195 0.252952 -0.611897 31 6 0 7.606794 0.676036 -1.183737 32 1 0 -1.543584 -2.021499 1.015024 33 1 0 -0.341143 1.025306 1.121032 34 1 0 -1.805783 0.414230 1.924117 35 1 0 -0.140026 -2.123293 -1.698983 36 1 0 -1.788613 -2.697637 -1.382190 37 1 0 -0.408849 -3.503383 -0.619109 38 1 0 -1.035540 1.201906 -1.363748 39 1 0 -2.814127 0.022675 -2.538480 40 1 0 -5.978578 -1.386704 0.991364 41 1 0 -5.223750 -0.343263 -3.101748 42 1 0 -3.491569 2.291203 2.283622 43 1 0 3.081602 -1.391255 3.199721 44 1 0 -2.680971 4.504521 -1.146583 45 1 0 5.108610 -1.019453 2.261917 46 1 0 3.068344 -0.041234 -1.378700 47 1 0 7.236049 -0.286149 1.280142 48 1 0 5.216723 0.693764 -2.380192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629869 4.257932 6.293239 0.000000 5 N 5.098633 3.575240 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122242 4.781449 7 N 5.972416 4.704375 6.520914 2.794750 1.352932 8 N 7.172577 4.918218 6.351560 4.797427 2.187009 9 N 9.349649 12.790715 15.768202 9.512657 11.010152 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091072 6.355016 2.390539 3.840854 12 C 3.691034 2.935883 6.377609 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909399 4.118982 6.393307 2.803601 5.026878 15 C 1.748576 4.124726 7.823435 3.031551 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611619 3.608557 2.749143 3.667124 18 C 2.536731 6.222278 9.962090 4.401702 5.638654 19 C 6.514866 2.335384 2.342224 4.862635 4.488622 20 C 7.391055 4.105141 2.351971 4.136254 4.658707 21 C 5.970963 3.764669 6.074135 4.212978 1.341372 22 C 1.717605 5.978146 10.132128 5.149392 5.873151 23 C 7.476086 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597603 11.121870 5.186148 6.576425 25 C 7.105468 5.327733 6.582119 4.035829 2.089622 26 C 4.709789 8.687757 12.422323 6.556209 7.718393 27 C 4.970123 8.011249 11.059073 4.883543 6.617658 28 C 6.082373 9.956506 13.524234 7.469601 8.721562 29 C 6.287466 9.370206 12.278944 6.048459 7.760919 30 C 6.764310 10.267093 13.463097 7.255030 8.744129 31 C 8.194883 11.660123 14.726882 8.480745 9.978663 32 H 2.772961 2.341071 6.045163 3.301370 4.109912 33 H 3.318810 3.870902 7.431226 2.584765 2.073611 34 H 3.408564 2.281846 6.347068 3.351357 2.059489 35 H 4.370559 4.965090 6.959024 2.509498 5.183328 36 H 4.781765 3.951896 5.468817 3.085938 5.178909 37 H 3.809005 4.631957 7.075532 3.833852 5.939644 38 H 5.231718 4.594306 6.399425 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873606 40 H 6.910531 2.573424 2.606446 5.833408 5.183470 41 H 8.348629 5.187932 2.590097 4.760245 5.460959 42 H 5.864604 3.388151 6.100488 4.883943 2.130337 43 H 2.453822 6.789148 11.090148 6.193773 6.699911 44 H 8.045493 6.330033 7.073702 4.634141 3.130760 45 H 4.441693 8.666985 12.657845 7.060170 7.985188 46 H 4.893054 7.386568 10.135359 3.942106 5.942202 47 H 6.784520 10.817290 14.517736 8.512147 9.637994 48 H 7.108814 9.843560 12.398710 6.192847 8.047467 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933853 2.250279 0.000000 9 N 7.605814 10.630803 12.598779 0.000000 10 C 3.215013 2.983340 4.495786 10.344970 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559847 12 C 3.543468 2.433346 3.607524 10.356024 1.545744 13 C 4.661411 3.415417 4.392587 11.794258 1.534859 14 C 3.023480 5.387400 7.021138 10.088729 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502452 4.282515 4.641599 12.885322 2.569405 17 C 5.495087 3.710591 4.731097 12.199180 2.548880 18 C 1.379797 5.995191 7.735619 6.861010 4.432523 19 C 6.832972 5.202635 5.187324 14.186490 3.859096 20 C 6.827683 4.728596 5.264745 13.556324 3.840253 21 C 6.021341 2.196512 1.319623 12.187629 3.601381 22 C 2.309339 6.495602 7.940832 7.767779 4.814545 23 C 7.381508 5.363372 5.456906 14.468208 4.325070 24 C 2.456619 6.692315 8.566930 5.386745 5.534371 25 C 6.387548 1.319986 1.353158 11.659561 4.129271 26 C 3.740777 7.885861 9.651177 4.826643 6.826387 27 C 2.828672 6.456208 8.512945 4.829998 5.574917 28 C 4.874027 8.728353 10.560944 3.505542 7.917669 29 C 4.211917 7.456858 9.528334 3.508449 6.863777 30 C 5.066707 8.540222 10.508228 2.591493 7.937987 31 C 6.466827 9.667196 11.640321 1.157089 9.257719 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921891 2.735606 4.161715 9.370446 2.157146 34 H 4.010927 3.305702 3.916771 11.028440 2.189815 35 H 2.789734 5.287376 7.162964 9.298829 2.822641 36 H 4.059119 5.511300 6.980795 11.047464 2.769218 37 H 3.259915 6.392845 7.979891 10.142305 3.499807 38 H 3.770639 1.950288 4.081803 9.653528 1.941776 39 H 5.273535 3.574487 4.984777 11.504368 2.711061 40 H 7.560410 6.030725 5.727850 15.020421 4.719814 41 H 7.576274 5.313139 5.863333 13.978920 4.712511 42 H 6.363920 3.225817 2.147385 12.788522 4.007222 43 H 3.351265 7.356624 8.685042 7.736099 5.834639 44 H 7.100953 2.100451 2.148387 11.829694 4.965672 45 H 4.100860 8.318355 9.928699 5.628261 7.126476 46 H 2.444747 5.689856 7.832207 5.650219 4.780674 47 H 5.840289 9.688391 11.446329 3.484483 8.901490 48 H 4.840824 7.570322 9.703554 3.489456 7.181941 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844199 4.480139 17 C 3.563008 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422624 5.905069 4.278554 2.219602 19 C 4.432174 4.393484 2.446658 4.862198 5.814055 20 C 4.733285 4.804583 2.435015 4.684621 6.165402 21 C 4.900761 2.535537 3.615909 6.121886 5.427469 22 C 3.916007 4.576069 6.192787 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191192 6.517449 24 C 4.939407 5.530787 7.036631 5.330404 3.584172 25 C 5.646420 3.479898 4.221153 6.572850 6.157396 26 C 6.166606 6.682111 8.333418 6.593429 4.727559 27 C 5.211162 5.747850 7.034549 5.380266 4.114446 28 C 7.354620 7.797380 9.430521 7.667549 5.972630 29 C 6.571059 7.010561 8.300515 6.648704 5.498393 30 C 7.532646 7.944703 9.420308 7.695680 6.299093 31 C 8.911415 9.267234 10.721580 9.006376 7.714853 32 H 1.093124 2.826298 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834568 4.233023 3.100827 35 H 2.162070 4.168413 3.552926 1.089489 2.739091 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769919 3.755749 39 H 3.750589 3.880421 2.126387 3.626151 4.949020 40 H 5.142542 5.073632 3.421957 5.642337 6.450192 41 H 5.617353 5.715878 3.420722 5.387353 7.026749 42 H 5.086882 2.874595 3.923993 6.397664 5.602757 43 H 4.950646 5.457032 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290403 7.000797 45 H 6.353401 6.877795 8.607196 6.892667 4.856993 46 H 4.553386 5.128070 6.179785 4.627274 3.701632 47 H 8.295333 8.709906 10.418305 8.638843 6.870416 48 H 7.031994 7.427416 8.542402 6.982375 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729305 4.310806 6.798863 4.487948 4.987987 22 C 6.646708 7.297453 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798465 1.474481 9.249583 9.165303 25 C 4.861951 4.345267 7.250922 5.529777 5.066683 26 C 9.112488 9.156486 2.509588 10.475907 10.518604 27 C 8.083717 7.567615 2.480818 9.389345 8.941238 28 C 10.302031 10.145724 3.778048 11.659433 11.522394 29 C 9.400969 8.732631 3.759061 10.690186 10.097026 30 C 10.435951 9.960615 4.269541 11.761411 11.335891 31 C 11.783959 11.180479 5.703927 13.095581 12.546956 32 H 2.732620 3.834483 4.309851 3.952147 4.793975 33 H 4.128557 4.489985 3.600773 5.458343 5.742157 34 H 2.888383 4.132014 4.740897 4.163710 5.122270 35 H 4.573339 3.848956 4.086573 5.597083 5.005704 36 H 3.398195 2.998777 5.344249 4.179514 3.846818 37 H 4.559793 4.625168 4.298079 5.519356 5.571653 38 H 4.022768 2.918531 4.926475 5.081352 4.236775 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660744 4.801629 7.060728 4.346293 5.358947 43 H 7.565809 8.337008 2.207954 8.900171 9.581539 44 H 5.748217 4.895788 7.966437 6.310728 5.522877 45 H 9.241573 9.551493 2.739007 10.604814 10.885637 46 H 7.313430 6.601664 2.664370 8.576620 7.966096 47 H 11.237190 11.178218 4.653450 12.602211 12.552816 48 H 9.734349 8.808964 4.626268 10.970953 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043314 8.835298 0.000000 24 C 7.775658 2.538227 9.791867 0.000000 25 C 2.087989 7.680939 5.595091 7.925374 0.000000 26 C 8.844714 3.029945 11.092073 1.398755 9.069911 27 C 7.889194 3.766724 9.742774 1.398227 7.678667 28 C 9.864787 4.410950 12.192867 2.419302 9.875411 29 C 9.015202 4.948612 10.974838 2.418631 8.610364 30 C 9.945659 5.212612 12.144153 2.795255 9.669847 31 C 11.167798 6.623554 13.418103 4.229659 10.739257 32 H 4.940913 4.218814 4.815517 5.690457 6.035510 33 H 3.203846 3.832671 6.120535 4.605621 3.871773 34 H 2.648081 4.578735 5.108107 5.994936 4.136968 35 H 6.393208 4.854218 5.749666 4.886784 6.519108 36 H 6.153593 5.777890 4.341760 6.391555 6.577655 37 H 7.003250 4.628220 5.943321 5.360818 7.591878 38 H 3.702627 5.675484 5.133690 5.598720 3.171080 39 H 4.708121 7.286805 3.369636 7.427934 4.306949 40 H 4.986900 8.486820 2.159289 9.959132 6.266773 41 H 5.781247 9.433179 2.138943 9.846517 5.544534 42 H 1.080659 6.923242 5.139275 8.155104 3.146953 43 H 7.607687 1.079181 9.805854 2.942458 8.489478 44 H 3.132014 8.509070 6.182846 8.500621 1.080530 45 H 9.029508 2.734910 11.337366 2.159060 9.482367 46 H 7.255341 4.024906 8.833422 2.140990 6.933374 47 H 10.735315 5.073703 13.185217 3.402322 10.807190 48 H 9.313674 5.888648 11.124700 3.401640 8.674747 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133869 8.073755 7.511007 8.384840 33 H 5.709596 4.866080 6.793974 6.099917 6.965696 34 H 7.037278 6.422622 8.245263 7.725858 8.553182 35 H 6.208861 4.685987 7.148631 5.868616 7.006724 36 H 7.673275 6.362473 8.730091 7.598735 8.701649 37 H 6.500611 5.568201 7.600422 6.816579 7.742326 38 H 6.934390 5.214780 7.774889 6.282908 7.495164 39 H 8.815336 7.018245 9.696788 8.090649 9.378235 40 H 11.126213 10.208069 12.358853 11.536315 12.551052 41 H 11.224216 9.494970 12.156480 10.573948 11.864476 42 H 9.154330 8.433540 10.255842 9.616162 10.469741 43 H 2.921027 4.307777 4.254801 5.307918 5.290329 44 H 9.644671 8.103541 10.338594 8.912503 10.006124 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282733 3.277212 0.000000 34 H 9.915842 2.613039 1.778631 0.000000 35 H 8.253178 3.057151 4.231619 4.726587 0.000000 36 H 9.984725 2.502766 4.713978 4.540449 1.774279 37 H 9.057422 2.480725 4.851978 4.875153 1.772862 38 H 8.660190 4.038193 2.586022 3.467531 3.459952 39 H 10.528903 4.291889 4.529121 4.591824 3.529978 40 H 13.912164 4.480255 6.133129 4.639570 6.470642 41 H 13.013094 5.771300 6.598841 6.124999 5.566014 42 H 11.739038 4.899324 3.588774 2.548361 6.825082 43 H 6.630668 5.153878 4.677168 5.364092 5.908643 44 H 10.977104 6.968151 4.766740 5.188991 7.119653 45 H 4.581282 6.841822 5.931481 7.069539 6.667486 46 H 4.598915 5.560688 4.360134 5.905351 3.838123 47 H 2.670947 8.953417 7.691493 9.091752 8.164359 48 H 2.672875 8.037531 6.577110 8.241409 6.090535 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804890 0.000000 39 H 3.128702 4.680002 2.435970 0.000000 40 H 4.990803 6.172182 6.056491 4.945695 0.000000 41 H 4.505566 6.271613 4.790542 2.501493 4.290932 42 H 6.420806 7.176784 4.530117 5.371946 4.624082 43 H 6.813188 5.588184 6.670876 8.347800 9.325434 44 H 7.261053 8.340701 3.696198 4.694897 7.081776 45 H 7.979192 6.701685 7.471978 9.321995 11.165792 46 H 5.535930 4.965312 4.288063 5.996052 9.448507 47 H 9.713279 8.508949 8.810428 10.755616 13.263520 48 H 7.846804 7.236333 6.354696 8.060395 11.875626 41 42 43 44 45 41 H 0.000000 42 H 6.240438 0.000000 43 H 10.477866 7.589883 0.000000 44 H 5.812865 4.161989 9.319753 0.000000 45 H 11.661210 9.215422 2.264171 10.139514 0.000000 46 H 8.474606 7.866723 4.773329 7.332967 4.286454 47 H 13.207983 11.078425 4.708021 11.277713 2.455120 48 H 10.516633 10.006864 6.327834 8.855351 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993725066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 366 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1452 410. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000001012 -0.000000696 2 9 0.000000118 -0.000000850 -0.000000289 3 9 -0.000000094 0.000000195 -0.000000111 4 8 -0.000000071 0.000000502 0.000000163 5 7 -0.000000149 -0.000000476 0.000001036 6 7 -0.000000095 0.000000005 -0.000000460 7 7 0.000000048 0.000000044 0.000001569 8 7 -0.000000234 -0.000000406 0.000001636 9 7 -0.000000271 0.000000965 0.000000096 10 6 -0.000000127 0.000000017 0.000000038 11 6 0.000000036 -0.000000113 -0.000000462 12 6 -0.000000053 -0.000000346 0.000000373 13 6 -0.000000166 -0.000000069 0.000000118 14 6 0.000000070 0.000000311 -0.000000903 15 6 0.000000156 -0.000000323 -0.000000601 16 6 0.000000120 -0.000000304 -0.000000372 17 6 0.000000070 0.000000520 0.000000264 18 6 0.000000084 -0.000000335 -0.000000411 19 6 0.000000221 -0.000000339 -0.000000071 20 6 -0.000000057 0.000000619 -0.000000031 21 6 0.000000122 -0.000000878 0.000000994 22 6 0.000000127 -0.000000831 -0.000000524 23 6 -0.000000035 0.000000108 0.000000132 24 6 0.000000051 0.000000007 -0.000000359 25 6 -0.000000359 0.000000154 0.000001472 26 6 0.000000137 -0.000000209 -0.000000380 27 6 -0.000000063 0.000000463 -0.000000256 28 6 0.000000010 0.000000014 -0.000000156 29 6 -0.000000199 0.000000703 -0.000000184 30 6 -0.000000153 0.000000472 -0.000000087 31 6 0.000000312 0.000000959 -0.000000205 32 1 0.000000174 -0.000000443 -0.000000696 33 1 -0.000000028 -0.000000483 0.000000447 34 1 0.000000099 -0.000000802 0.000000219 35 1 0.000000016 0.000000641 -0.000000787 36 1 0.000000082 0.000000455 -0.000000922 37 1 0.000000128 0.000000209 -0.000001309 38 1 -0.000000078 0.000000448 0.000000519 39 1 -0.000000126 0.000000878 0.000000153 40 1 0.000000101 -0.000000674 -0.000000256 41 1 -0.000000161 0.000000975 0.000000074 42 1 -0.000000027 -0.000001051 0.000001027 43 1 0.000000207 -0.000001112 -0.000000649 44 1 -0.000000249 0.000000352 0.000001905 45 1 0.000000137 -0.000000564 -0.000000555 46 1 -0.000000047 0.000000602 -0.000000145 47 1 0.000000078 -0.000000094 -0.000000367 48 1 -0.000000118 0.000001101 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000112 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 42 74 76 92 DE= -6.82D-12 DEPred=-1.02D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00029 0.00291 0.00336 0.00425 0.00577 Eigenvalues --- 0.00964 0.01021 0.01217 0.01536 0.01744 Eigenvalues --- 0.01854 0.01938 0.02026 0.02103 0.02124 Eigenvalues --- 0.02174 0.02194 0.02202 0.02215 0.02229 Eigenvalues --- 0.02234 0.02238 0.02261 0.02272 0.02295 Eigenvalues --- 0.02304 0.02317 0.02350 0.02452 0.02534 Eigenvalues --- 0.02589 0.02835 0.02941 0.03908 0.04812 Eigenvalues --- 0.04951 0.05073 0.05491 0.05605 0.05697 Eigenvalues --- 0.05890 0.06081 0.06402 0.06570 0.07090 Eigenvalues --- 0.07567 0.08397 0.08586 0.09446 0.12400 Eigenvalues --- 0.14348 0.15128 0.15404 0.15983 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16012 0.16025 Eigenvalues --- 0.16036 0.16125 0.16135 0.16813 0.17254 Eigenvalues --- 0.18008 0.19316 0.20445 0.22030 0.22272 Eigenvalues --- 0.22857 0.23115 0.23276 0.23972 0.24230 Eigenvalues --- 0.24451 0.24815 0.24885 0.25026 0.25194 Eigenvalues --- 0.25462 0.25866 0.26301 0.27123 0.27912 Eigenvalues --- 0.28165 0.28748 0.29430 0.30213 0.31726 Eigenvalues --- 0.32404 0.32806 0.34207 0.34576 0.34643 Eigenvalues --- 0.34769 0.34806 0.35000 0.35104 0.35328 Eigenvalues --- 0.35517 0.35547 0.35603 0.35631 0.35706 Eigenvalues --- 0.35765 0.35795 0.35865 0.36021 0.36230 Eigenvalues --- 0.36628 0.40805 0.42536 0.42707 0.43224 Eigenvalues --- 0.43358 0.44341 0.45221 0.46354 0.46454 Eigenvalues --- 0.46929 0.47119 0.47835 0.48137 0.48225 Eigenvalues --- 0.49116 0.49522 0.50750 0.51182 0.52667 Eigenvalues --- 0.52896 0.53584 0.55269 0.56669 0.61732 Eigenvalues --- 0.63547 0.67000 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.26921054D-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: 0.15009 0.84991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 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-3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.675904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759750 2.566663 2 9 0 -3.543445 -1.055009 1.754651 3 9 0 -7.013409 -1.082252 -1.381402 4 8 0 -0.862331 0.244477 -1.287215 5 7 0 -2.099021 2.037832 0.691479 6 7 0 1.536900 -1.035413 0.247051 7 7 0 -1.809547 2.731369 -0.433525 8 7 0 -3.459843 3.749819 0.707981 9 7 0 8.612168 1.017444 -1.643652 10 6 0 -1.548991 -0.227377 -0.153786 11 6 0 -0.892899 -1.582427 0.254266 12 6 0 -1.400882 0.801086 0.990615 13 6 0 -3.031320 -0.457728 -0.478490 14 6 0 -0.803451 -2.536945 -0.940213 15 6 0 0.470510 -1.411109 0.874467 16 6 0 -3.957856 -0.859280 0.478599 17 6 0 -3.517295 -0.278528 -1.772413 18 6 0 2.641097 -0.992004 1.073310 19 6 0 -5.295856 -1.076199 0.211076 20 6 0 -4.853219 -0.484082 -2.093818 21 6 0 -3.086812 2.660111 1.352022 22 6 0 2.395866 -1.350553 2.367407 23 6 0 -5.720542 -0.879299 -1.091544 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652977 3.745241 -0.378290 26 6 0 5.119437 -0.637646 1.247368 27 6 0 3.985954 -0.089364 -0.805801 28 6 0 6.322552 -0.229866 0.699572 29 6 0 5.185186 0.320047 -1.363219 30 6 0 6.361197 0.252948 -0.611901 31 6 0 7.606796 0.676029 -1.183741 32 1 0 -1.543584 -2.021500 1.015019 33 1 0 -0.341145 1.025303 1.121039 34 1 0 -1.805786 0.414224 1.924120 35 1 0 -0.140027 -2.123286 -1.698988 36 1 0 -1.788613 -2.697631 -1.382197 37 1 0 -0.408849 -3.503380 -0.619119 38 1 0 -1.035538 1.201912 -1.363741 39 1 0 -2.814126 0.022688 -2.538478 40 1 0 -5.978577 -1.386710 0.991359 41 1 0 -5.223750 -0.343248 -3.101748 42 1 0 -3.491577 2.291191 2.283627 43 1 0 3.081602 -1.391265 3.199717 44 1 0 -2.680970 4.504527 -1.146564 45 1 0 5.108599 -1.019382 2.261942 46 1 0 3.068356 -0.041299 -1.378725 47 1 0 7.236038 -0.286084 1.280164 48 1 0 5.216736 0.693693 -2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629868 4.257932 6.293239 0.000000 5 N 5.098632 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122242 4.781450 7 N 5.972414 4.704378 6.520917 2.794751 1.352932 8 N 7.172577 4.918219 6.351557 4.797426 2.187009 9 N 9.349650 12.790717 15.768202 9.512658 11.010159 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691033 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909399 4.118979 6.393306 2.803602 5.026878 15 C 1.748576 4.124726 7.823435 3.031551 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611619 3.608557 2.749143 3.667123 18 C 2.536731 6.222278 9.962091 4.401701 5.638654 19 C 6.514866 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105141 2.351971 4.136254 4.658705 21 C 5.970963 3.764670 6.074130 4.212977 1.341372 22 C 1.717605 5.978146 10.132128 5.149391 5.873151 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597603 11.121871 5.186148 6.576427 25 C 7.105467 5.327735 6.582119 4.035828 2.089622 26 C 4.709789 8.687753 12.422321 6.556203 7.718376 27 C 4.970124 8.011256 11.059075 4.883551 6.617683 28 C 6.082374 9.956502 13.524233 7.469596 8.721548 29 C 6.287467 9.370212 12.278945 6.048466 7.760943 30 C 6.764311 10.267095 13.463097 7.255031 8.744135 31 C 8.194884 11.660125 14.726882 8.480746 9.978670 32 H 2.772960 2.341069 6.045165 3.301370 4.109911 33 H 3.318808 3.870902 7.431225 2.584765 2.073611 34 H 3.408565 2.281846 6.347067 3.351357 2.059488 35 H 4.370559 4.965087 6.959023 2.509499 5.183329 36 H 4.781765 3.951893 5.468816 3.085940 5.178909 37 H 3.809005 4.631953 7.075532 3.833853 5.939644 38 H 5.231716 4.594307 6.399427 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873604 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460957 42 H 5.864605 3.388150 6.100480 4.883942 2.130337 43 H 2.453821 6.789148 11.090149 6.193773 6.699912 44 H 8.045491 6.330036 7.073704 4.634141 3.130760 45 H 4.441693 8.666976 12.657843 7.060160 7.985155 46 H 4.893055 7.386580 10.135363 3.942124 5.942248 47 H 6.784520 10.817284 14.517733 8.512139 9.637970 48 H 7.108815 9.843570 12.398713 6.192859 8.047506 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933854 2.250279 0.000000 9 N 7.605814 10.630809 12.598790 0.000000 10 C 3.215014 2.983340 4.495785 10.344972 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559847 12 C 3.543470 2.433346 3.607524 10.356030 1.545744 13 C 4.661411 3.415420 4.392585 11.794259 1.534859 14 C 3.023481 5.387401 7.021137 10.088726 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502452 4.282518 4.641598 12.885323 2.569405 17 C 5.495088 3.710593 4.731093 12.199180 2.548880 18 C 1.379797 5.995189 7.735620 6.861010 4.432523 19 C 6.832972 5.202638 5.187323 14.186491 3.859096 20 C 6.827683 4.728598 5.264741 13.556323 3.840253 21 C 6.021342 2.196512 1.319623 12.187639 3.601380 22 C 2.309339 6.495599 7.940832 7.767781 4.814545 23 C 7.381508 5.363375 5.456903 14.468208 4.325070 24 C 2.456619 6.692314 8.566933 5.386746 5.534372 25 C 6.387548 1.319986 1.353158 11.659568 4.129271 26 C 3.740779 7.885840 9.651157 4.826643 6.826382 27 C 2.828670 6.456233 8.512975 4.829998 5.574925 28 C 4.874028 8.728336 10.560928 3.505542 7.917665 29 C 4.211916 7.456882 9.528364 3.508449 6.863785 30 C 5.066707 8.540225 10.508235 2.591493 7.937988 31 C 6.466827 9.667200 11.640331 1.157089 9.257721 32 H 3.324383 4.975820 6.088879 10.928999 2.141264 33 H 2.921892 2.735605 4.161716 9.370454 2.157146 34 H 4.010929 3.305702 3.916771 11.028447 2.189815 35 H 2.789735 5.287378 7.162963 9.298826 2.822641 36 H 4.059120 5.511303 6.980793 11.047461 2.769218 37 H 3.259915 6.392846 7.979890 10.142301 3.499807 38 H 3.770638 1.950289 4.081803 9.653529 1.941776 39 H 5.273535 3.574487 4.984772 11.504367 2.711061 40 H 7.560410 6.030728 5.727850 15.020423 4.719814 41 H 7.576274 5.313141 5.863327 13.978919 4.712511 42 H 6.363923 3.225817 2.147385 12.788534 4.007220 43 H 3.351265 7.356623 8.685044 7.736101 5.834640 44 H 7.100952 2.100451 2.148387 11.829701 4.965673 45 H 4.100864 8.318318 9.928659 5.628261 7.126467 46 H 2.444743 5.689906 7.832260 5.650219 4.780690 47 H 5.840291 9.688362 11.446300 3.484483 8.901483 48 H 4.840822 7.570363 9.703603 3.489456 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422624 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900760 2.535537 3.615906 6.121884 5.427470 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939407 5.530789 7.036631 5.330405 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166608 6.682098 8.333414 6.593440 4.727560 27 C 5.211160 5.747870 7.034554 5.380253 4.114445 28 C 7.354621 7.797371 9.430518 7.667557 5.972631 29 C 6.571057 7.010579 8.300521 6.648692 5.498392 30 C 7.532646 7.944708 9.420309 7.695679 6.299093 31 C 8.911415 9.267240 10.721581 9.006374 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162070 4.168414 3.552925 1.089489 2.739092 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755748 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642335 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086880 2.874596 3.923988 6.397661 5.602758 43 H 4.950645 5.457033 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353406 6.877770 8.607189 6.892687 4.856996 46 H 4.553381 5.128106 6.179796 4.627249 3.701629 47 H 8.295336 8.709889 10.418299 8.638856 6.870418 48 H 7.031990 7.427444 8.542410 6.982356 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729303 4.310802 6.798864 4.487945 4.987981 22 C 6.646708 7.297453 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798465 1.474481 9.249583 9.165303 25 C 4.861952 4.345266 7.250921 5.529778 5.066682 26 C 9.112485 9.156483 2.509589 10.475904 10.518602 27 C 8.083722 7.567619 2.480818 9.389350 8.941240 28 C 10.302028 10.145721 3.778048 11.659431 11.522392 29 C 9.400974 8.732634 3.759061 10.690190 10.097028 30 C 10.435952 9.960615 4.269542 11.761412 11.335891 31 C 11.783961 11.180479 5.703927 13.095582 12.546956 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600774 5.458343 5.742156 34 H 2.888382 4.132013 4.740899 4.163709 5.122268 35 H 4.573337 3.848956 4.086574 5.597081 5.005704 36 H 3.398192 2.998778 5.344250 4.179512 3.846820 37 H 4.559791 4.625169 4.298080 5.519354 5.571654 38 H 4.022769 2.918532 4.926473 5.081354 4.236777 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660739 4.801622 7.060731 4.346287 5.358939 43 H 7.565809 8.337009 2.207954 8.900172 9.581539 44 H 5.748219 4.895788 7.966435 6.310731 5.522878 45 H 9.241567 9.551489 2.739008 10.604809 10.885634 46 H 7.313440 6.601671 2.664370 8.576628 7.966102 47 H 11.237185 11.178213 4.653450 12.602207 12.552813 48 H 9.734357 8.808969 4.626268 10.970959 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043310 8.835299 0.000000 24 C 7.775661 2.538227 9.791867 0.000000 25 C 2.087989 7.680937 5.595092 7.925374 0.000000 26 C 8.844697 3.029944 11.092071 1.398755 9.069889 27 C 7.889222 3.766726 9.742777 1.398227 7.678696 28 C 9.864775 4.410949 12.192865 2.419302 9.875393 29 C 9.015230 4.948614 10.974841 2.418631 8.610392 30 C 9.945667 5.212613 12.144153 2.795255 9.669851 31 C 11.167808 6.623555 13.418103 4.229659 10.739263 32 H 4.940911 4.218814 4.815518 5.690457 6.035509 33 H 3.203847 3.832670 6.120534 4.605623 3.871772 34 H 2.648081 4.578736 5.108106 5.994939 4.136968 35 H 6.393207 4.854219 5.749665 4.886785 6.519109 36 H 6.153591 5.777890 4.341760 6.391555 6.577656 37 H 7.003249 4.628220 5.943321 5.360818 7.591878 38 H 3.702626 5.675481 5.133692 5.598718 3.171079 39 H 4.708116 7.286805 3.369636 7.427934 4.306946 40 H 4.986898 8.486820 2.159289 9.959132 6.266775 41 H 5.781241 9.433179 2.138943 9.846517 5.544533 42 H 1.080659 6.923244 5.139267 8.155108 3.146952 43 H 7.607690 1.079181 9.805854 2.942459 8.489478 44 H 3.132014 8.509067 6.182848 8.500620 1.080530 45 H 9.029473 2.734907 11.337362 2.159061 9.482327 46 H 7.255390 4.024909 8.833428 2.140989 6.933427 47 H 10.735290 5.073702 13.185214 3.402323 10.807159 48 H 9.313718 5.888651 11.124704 3.401640 8.674795 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709581 4.866105 6.793963 6.099939 6.965702 34 H 7.037268 6.422641 8.245256 7.725875 8.553187 35 H 6.208873 4.685973 7.148640 5.868603 7.006722 36 H 7.673285 6.362461 8.730099 7.598724 8.701648 37 H 6.500627 5.568182 7.600434 6.816561 7.742323 38 H 6.934377 5.214794 7.774879 6.282921 7.495164 39 H 8.815333 7.018249 9.696785 8.090652 9.378234 40 H 11.126211 10.208074 12.358851 11.536319 12.551053 41 H 11.224215 9.494971 12.156479 10.573949 11.864476 42 H 9.154315 8.433568 10.255832 9.616190 10.469750 43 H 2.921024 4.307781 4.254801 5.307922 5.290331 44 H 9.644646 8.103569 10.338573 8.912532 10.006127 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282740 3.277210 0.000000 34 H 9.915848 2.613038 1.778631 0.000000 35 H 8.253176 3.057151 4.231621 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540448 1.774279 37 H 9.057418 2.480725 4.851979 4.875153 1.772862 38 H 8.660191 4.038193 2.586021 3.467530 3.459953 39 H 10.528903 4.291891 4.529121 4.591823 3.529980 40 H 13.912165 4.480255 6.133128 4.639569 6.470640 41 H 13.013093 5.771302 6.598840 6.124998 5.566014 42 H 11.739050 4.899321 3.588775 2.548361 6.825080 43 H 6.630671 5.153877 4.677168 5.364094 5.908643 44 H 10.977109 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841827 5.931451 7.069517 6.667507 46 H 4.598915 5.560683 4.360179 5.905383 3.838093 47 H 2.670947 8.953420 7.691473 9.091737 8.164373 48 H 2.672875 8.037527 6.577144 8.241435 6.090514 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128706 4.680005 2.435971 0.000000 40 H 4.990799 6.172179 6.056492 4.945695 0.000000 41 H 4.505568 6.271615 4.790543 2.501493 4.290932 42 H 6.420802 7.176782 4.530116 5.371940 4.624077 43 H 6.813188 5.588183 6.670875 8.347800 9.325434 44 H 7.261055 8.340702 3.696198 4.694895 7.081780 45 H 7.979211 6.701716 7.471958 9.321991 11.165787 46 H 5.535907 4.965275 4.288094 5.996059 9.448515 47 H 9.713292 8.508969 8.810411 10.755611 13.263515 48 H 7.846786 7.236304 6.354719 8.060400 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240429 0.000000 43 H 10.477867 7.589888 0.000000 44 H 5.812865 4.161989 9.319751 0.000000 45 H 11.661208 9.215389 2.264163 10.139471 0.000000 46 H 8.474610 7.866769 4.773334 7.333020 4.286455 47 H 13.207980 11.078403 4.708019 11.277678 2.455119 48 H 10.516635 10.006907 6.327839 8.855401 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992622530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2791 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3063 1933. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000000981 -0.000000672 2 9 0.000000131 -0.000000850 -0.000000213 3 9 0.000000009 0.000000210 -0.000000061 4 8 -0.000000071 0.000000461 0.000000146 5 7 0.000000017 -0.000000446 0.000000929 6 7 0.000000099 -0.000000028 -0.000000432 7 7 -0.000000171 0.000000171 0.000001163 8 7 -0.000000134 -0.000000412 0.000001615 9 7 -0.000000117 0.000001036 0.000000046 10 6 0.000000008 0.000000018 0.000000033 11 6 0.000000100 -0.000000179 -0.000000512 12 6 -0.000000008 -0.000000479 0.000000395 13 6 0.000000033 0.000000050 -0.000000031 14 6 0.000000079 0.000000325 -0.000000918 15 6 0.000000061 -0.000000320 -0.000000536 16 6 0.000000038 -0.000000387 -0.000000072 17 6 -0.000000129 0.000000520 0.000000022 18 6 0.000000112 -0.000000309 -0.000000483 19 6 0.000000034 -0.000000333 -0.000000157 20 6 -0.000000055 0.000000579 0.000000099 21 6 -0.000000145 -0.000000645 0.000001229 22 6 0.000000178 -0.000000778 -0.000000614 23 6 -0.000000023 0.000000158 -0.000000093 24 6 0.000000026 -0.000000018 -0.000000371 25 6 -0.000000186 -0.000000025 0.000001593 26 6 0.000000028 -0.000000262 -0.000000445 27 6 -0.000000047 0.000000476 -0.000000119 28 6 0.000000053 -0.000000013 -0.000000258 29 6 -0.000000158 0.000000772 -0.000000098 30 6 -0.000000056 0.000000524 -0.000000153 31 6 -0.000000024 0.000000831 -0.000000067 32 1 0.000000129 -0.000000470 -0.000000680 33 1 -0.000000002 -0.000000457 0.000000446 34 1 0.000000061 -0.000000838 0.000000286 35 1 0.000000017 0.000000650 -0.000000782 36 1 0.000000058 0.000000455 -0.000000929 37 1 0.000000126 0.000000217 -0.000001300 38 1 -0.000000117 0.000000472 0.000000562 39 1 -0.000000108 0.000000848 0.000000190 40 1 0.000000104 -0.000000668 -0.000000228 41 1 -0.000000127 0.000000954 0.000000145 42 1 -0.000000007 -0.000001065 0.000001105 43 1 0.000000198 -0.000001105 -0.000000644 44 1 -0.000000263 0.000000308 0.000001914 45 1 0.000000156 -0.000000655 -0.000000603 46 1 -0.000000047 0.000000685 -0.000000111 47 1 0.000000086 -0.000000174 -0.000000403 48 1 -0.000000132 0.000001177 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 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 42 74 76 93 DE= -1.91D-11 DEPred=-6.68D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00136 0.00306 0.00325 0.00424 0.00514 Eigenvalues --- 0.00927 0.01025 0.01170 0.01531 0.01711 Eigenvalues --- 0.01851 0.01914 0.02025 0.02103 0.02124 Eigenvalues --- 0.02173 0.02191 0.02200 0.02214 0.02228 Eigenvalues --- 0.02235 0.02237 0.02258 0.02270 0.02294 Eigenvalues --- 0.02304 0.02316 0.02351 0.02421 0.02510 Eigenvalues --- 0.02568 0.02833 0.02950 0.03881 0.04794 Eigenvalues --- 0.05010 0.05135 0.05473 0.05606 0.05665 Eigenvalues --- 0.05784 0.05970 0.06328 0.06547 0.07224 Eigenvalues --- 0.08009 0.08318 0.08463 0.09369 0.12307 Eigenvalues --- 0.13451 0.15184 0.15433 0.15982 0.15994 Eigenvalues --- 0.16002 0.16003 0.16008 0.16011 0.16021 Eigenvalues --- 0.16035 0.16108 0.16133 0.16830 0.17180 Eigenvalues --- 0.17947 0.19397 0.20702 0.21940 0.22220 Eigenvalues --- 0.22811 0.22950 0.23210 0.23969 0.24163 Eigenvalues --- 0.24466 0.24722 0.24873 0.24996 0.25154 Eigenvalues --- 0.25349 0.25841 0.26206 0.26993 0.27653 Eigenvalues --- 0.28096 0.28772 0.29548 0.30778 0.31690 Eigenvalues --- 0.32433 0.32770 0.34000 0.34567 0.34614 Eigenvalues --- 0.34778 0.34825 0.34955 0.35106 0.35241 Eigenvalues --- 0.35513 0.35550 0.35611 0.35636 0.35694 Eigenvalues --- 0.35756 0.35818 0.35925 0.36050 0.36203 Eigenvalues --- 0.36558 0.40698 0.42113 0.42651 0.42879 Eigenvalues --- 0.43272 0.44183 0.45091 0.46395 0.46685 Eigenvalues --- 0.47013 0.47113 0.47798 0.48128 0.48235 Eigenvalues --- 0.48906 0.49547 0.50151 0.51126 0.52633 Eigenvalues --- 0.52875 0.53453 0.55258 0.56508 0.61645 Eigenvalues --- 0.63785 0.66816 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.50721910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88240 0.11760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 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0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 0.00000 -0.00000 0.00000 -0.00000 2.10714 A73 2.07249 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0.00000 0.00000 -0.71853 D7 1.40387 0.00000 -0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00000 -0.00000 -0.99011 D11 1.09651 -0.00000 0.00000 -0.00000 -0.00000 1.09651 D12 -3.12425 0.00000 0.00000 -0.00000 -0.00000 -3.12425 D13 2.11075 -0.00000 0.00000 -0.00001 -0.00001 2.11075 D14 -2.08582 -0.00000 0.00000 -0.00001 -0.00001 -2.08582 D15 -0.02339 -0.00000 0.00000 -0.00001 -0.00001 -0.02340 D16 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D18 -3.11066 0.00000 -0.00000 0.00000 0.00000 -3.11066 D19 0.03582 0.00000 -0.00000 0.00000 0.00000 0.03582 D20 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 0.00000 -0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 0.00000 -0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 -0.00000 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0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13223 -0.00000 -0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 0.00000 0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 0.00000 0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02257 0.00000 0.00000 0.00000 0.00001 -3.02256 D90 0.11998 0.00000 0.00000 0.00000 0.00001 0.11998 D91 0.12573 0.00000 0.00000 0.00000 0.00001 0.12573 D92 -3.01491 0.00000 0.00000 0.00000 0.00001 -3.01491 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.020688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759746 2.566667 2 9 0 -3.543447 -1.055009 1.754650 3 9 0 -7.013406 -1.082254 -1.381408 4 8 0 -0.862329 0.244479 -1.287211 5 7 0 -2.099023 2.037832 0.691482 6 7 0 1.536900 -1.035412 0.247053 7 7 0 -1.809544 2.731372 -0.433520 8 7 0 -3.459852 3.749815 0.707976 9 7 0 8.612168 1.017439 -1.643659 10 6 0 -1.548991 -0.227376 -0.153783 11 6 0 -0.892899 -1.582425 0.254270 12 6 0 -1.400885 0.801087 0.990618 13 6 0 -3.031319 -0.457728 -0.478489 14 6 0 -0.803451 -2.536944 -0.940208 15 6 0 0.470511 -1.411107 0.874470 16 6 0 -3.957856 -0.859281 0.478597 17 6 0 -3.517291 -0.278527 -1.772414 18 6 0 2.641098 -0.992002 1.073311 19 6 0 -5.295856 -1.076200 0.211073 20 6 0 -4.853216 -0.484081 -2.093820 21 6 0 -3.086822 2.660107 1.352018 22 6 0 2.395868 -1.350550 2.367408 23 6 0 -5.720539 -0.879300 -1.091548 24 6 0 3.935182 -0.570503 0.506054 25 6 0 -2.652979 3.745241 -0.378289 26 6 0 5.119440 -0.637651 1.247364 27 6 0 3.985953 -0.089359 -0.805800 28 6 0 6.322554 -0.229873 0.699567 29 6 0 5.185185 0.320050 -1.363220 30 6 0 6.361197 0.252945 -0.611904 31 6 0 7.606797 0.676025 -1.183747 32 1 0 -1.543583 -2.021498 1.015024 33 1 0 -0.341148 1.025305 1.121045 34 1 0 -1.805790 0.414225 1.924123 35 1 0 -0.140026 -2.123286 -1.698984 36 1 0 -1.788613 -2.697631 -1.382191 37 1 0 -0.408849 -3.503379 -0.619113 38 1 0 -1.035535 1.201915 -1.363736 39 1 0 -2.814122 0.022689 -2.538477 40 1 0 -5.978578 -1.386712 0.991354 41 1 0 -5.223745 -0.343248 -3.101751 42 1 0 -3.491593 2.291184 2.283619 43 1 0 3.081605 -1.391260 3.199719 44 1 0 -2.680968 4.504529 -1.146563 45 1 0 5.108603 -1.019391 2.261937 46 1 0 3.068354 -0.041291 -1.378722 47 1 0 7.236042 -0.286096 1.280157 48 1 0 5.216734 0.693699 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629866 4.257932 6.293239 0.000000 5 N 5.098632 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122240 4.781452 7 N 5.972412 4.704380 6.520922 2.794752 1.352932 8 N 7.172580 4.918216 6.351548 4.797423 2.187009 9 N 9.349650 12.790720 15.768198 9.512656 11.010164 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691034 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118977 6.393304 2.803604 5.026878 15 C 1.748576 4.124728 7.823436 3.031549 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611619 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401699 5.638656 19 C 6.514870 2.335384 2.342223 4.862635 4.488622 20 C 7.391057 4.105141 2.351971 4.136254 4.658705 21 C 5.970966 3.764665 6.074121 4.212975 1.341372 22 C 1.717605 5.978150 10.132130 5.149389 5.873152 23 C 7.476089 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597607 11.121870 5.186145 6.576430 25 C 7.105466 5.327736 6.582118 4.035827 2.089622 26 C 4.709789 8.687757 12.422321 6.556201 7.718382 27 C 4.970124 8.011257 11.059072 4.883548 6.617683 28 C 6.082374 9.956507 13.524232 7.469594 8.721555 29 C 6.287466 9.370214 12.278942 6.048463 7.760944 30 C 6.764311 10.267098 13.463095 7.255028 8.744139 31 C 8.194884 11.660128 14.726879 8.480744 9.978674 32 H 2.772961 2.341069 6.045166 3.301370 4.109909 33 H 3.318807 3.870902 7.431225 2.584765 2.073611 34 H 3.408567 2.281846 6.347067 3.351357 2.059489 35 H 4.370559 4.965085 6.959020 2.509500 5.183329 36 H 4.781765 3.951889 5.468813 3.085942 5.178908 37 H 3.809005 4.631951 7.075530 3.833854 5.939644 38 H 5.231713 4.594307 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910536 2.573424 2.606446 5.833408 5.183471 41 H 8.348631 5.187932 2.590097 4.760245 5.460956 42 H 5.864611 3.388142 6.100465 4.883939 2.130337 43 H 2.453821 6.789153 11.090152 6.193770 6.699913 44 H 8.045490 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666982 12.657845 7.060159 7.985163 46 H 4.893055 7.386579 10.135359 3.942119 5.942246 47 H 6.784520 10.817289 14.517733 8.512138 9.637978 48 H 7.108815 9.843571 12.398708 6.192856 8.047505 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630808 12.598799 0.000000 10 C 3.215014 2.983342 4.495783 10.344972 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543472 2.433346 3.607524 10.356035 1.545744 13 C 4.661411 3.415423 4.392579 11.794258 1.534859 14 C 3.023480 5.387403 7.021133 10.088725 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502452 4.282522 4.641593 12.885324 2.569405 17 C 5.495086 3.710597 4.731085 12.199176 2.548880 18 C 1.379797 5.995187 7.735625 6.861010 4.432523 19 C 6.832973 5.202642 5.187316 14.186490 3.859096 20 C 6.827681 4.728602 5.264732 13.556319 3.840253 21 C 6.021346 2.196512 1.319623 12.187650 3.601377 22 C 2.309339 6.495597 7.940837 7.767781 4.814545 23 C 7.381507 5.363380 5.456894 14.468205 4.325070 24 C 2.456619 6.692313 8.566939 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659571 4.129271 26 C 3.740779 7.885842 9.651168 4.826644 6.826383 27 C 2.828670 6.456230 8.512977 4.829998 5.574924 28 C 4.874028 8.728337 10.560940 3.505542 7.917666 29 C 4.211916 7.456879 9.528368 3.508449 6.863784 30 C 5.066706 8.540224 10.508244 2.591493 7.937988 31 C 6.466827 9.667200 11.640340 1.157089 9.257721 32 H 3.324383 4.975820 6.088876 10.928999 2.141264 33 H 2.921896 2.735603 4.161718 9.370460 2.157146 34 H 4.010933 3.305702 3.916771 11.028453 2.189815 35 H 2.789733 5.287381 7.162961 9.298824 2.822641 36 H 4.059119 5.511306 6.980787 11.047459 2.769218 37 H 3.259915 6.392848 7.979887 10.142299 3.499807 38 H 3.770635 1.950290 4.081800 9.653526 1.941776 39 H 5.273533 3.574491 4.984765 11.504362 2.711061 40 H 7.560410 6.030732 5.727843 15.020423 4.719814 41 H 7.576272 5.313146 5.863318 13.978912 4.712511 42 H 6.363928 3.225817 2.147385 12.788548 4.007215 43 H 3.351265 7.356620 8.685050 7.736101 5.834640 44 H 7.100952 2.100451 2.148387 11.829701 4.965672 45 H 4.100863 8.318321 9.928673 5.628261 7.126468 46 H 2.444743 5.689899 7.832258 5.650219 4.780688 47 H 5.840291 9.688365 11.446314 3.484483 8.901485 48 H 4.840822 7.570358 9.703604 3.489457 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844195 4.480141 17 C 3.563010 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900758 2.535537 3.615900 6.121881 5.427472 22 C 3.916007 4.576071 6.192788 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939407 5.530793 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166607 6.682104 8.333415 6.593437 4.727560 27 C 5.211160 5.747872 7.034552 5.380253 4.114445 28 C 7.354621 7.797377 9.430518 7.667554 5.972631 29 C 6.571057 7.010582 8.300519 6.648692 5.498391 30 C 7.532646 7.944712 9.420308 7.695677 6.299093 31 C 8.911415 9.267245 10.721580 9.006373 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742486 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086877 2.874596 3.923979 6.397655 5.602760 43 H 4.950646 5.457035 7.195035 5.791826 3.496425 44 H 6.496963 4.463366 5.019268 7.290404 7.000795 45 H 6.353405 6.877778 8.607191 6.892683 4.856996 46 H 4.553381 5.128105 6.179793 4.627251 3.701629 47 H 8.295335 8.709896 10.418300 8.638853 6.870418 48 H 7.031990 7.427445 8.542407 6.982357 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310794 6.798871 4.487937 4.987973 22 C 6.646711 7.297453 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798463 1.474481 9.249584 9.165301 25 C 4.861952 4.345265 7.250922 5.529778 5.066681 26 C 9.112487 9.156481 2.509589 10.475906 10.518600 27 C 8.083722 7.567615 2.480818 9.389348 8.941236 28 C 10.302030 10.145719 3.778048 11.659432 11.522390 29 C 9.400973 8.732630 3.759061 10.690188 10.097023 30 C 10.435952 9.960612 4.269541 11.761412 11.335887 31 C 11.783961 11.180476 5.703927 13.095582 12.546951 32 H 2.732621 3.834486 4.309851 3.952148 4.793979 33 H 4.128557 4.489985 3.600777 5.458343 5.742156 34 H 2.888382 4.132012 4.740903 4.163709 5.122268 35 H 4.573335 3.848954 4.086573 5.597078 5.005701 36 H 3.398188 2.998778 5.344249 4.179508 3.846818 37 H 4.559789 4.625169 4.298079 5.519352 5.571653 38 H 4.022770 2.918534 4.926470 5.081355 4.236779 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660728 4.801612 7.060740 4.346273 5.358926 43 H 7.565812 8.337009 2.207954 8.900175 9.581540 44 H 5.748220 4.895788 7.966435 6.310733 5.522878 45 H 9.241570 9.551488 2.739008 10.604812 10.885633 46 H 7.313438 6.601666 2.664370 8.576625 7.966097 47 H 11.237188 11.178212 4.653450 12.602209 12.552811 48 H 9.734355 8.808964 4.626268 10.970956 10.142636 21 22 23 24 25 21 C 0.000000 22 C 6.868499 0.000000 23 C 5.043301 8.835300 0.000000 24 C 7.775669 2.538227 9.791866 0.000000 25 C 2.087989 7.680937 5.595091 7.925375 0.000000 26 C 8.844709 3.029945 11.092071 1.398755 9.069894 27 C 7.889226 3.766726 9.742774 1.398227 7.678694 28 C 9.864787 4.410949 12.192865 2.419302 9.875398 29 C 9.015235 4.948613 10.974838 2.418631 8.610391 30 C 9.945676 5.212613 12.144151 2.795255 9.669854 31 C 11.167818 6.623555 13.418101 4.229659 10.739266 32 H 4.940908 4.218814 4.815519 5.690457 6.035508 33 H 3.203849 3.832671 6.120534 4.605628 3.871772 34 H 2.648081 4.578740 5.108106 5.994945 4.136968 35 H 6.393204 4.854218 5.749661 4.886783 6.519109 36 H 6.153584 5.777890 4.341757 6.391554 6.577655 37 H 7.003245 4.628220 5.943319 5.360817 7.591877 38 H 3.702624 5.675477 5.133694 5.598715 3.171078 39 H 4.708108 7.286803 3.369636 7.427930 4.306944 40 H 4.986890 8.486824 2.159289 9.959134 6.266775 41 H 5.781232 9.433179 2.138943 9.846514 5.544531 42 H 1.080659 6.923254 5.139253 8.155119 3.146953 43 H 7.607697 1.079181 9.805857 2.942459 8.489478 44 H 3.132014 8.509066 6.182850 8.500620 1.080530 45 H 9.029488 2.734908 11.337364 2.159061 9.482335 46 H 7.255389 4.024908 8.833424 2.140989 6.933422 47 H 10.735305 5.073702 13.185214 3.402323 10.807167 48 H 9.313720 5.888650 11.124700 3.401640 8.674791 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511005 8.384840 33 H 5.709588 4.866108 6.793971 6.099943 6.965707 34 H 7.037275 6.422644 8.245264 7.725879 8.553194 35 H 6.208869 4.685973 7.148637 5.868603 7.006720 36 H 7.673283 6.362461 8.730096 7.598724 8.701646 37 H 6.500623 5.568183 7.600430 6.816561 7.742322 38 H 6.934375 5.214789 7.774877 6.282916 7.495161 39 H 8.815330 7.018244 9.696781 8.090646 9.378229 40 H 11.126214 10.208073 12.358854 11.536319 12.551054 41 H 11.224212 9.494966 12.156475 10.573943 11.864471 42 H 9.154331 8.433575 10.255849 9.616198 10.469763 43 H 2.921025 4.307780 4.254801 5.307922 5.290331 44 H 9.644649 8.103565 10.338577 8.912528 10.006127 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277208 0.000000 34 H 9.915855 2.613036 1.778631 0.000000 35 H 8.253174 3.057151 4.231623 4.726588 0.000000 36 H 9.984721 2.502766 4.713979 4.540447 1.774279 37 H 9.057417 2.480725 4.851979 4.875152 1.772862 38 H 8.660188 4.038193 2.586020 3.467530 3.459955 39 H 10.528898 4.291892 4.529121 4.591822 3.529979 40 H 13.912166 4.480256 6.133128 4.639568 6.470637 41 H 13.013088 5.771304 6.598840 6.124998 5.566012 42 H 11.739063 4.899316 3.588779 2.548362 6.825076 43 H 6.630671 5.153878 4.677169 5.364098 5.908643 44 H 10.977109 6.968150 4.766739 5.188992 7.119655 45 H 4.581282 6.841827 5.931459 7.069526 6.667502 46 H 4.598915 5.560683 4.360179 5.905383 3.838096 47 H 2.670947 8.953420 7.691482 9.091747 8.164370 48 H 2.672875 8.037528 6.577146 8.241438 6.090515 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990795 6.172176 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790546 2.501493 4.290932 42 H 6.420793 7.176776 4.530113 5.371931 4.624064 43 H 6.813188 5.588183 6.670871 8.347798 9.325439 44 H 7.261055 8.340702 3.696197 4.694895 7.081782 45 H 7.979207 6.701710 7.471957 9.321989 11.165791 46 H 5.535908 4.965279 4.288087 5.996053 9.448513 47 H 9.713289 8.508965 8.810410 10.755608 13.263519 48 H 7.846786 7.236307 6.354713 8.060393 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240416 0.000000 43 H 10.477867 7.589899 0.000000 44 H 5.812866 4.161989 9.319750 0.000000 45 H 11.661206 9.215408 2.264165 10.139476 0.000000 46 H 8.474604 7.866771 4.773333 7.333013 4.286455 47 H 13.207977 11.078423 4.708020 11.277683 2.455119 48 H 10.516627 10.006912 6.327838 8.855395 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992962216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2489 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000966 -0.000000643 2 9 0.000000141 -0.000000856 -0.000000165 3 9 0.000000009 0.000000216 -0.000000049 4 8 -0.000000092 0.000000440 0.000000160 5 7 0.000000036 -0.000000342 0.000000813 6 7 0.000000141 -0.000000009 -0.000000368 7 7 -0.000000362 0.000000104 0.000000944 8 7 -0.000000061 -0.000000338 0.000001665 9 7 -0.000000159 0.000001033 0.000000085 10 6 0.000000081 -0.000000021 0.000000045 11 6 0.000000106 -0.000000144 -0.000000572 12 6 0.000000026 -0.000000547 0.000000398 13 6 0.000000103 0.000000082 -0.000000046 14 6 0.000000072 0.000000345 -0.000000899 15 6 0.000000069 -0.000000338 -0.000000563 16 6 0.000000044 -0.000000410 0.000000001 17 6 -0.000000182 0.000000522 -0.000000053 18 6 0.000000140 -0.000000258 -0.000000485 19 6 -0.000000101 -0.000000332 -0.000000239 20 6 -0.000000074 0.000000569 0.000000120 21 6 -0.000000177 -0.000000552 0.000001355 22 6 0.000000199 -0.000000807 -0.000000697 23 6 0.000000042 0.000000176 -0.000000097 24 6 0.000000015 -0.000000029 -0.000000381 25 6 -0.000000065 -0.000000152 0.000001658 26 6 -0.000000088 -0.000000241 -0.000000488 27 6 -0.000000062 0.000000400 -0.000000005 28 6 0.000000025 -0.000000013 -0.000000155 29 6 -0.000000258 0.000000746 -0.000000181 30 6 -0.000000108 0.000000511 -0.000000111 31 6 0.000000189 0.000000895 -0.000000186 32 1 0.000000115 -0.000000493 -0.000000667 33 1 0.000000005 -0.000000436 0.000000451 34 1 0.000000044 -0.000000845 0.000000317 35 1 0.000000021 0.000000649 -0.000000785 36 1 0.000000039 0.000000442 -0.000000944 37 1 0.000000139 0.000000211 -0.000001309 38 1 -0.000000128 0.000000483 0.000000565 39 1 -0.000000113 0.000000841 0.000000182 40 1 0.000000119 -0.000000665 -0.000000218 41 1 -0.000000104 0.000000953 0.000000171 42 1 0.000000001 -0.000001066 0.000001155 43 1 0.000000190 -0.000001111 -0.000000638 44 1 -0.000000283 0.000000294 0.000001921 45 1 0.000000162 -0.000000616 -0.000000580 46 1 -0.000000024 0.000000652 -0.000000138 47 1 0.000000108 -0.000000127 -0.000000382 48 1 -0.000000103 0.000001152 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000084 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 42 74 76 94 DE= 4.05D-11 DEPred=-1.02D-12 R=-3.97D+01 Trust test=-3.97D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00073 0.00327 0.00337 0.00465 0.00615 Eigenvalues --- 0.00910 0.01036 0.01150 0.01532 0.01712 Eigenvalues --- 0.01853 0.01967 0.02022 0.02109 0.02124 Eigenvalues --- 0.02174 0.02192 0.02202 0.02214 0.02230 Eigenvalues --- 0.02234 0.02237 0.02258 0.02270 0.02291 Eigenvalues --- 0.02304 0.02316 0.02347 0.02426 0.02504 Eigenvalues --- 0.02567 0.02890 0.03024 0.03889 0.04586 Eigenvalues --- 0.04940 0.05162 0.05487 0.05603 0.05693 Eigenvalues --- 0.05865 0.05921 0.06298 0.06593 0.07062 Eigenvalues --- 0.07469 0.08411 0.08535 0.09422 0.12420 Eigenvalues --- 0.14157 0.15192 0.15440 0.15969 0.15995 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16023 Eigenvalues --- 0.16043 0.16112 0.16124 0.16856 0.17088 Eigenvalues --- 0.18021 0.19471 0.20277 0.22008 0.22232 Eigenvalues --- 0.22815 0.23176 0.23243 0.24084 0.24167 Eigenvalues --- 0.24488 0.24757 0.24885 0.25037 0.25194 Eigenvalues --- 0.25438 0.25837 0.26197 0.27019 0.27923 Eigenvalues --- 0.27998 0.28739 0.29301 0.30261 0.31686 Eigenvalues --- 0.32386 0.32748 0.34035 0.34563 0.34636 Eigenvalues --- 0.34784 0.34844 0.34956 0.35157 0.35321 Eigenvalues --- 0.35514 0.35549 0.35598 0.35637 0.35698 Eigenvalues --- 0.35738 0.35769 0.35896 0.36023 0.36215 Eigenvalues --- 0.36440 0.40781 0.42403 0.42751 0.42892 Eigenvalues --- 0.43216 0.44293 0.45265 0.46325 0.46533 Eigenvalues --- 0.47004 0.47105 0.47748 0.48124 0.48200 Eigenvalues --- 0.49058 0.49586 0.50489 0.51060 0.52431 Eigenvalues --- 0.52916 0.53518 0.55265 0.56641 0.61565 Eigenvalues --- 0.63571 0.66744 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.26580327D-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: 0.26267 0.73733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 -0.00000 0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.568697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759753 2.566661 2 9 0 -3.543442 -1.055005 1.754653 3 9 0 -7.013412 -1.082250 -1.381394 4 8 0 -0.862332 0.244474 -1.287219 5 7 0 -2.099018 2.037831 0.691476 6 7 0 1.536899 -1.035415 0.247049 7 7 0 -1.809549 2.731365 -0.433532 8 7 0 -3.459835 3.749822 0.707982 9 7 0 8.612168 1.017452 -1.643645 10 6 0 -1.548991 -0.227379 -0.153789 11 6 0 -0.892900 -1.582429 0.254264 12 6 0 -1.400879 0.801085 0.990610 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803452 -2.536947 -0.940216 15 6 0 0.470509 -1.411112 0.874465 16 6 0 -3.957855 -0.859279 0.478601 17 6 0 -3.517297 -0.278530 -1.772413 18 6 0 2.641096 -0.992006 1.073310 19 6 0 -5.295857 -1.076196 0.211081 20 6 0 -4.853223 -0.484083 -2.093815 21 6 0 -3.086803 2.660114 1.352023 22 6 0 2.395865 -1.350556 2.367406 23 6 0 -5.720544 -0.879298 -1.091539 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652977 3.745239 -0.378294 26 6 0 5.119436 -0.637648 1.247368 27 6 0 3.985953 -0.089360 -0.805799 28 6 0 6.322551 -0.229867 0.699574 29 6 0 5.185185 0.320053 -1.363215 30 6 0 6.361196 0.252952 -0.611897 31 6 0 7.606796 0.676035 -1.183736 32 1 0 -1.543585 -2.021502 1.015016 33 1 0 -0.341142 1.025301 1.121032 34 1 0 -1.805781 0.414224 1.924117 35 1 0 -0.140026 -2.123289 -1.698991 36 1 0 -1.788613 -2.697632 -1.382200 37 1 0 -0.408851 -3.503382 -0.619122 38 1 0 -1.035541 1.201909 -1.363747 39 1 0 -2.814130 0.022683 -2.538479 40 1 0 -5.978577 -1.386705 0.991365 41 1 0 -5.223755 -0.343251 -3.101745 42 1 0 -3.491564 2.291198 2.283631 43 1 0 3.081601 -1.391267 3.199717 44 1 0 -2.680972 4.504524 -1.146570 45 1 0 5.108598 -1.019388 2.261941 46 1 0 3.068356 -0.041294 -1.378723 47 1 0 7.236037 -0.286087 1.280167 48 1 0 5.216736 0.693702 -2.380214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629869 4.257932 6.293239 0.000000 5 N 5.098632 3.575241 6.179237 2.942916 0.000000 6 N 2.557510 5.299351 8.704128 3.122244 4.781448 7 N 5.972416 4.704375 6.520912 2.794750 1.352932 8 N 7.172576 4.918219 6.351561 4.797428 2.187009 9 N 9.349650 12.790714 15.768205 9.512659 11.010153 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390539 3.840854 12 C 3.691033 2.935883 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909399 4.118982 6.393309 2.803601 5.026878 15 C 1.748576 4.124724 7.823435 3.031552 4.304784 16 C 5.218954 1.355860 3.584093 3.730772 3.448745 17 C 6.256457 3.611619 3.608557 2.749143 3.667124 18 C 2.536731 6.222275 9.962090 4.401703 5.638651 19 C 6.514863 2.335384 2.342223 4.862635 4.488622 20 C 7.391054 4.105141 2.351971 4.136255 4.658706 21 C 5.970961 3.764671 6.074136 4.212979 1.341372 22 C 1.717605 5.978142 10.132126 5.149393 5.873149 23 C 7.476084 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597600 11.121871 5.186149 6.576423 25 C 7.105468 5.327733 6.582117 4.035829 2.089622 26 C 4.709789 8.687749 12.422322 6.556205 7.718373 27 C 4.970124 8.011253 11.059077 4.883552 6.617677 28 C 6.082373 9.956499 13.524234 7.469598 8.721544 29 C 6.287466 9.370209 12.278948 6.048467 7.760936 30 C 6.764311 10.267092 13.463099 7.255032 8.744129 31 C 8.194884 11.660122 14.726885 8.480748 9.978663 32 H 2.772960 2.341070 6.045163 3.301370 4.109912 33 H 3.318810 3.870902 7.431225 2.584765 2.073611 34 H 3.408563 2.281846 6.347067 3.351357 2.059488 35 H 4.370559 4.965090 6.959028 2.509498 5.183328 36 H 4.781765 3.951897 5.468819 3.085936 5.178909 37 H 3.809005 4.631956 7.075533 3.833852 5.939644 38 H 5.231718 4.594306 6.399425 0.975981 2.460425 39 H 6.470621 4.486010 4.493740 2.329025 3.873605 40 H 6.910528 2.573424 2.606446 5.833408 5.183470 41 H 8.348628 5.187932 2.590097 4.760245 5.460958 42 H 5.864601 3.388154 6.100490 4.883945 2.130338 43 H 2.453821 6.789144 11.090147 6.193775 6.699910 44 H 8.045493 6.330033 7.073699 4.634141 3.130760 45 H 4.441693 8.666973 12.657843 7.060163 7.985154 46 H 4.893055 7.386577 10.135366 3.942124 5.942241 47 H 6.784519 10.817280 14.517734 8.512141 9.637967 48 H 7.108815 9.843568 12.398717 6.192860 8.047497 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605815 10.630807 12.598780 0.000000 10 C 3.215014 2.983339 4.495787 10.344971 0.000000 11 C 2.490622 4.463421 5.935311 10.035325 1.559847 12 C 3.543467 2.433346 3.607524 10.356024 1.545744 13 C 4.661412 3.415416 4.392588 11.794260 1.534859 14 C 3.023481 5.387399 7.021139 10.088729 2.551157 15 C 1.293053 4.906082 6.489265 8.861456 2.556739 16 C 5.502451 4.282514 4.641600 12.885322 2.569405 17 C 5.495089 3.710590 4.731097 12.199184 2.548880 18 C 1.379797 5.995190 7.735616 6.861010 4.432522 19 C 6.832972 5.202633 5.187325 14.186491 3.859096 20 C 6.827684 4.728594 5.264746 13.556328 3.840253 21 C 6.021339 2.196512 1.319623 12.187628 3.601382 22 C 2.309339 6.495601 7.940829 7.767780 4.814544 23 C 7.381509 5.363371 5.456907 14.468211 4.325070 24 C 2.456619 6.692315 8.566927 5.386746 5.534371 25 C 6.387548 1.319986 1.353158 11.659564 4.129272 26 C 3.740779 7.885842 9.651152 4.826644 6.826382 27 C 2.828670 6.456231 8.512968 4.829998 5.574924 28 C 4.874028 8.728337 10.560922 3.505542 7.917664 29 C 4.211916 7.456879 9.528355 3.508449 6.863784 30 C 5.066707 8.540224 10.508227 2.591494 7.937987 31 C 6.466827 9.667199 11.640322 1.157089 9.257720 32 H 3.324383 4.975819 6.088881 10.929000 2.141265 33 H 2.921889 2.735607 4.161715 9.370446 2.157146 34 H 4.010925 3.305702 3.916771 11.028439 2.189815 35 H 2.789735 5.287377 7.162965 9.298829 2.822641 36 H 4.059120 5.511299 6.980796 11.047464 2.769217 37 H 3.259917 6.392845 7.979892 10.142306 3.499807 38 H 3.770640 1.950288 4.081804 9.653531 1.941776 39 H 5.273537 3.574485 4.984778 11.504372 2.711062 40 H 7.560409 6.030724 5.727851 15.020422 4.719814 41 H 7.576276 5.313137 5.863333 13.978925 4.712511 42 H 6.363918 3.225818 2.147385 12.788520 4.007223 43 H 3.351265 7.356625 8.685040 7.736101 5.834639 44 H 7.100953 2.100451 2.148387 11.829699 4.965672 45 H 4.100863 8.318322 9.928656 5.628261 7.126467 46 H 2.444743 5.689901 7.832252 5.650220 4.780689 47 H 5.840291 9.688365 11.446294 3.484483 8.901483 48 H 4.840822 7.570358 9.703593 3.489457 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844200 4.480139 17 C 3.563009 3.644049 1.393744 3.627390 4.918466 18 C 3.675400 4.422621 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862199 5.814054 20 C 4.733286 4.804583 2.435015 4.684622 6.165403 21 C 4.900762 2.535537 3.615910 6.121887 5.427469 22 C 3.916007 4.576067 6.192786 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191194 6.517449 24 C 4.939407 5.530785 7.036631 5.330406 3.584172 25 C 5.646420 3.479898 4.221152 6.572851 6.157396 26 C 6.166608 6.682095 8.333414 6.593440 4.727560 27 C 5.211161 5.747864 7.034554 5.380255 4.114445 28 C 7.354621 7.797367 9.430518 7.667558 5.972631 29 C 6.571057 7.010573 8.300521 6.648695 5.498392 30 C 7.532647 7.944702 9.420310 7.695681 6.299093 31 C 8.911416 9.267234 10.721582 9.006377 7.714853 32 H 1.093124 2.826298 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834567 4.233023 3.100826 35 H 2.162070 4.168413 3.552927 1.089489 2.739092 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755750 39 H 3.750590 3.880420 2.126387 3.626152 4.949021 40 H 5.142542 5.073632 3.421957 5.642338 6.450191 41 H 5.617354 5.715878 3.420722 5.387355 7.026750 42 H 5.086883 2.874596 3.923995 6.397665 5.602756 43 H 4.950645 5.457031 7.195033 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290403 7.000797 45 H 6.353406 6.877769 8.607189 6.892686 4.856996 46 H 4.553382 5.128099 6.179797 4.627252 3.701630 47 H 8.295336 8.709886 10.418300 8.638857 6.870418 48 H 7.031991 7.427437 8.542411 6.982360 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821510 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729306 4.310808 6.798859 4.487949 4.987988 22 C 6.646706 7.297453 1.365057 7.992971 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798467 1.474481 9.249582 9.165305 25 C 4.861950 4.345266 7.250921 5.529776 5.066682 26 C 9.112483 9.156485 2.509589 10.475903 10.518603 27 C 8.083722 7.567622 2.480818 9.389350 8.941243 28 C 10.302026 10.145723 3.778048 11.659430 11.522394 29 C 9.400973 8.732637 3.759061 10.690190 10.097032 30 C 10.435951 9.960618 4.269541 11.761412 11.335894 31 C 11.783960 11.180482 5.703928 13.095582 12.546959 32 H 2.732620 3.834483 4.309851 3.952147 4.793975 33 H 4.128556 4.489985 3.600770 5.458343 5.742157 34 H 2.888382 4.132013 4.740894 4.163709 5.122269 35 H 4.573341 3.848959 4.086574 5.597085 5.005707 36 H 3.398196 2.998778 5.344251 4.179516 3.846820 37 H 4.559793 4.625169 4.298082 5.519356 5.571654 38 H 4.022768 2.918531 4.926476 5.081352 4.236775 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660747 4.801631 7.060724 4.346295 5.358949 43 H 7.565806 8.337008 2.207954 8.900169 9.581539 44 H 5.748216 4.895787 7.966437 6.310727 5.522875 45 H 9.241565 9.551490 2.739007 10.604807 10.885635 46 H 7.313439 6.601674 2.664370 8.576628 7.966105 47 H 11.237183 11.178216 4.653450 12.602205 12.552815 48 H 9.734357 8.808972 4.626268 10.970960 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043315 8.835297 0.000000 24 C 7.775654 2.538227 9.791867 0.000000 25 C 2.087989 7.680937 5.595090 7.925372 0.000000 26 C 8.844691 3.029944 11.092072 1.398755 9.069889 27 C 7.889213 3.766726 9.742779 1.398227 7.678692 28 C 9.864767 4.410949 12.192866 2.419302 9.875392 29 C 9.015220 4.948613 10.974843 2.418631 8.610387 30 C 9.945657 5.212613 12.144155 2.795255 9.669848 31 C 11.167797 6.623555 13.418105 4.229659 10.739259 32 H 4.940914 4.218813 4.815516 5.690457 6.035509 33 H 3.203846 3.832669 6.120534 4.605618 3.871773 34 H 2.648080 4.578732 5.108106 5.994933 4.136967 35 H 6.393209 4.854219 5.749669 4.886786 6.519109 36 H 6.153594 5.777890 4.341762 6.391556 6.577655 37 H 7.003251 4.628221 5.943322 5.360821 7.591878 38 H 3.702627 5.675484 5.133690 5.598721 3.171080 39 H 4.708121 7.286806 3.369636 7.427937 4.306948 40 H 4.986901 8.486817 2.159289 9.959130 6.266772 41 H 5.781247 9.433180 2.138943 9.846520 5.544532 42 H 1.080659 6.923237 5.139277 8.155099 3.146953 43 H 7.607685 1.079181 9.805852 2.942459 8.489478 44 H 3.132014 8.509069 6.182844 8.500621 1.080530 45 H 9.029468 2.734907 11.337362 2.159061 9.482329 46 H 7.255381 4.024909 8.833430 2.140989 6.933422 47 H 10.735283 5.073702 13.185215 3.402323 10.807159 48 H 9.313707 5.888650 11.124707 3.401640 8.674788 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809176 6.133867 8.073757 7.511006 8.384840 33 H 5.709577 4.866097 6.793959 6.099930 6.965695 34 H 7.037262 6.422634 8.245250 7.725868 8.553180 35 H 6.208873 4.685975 7.148641 5.868606 7.006724 36 H 7.673286 6.362464 8.730100 7.598727 8.701650 37 H 6.500628 5.568186 7.600436 6.816566 7.742327 38 H 6.934381 5.214795 7.774882 6.282922 7.495166 39 H 8.815336 7.018253 9.696789 8.090656 9.378239 40 H 11.126208 10.208073 12.358849 11.536319 12.551052 41 H 11.224217 9.494975 12.156482 10.573954 11.864480 42 H 9.154305 8.433558 10.255820 9.616178 10.469738 43 H 2.921024 4.307780 4.254800 5.307922 5.290331 44 H 9.644649 8.103567 10.338575 8.912529 10.006126 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282732 3.277212 0.000000 34 H 9.915841 2.613040 1.778631 0.000000 35 H 8.253179 3.057151 4.231619 4.726587 0.000000 36 H 9.984725 2.502766 4.713977 4.540449 1.774279 37 H 9.057423 2.480725 4.851978 4.875153 1.772862 38 H 8.660192 4.038193 2.586022 3.467531 3.459952 39 H 10.528908 4.291889 4.529121 4.591823 3.529981 40 H 13.912164 4.480255 6.133128 4.639569 6.470644 41 H 13.013099 5.771300 6.598841 6.124999 5.566017 42 H 11.739036 4.899325 3.588773 2.548361 6.825084 43 H 6.630670 5.153877 4.677167 5.364089 5.908643 44 H 10.977107 6.968151 4.766741 5.188991 7.119654 45 H 4.581282 6.841826 5.931449 7.069513 6.667506 46 H 4.598915 5.560684 4.360169 5.905376 3.838097 47 H 2.670947 8.953420 7.691469 9.091732 8.164374 48 H 2.672875 8.037528 6.577134 8.241427 6.090518 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971634 4.804890 0.000000 39 H 3.128702 4.680004 2.435970 0.000000 40 H 4.990805 6.172182 6.056490 4.945695 0.000000 41 H 4.505568 6.271614 4.790542 2.501493 4.290932 42 H 6.420809 7.176785 4.530118 5.371948 4.624085 43 H 6.813188 5.588184 6.670878 8.347801 9.325430 44 H 7.261052 8.340701 3.696198 4.694895 7.081775 45 H 7.979210 6.701716 7.471962 9.321994 11.165784 46 H 5.535910 4.965281 4.288093 5.996063 9.448515 47 H 9.713293 8.508971 8.810415 10.755615 13.263513 48 H 7.846789 7.236310 6.354718 8.060405 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240440 0.000000 43 H 10.477866 7.589878 0.000000 44 H 5.812863 4.161989 9.319754 0.000000 45 H 11.661210 9.215380 2.264163 10.139475 0.000000 46 H 8.474614 7.866759 4.773333 7.333016 4.286455 47 H 13.207984 11.078391 4.708018 11.277681 2.455119 48 H 10.516640 10.006894 6.327838 8.855396 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993063026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000000985 -0.000000666 2 9 0.000000111 -0.000000851 -0.000000257 3 9 -0.000000056 0.000000198 -0.000000099 4 8 -0.000000099 0.000000476 0.000000184 5 7 -0.000000145 -0.000000412 0.000001059 6 7 -0.000000068 -0.000000052 -0.000000470 7 7 -0.000000016 0.000000013 0.000001361 8 7 -0.000000169 -0.000000517 0.000001673 9 7 -0.000000159 0.000001013 0.000000054 10 6 -0.000000078 0.000000003 0.000000009 11 6 0.000000064 -0.000000147 -0.000000504 12 6 -0.000000038 -0.000000383 0.000000384 13 6 -0.000000117 -0.000000024 0.000000101 14 6 0.000000068 0.000000319 -0.000000905 15 6 0.000000164 -0.000000288 -0.000000595 16 6 0.000000103 -0.000000321 -0.000000313 17 6 0.000000031 0.000000515 0.000000214 18 6 0.000000049 -0.000000328 -0.000000440 19 6 0.000000174 -0.000000330 -0.000000095 20 6 -0.000000052 0.000000603 -0.000000004 21 6 0.000000018 -0.000000737 0.000001057 22 6 0.000000122 -0.000000824 -0.000000506 23 6 -0.000000053 0.000000115 0.000000083 24 6 0.000000073 -0.000000005 -0.000000348 25 6 -0.000000307 0.000000157 0.000001544 26 6 0.000000195 -0.000000249 -0.000000414 27 6 -0.000000019 0.000000538 -0.000000266 28 6 0.000000045 0.000000045 -0.000000428 29 6 0.000000017 0.000000772 -0.000000037 30 6 -0.000000054 0.000000513 -0.000000122 31 6 -0.000000130 0.000000796 -0.000000012 32 1 0.000000154 -0.000000456 -0.000000686 33 1 -0.000000002 -0.000000468 0.000000447 34 1 0.000000094 -0.000000814 0.000000236 35 1 0.000000016 0.000000644 -0.000000779 36 1 0.000000075 0.000000451 -0.000000925 37 1 0.000000131 0.000000212 -0.000001308 38 1 -0.000000094 0.000000462 0.000000530 39 1 -0.000000114 0.000000866 0.000000153 40 1 0.000000104 -0.000000667 -0.000000254 41 1 -0.000000151 0.000000963 0.000000093 42 1 0.000000000 -0.000001049 0.000001020 43 1 0.000000208 -0.000001103 -0.000000642 44 1 -0.000000253 0.000000339 0.000001891 45 1 0.000000134 -0.000000647 -0.000000577 46 1 -0.000000095 0.000000663 -0.000000122 47 1 0.000000038 -0.000000166 -0.000000406 48 1 -0.000000149 0.000001147 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000045 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 42 74 76 95 DE= 3.14D-11 DEPred=-1.57D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00129 0.00289 0.00328 0.00458 0.00550 Eigenvalues --- 0.00931 0.01025 0.01184 0.01531 0.01710 Eigenvalues --- 0.01853 0.01955 0.02021 0.02104 0.02124 Eigenvalues --- 0.02173 0.02192 0.02201 0.02214 0.02229 Eigenvalues --- 0.02234 0.02237 0.02258 0.02271 0.02292 Eigenvalues --- 0.02304 0.02316 0.02350 0.02428 0.02505 Eigenvalues --- 0.02566 0.02875 0.02951 0.03910 0.04900 Eigenvalues --- 0.04936 0.05060 0.05492 0.05604 0.05685 Eigenvalues --- 0.05866 0.05944 0.06343 0.06549 0.07218 Eigenvalues --- 0.07579 0.08410 0.08481 0.09420 0.12335 Eigenvalues --- 0.14186 0.15184 0.15369 0.15968 0.15995 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16023 Eigenvalues --- 0.16039 0.16090 0.16127 0.16823 0.17118 Eigenvalues --- 0.18025 0.19432 0.20537 0.21995 0.22235 Eigenvalues --- 0.22824 0.23123 0.23217 0.24028 0.24155 Eigenvalues --- 0.24467 0.24756 0.24879 0.25016 0.25192 Eigenvalues --- 0.25417 0.25828 0.26236 0.27047 0.27676 Eigenvalues --- 0.28008 0.28782 0.29483 0.30563 0.31654 Eigenvalues --- 0.32419 0.32727 0.34044 0.34569 0.34637 Eigenvalues --- 0.34774 0.34803 0.34951 0.35116 0.35267 Eigenvalues --- 0.35513 0.35545 0.35589 0.35634 0.35694 Eigenvalues --- 0.35754 0.35798 0.35901 0.36011 0.36201 Eigenvalues --- 0.36540 0.40754 0.42419 0.42628 0.42865 Eigenvalues --- 0.43258 0.44287 0.45136 0.46374 0.46672 Eigenvalues --- 0.47045 0.47115 0.47765 0.48140 0.48152 Eigenvalues --- 0.48960 0.49484 0.50333 0.51154 0.52500 Eigenvalues --- 0.52908 0.53375 0.55278 0.56696 0.61847 Eigenvalues --- 0.63571 0.66819 1.30186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.05940444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28644134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.021859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759745 2.566668 2 9 0 -3.543450 -1.055013 1.754648 3 9 0 -7.013402 -1.082256 -1.381418 4 8 0 -0.862327 0.244485 -1.287204 5 7 0 -2.099027 2.037833 0.691489 6 7 0 1.536901 -1.035408 0.247054 7 7 0 -1.809537 2.731380 -0.433506 8 7 0 -3.459867 3.749806 0.707972 9 7 0 8.612170 1.017427 -1.643669 10 6 0 -1.548991 -0.227372 -0.153779 11 6 0 -0.892898 -1.582422 0.254274 12 6 0 -1.400888 0.801088 0.990625 13 6 0 -3.031317 -0.457725 -0.478489 14 6 0 -0.803451 -2.536941 -0.940204 15 6 0 0.470512 -1.411104 0.874473 16 6 0 -3.957857 -0.859282 0.478595 17 6 0 -3.517288 -0.278521 -1.772413 18 6 0 2.641100 -0.992000 1.073312 19 6 0 -5.295856 -1.076203 0.211067 20 6 0 -4.853211 -0.484077 -2.093824 21 6 0 -3.086839 2.660098 1.352014 22 6 0 2.395871 -1.350550 2.367408 23 6 0 -5.720536 -0.879300 -1.091554 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652979 3.745244 -0.378282 26 6 0 5.119440 -0.637641 1.247365 27 6 0 3.985955 -0.089371 -0.805806 28 6 0 6.322555 -0.229865 0.699565 29 6 0 5.185187 0.320036 -1.363228 30 6 0 6.361199 0.252940 -0.611910 31 6 0 7.606798 0.676016 -1.183755 32 1 0 -1.543582 -2.021494 1.015028 33 1 0 -0.341152 1.025307 1.121055 34 1 0 -1.805795 0.414224 1.924128 35 1 0 -0.140028 -2.123283 -1.698981 36 1 0 -1.788613 -2.697628 -1.382186 37 1 0 -0.408848 -3.503375 -0.619109 38 1 0 -1.035529 1.201922 -1.363725 39 1 0 -2.814117 0.022698 -2.538474 40 1 0 -5.978579 -1.386718 0.991345 41 1 0 -5.223738 -0.343241 -3.101755 42 1 0 -3.491620 2.291168 2.283608 43 1 0 3.081609 -1.391263 3.199718 44 1 0 -2.680963 4.504535 -1.146551 45 1 0 5.108603 -1.019371 2.261942 46 1 0 3.068357 -0.041309 -1.378729 47 1 0 7.236042 -0.286081 1.280157 48 1 0 5.216736 0.693676 -2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416004 0.000000 3 F 8.726765 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098634 3.575243 6.179238 2.942915 0.000000 6 N 2.557510 5.299357 8.704125 3.122238 4.781454 7 N 5.972409 4.704386 6.520933 2.794755 1.352932 8 N 7.172585 4.918212 6.351534 4.797418 2.187009 9 N 9.349651 12.790726 15.768194 9.512655 11.010174 10 C 3.871297 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091069 6.355016 2.390540 3.840853 12 C 3.691036 2.935884 6.377608 2.405901 1.451351 13 C 5.018819 2.367685 4.130656 2.419016 2.909609 14 C 3.909398 4.118973 6.393299 2.803606 5.026878 15 C 1.748577 4.124731 7.823436 3.031548 4.304786 16 C 5.218964 1.355860 3.584093 3.730771 3.448746 17 C 6.256460 3.611618 3.608557 2.749142 3.667121 18 C 2.536731 6.222286 9.962091 4.401696 5.638660 19 C 6.514874 2.335384 2.342224 4.862634 4.488624 20 C 7.391060 4.105140 2.351971 4.136254 4.658704 21 C 5.970973 3.764659 6.074106 4.212969 1.341372 22 C 1.717605 5.978157 10.132133 5.149387 5.873156 23 C 7.476093 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597611 11.121869 5.186143 6.576435 25 C 7.105467 5.327738 6.582121 4.035825 2.089622 26 C 4.709789 8.687762 12.422321 6.556198 7.718383 27 C 4.970124 8.011263 11.059069 4.883548 6.617696 28 C 6.082374 9.956512 13.524231 7.469591 8.721558 29 C 6.287467 9.370219 12.278938 6.048463 7.760957 30 C 6.764312 10.267103 13.463092 7.255027 8.744147 31 C 8.194885 11.660133 14.726875 8.480743 9.978684 32 H 2.772961 2.341067 6.045168 3.301370 4.109907 33 H 3.318806 3.870902 7.431225 2.584766 2.073611 34 H 3.408572 2.281847 6.347067 3.351358 2.059489 35 H 4.370558 4.965082 6.959013 2.509502 5.183330 36 H 4.781764 3.951882 5.468807 3.085946 5.178907 37 H 3.809003 4.631947 7.075526 3.833856 5.939643 38 H 5.231709 4.594309 6.399433 0.975981 2.460423 39 H 6.470622 4.486010 4.493740 2.329023 3.873601 40 H 6.910541 2.573424 2.606446 5.833408 5.183473 41 H 8.348633 5.187932 2.590097 4.760244 5.460955 42 H 5.864622 3.388128 6.100438 4.883932 2.130337 43 H 2.453821 6.789161 11.090156 6.193769 6.699919 44 H 8.045489 6.330041 7.073714 4.634139 3.130760 45 H 4.441693 8.666986 12.657845 7.060154 7.985159 46 H 4.893055 7.386585 10.135356 3.942123 5.942263 47 H 6.784520 10.817294 14.517732 8.512134 9.637978 48 H 7.108815 9.843577 12.398704 6.192858 8.047522 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630809 12.598817 0.000000 10 C 3.215014 2.983345 4.495778 10.344974 0.000000 11 C 2.490622 4.463424 5.935304 10.035324 1.559847 12 C 3.543476 2.433345 3.607523 10.356044 1.545744 13 C 4.661410 3.415431 4.392570 11.794258 1.534859 14 C 3.023480 5.387408 7.021127 10.088722 2.551157 15 C 1.293053 4.906078 6.489268 8.861455 2.556739 16 C 5.502453 4.282530 4.641584 12.885325 2.569405 17 C 5.495084 3.710606 4.731071 12.199172 2.548880 18 C 1.379797 5.995184 7.735632 6.861010 4.432524 19 C 6.832973 5.202652 5.187306 14.186490 3.859096 20 C 6.827679 4.728612 5.264716 13.556313 3.840253 21 C 6.021351 2.196512 1.319623 12.187670 3.601371 22 C 2.309339 6.495593 7.940846 7.767781 4.814546 23 C 7.381506 5.363391 5.456881 14.468202 4.325070 24 C 2.456619 6.692310 8.566949 5.386746 5.534373 25 C 6.387548 1.319986 1.353158 11.659579 4.129270 26 C 3.740779 7.885833 9.651174 4.826644 6.826382 27 C 2.828669 6.456235 8.512995 4.829998 5.574927 28 C 4.874028 8.728330 10.560949 3.505542 7.917666 29 C 4.211915 7.456884 9.528387 3.508449 6.863787 30 C 5.066706 8.540223 10.508259 2.591493 7.937990 31 C 6.466826 9.667200 11.640357 1.157089 9.257723 32 H 3.324383 4.975822 6.088871 10.928998 2.141264 33 H 2.921901 2.735598 4.161721 9.370471 2.157146 34 H 4.010938 3.305702 3.916772 11.028464 2.189815 35 H 2.789734 5.287385 7.162956 9.298821 2.822641 36 H 4.059119 5.511313 6.980779 11.047457 2.769218 37 H 3.259914 6.392852 7.979881 10.142294 3.499807 38 H 3.770630 1.950292 4.081796 9.653523 1.941776 39 H 5.273529 3.574497 4.984751 11.504355 2.711061 40 H 7.560411 6.030742 5.727835 15.020425 4.719814 41 H 7.576269 5.313156 5.863301 13.978905 4.712511 42 H 6.363936 3.225817 2.147385 12.788575 4.007207 43 H 3.351265 7.356617 8.685062 7.736102 5.834641 44 H 7.100949 2.100451 2.148387 11.829704 4.965673 45 H 4.100864 8.318307 9.928674 5.628261 7.126467 46 H 2.444742 5.689912 7.832279 5.650219 4.780693 47 H 5.840291 9.688354 11.446321 3.484483 8.901484 48 H 4.840821 7.570369 9.703627 3.489456 7.181955 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902240 3.082160 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844191 4.480142 17 C 3.563010 3.644048 1.393744 3.627388 4.918465 18 C 3.675400 4.422632 5.905070 4.278553 2.219603 19 C 4.432173 4.393484 2.446658 4.862189 5.814057 20 C 4.733287 4.804582 2.435015 4.684618 6.165402 21 C 4.900753 2.535537 3.615888 6.121874 5.427474 22 C 3.916007 4.576075 6.192790 4.752209 2.437116 23 C 5.060803 5.081194 2.790246 5.191186 6.517450 24 C 4.939407 5.530799 7.036631 5.330403 3.584172 25 C 5.646418 3.479898 4.221153 6.572850 6.157395 26 C 6.166608 6.682106 8.333414 6.593439 4.727560 27 C 5.211159 5.747883 7.034553 5.380249 4.114445 28 C 7.354621 7.797381 9.430517 7.667555 5.972631 29 C 6.571056 7.010593 8.300519 6.648688 5.498391 30 C 7.532646 7.944720 9.420308 7.695675 6.299092 31 C 8.911415 9.267253 10.721580 9.006370 7.714853 32 H 1.093124 2.826293 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141512 2.579864 34 H 2.758331 1.088596 2.834567 4.233021 3.100834 35 H 2.162071 4.168416 3.552920 1.089489 2.739091 36 H 2.173475 4.245184 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716921 38 H 3.223482 2.416013 2.742489 3.769924 3.755741 39 H 3.750591 3.880418 2.126387 3.626155 4.949018 40 H 5.142540 5.073633 3.421957 5.642326 6.450196 41 H 5.617355 5.715877 3.420722 5.387352 7.026749 42 H 5.086870 2.874596 3.923961 6.397644 5.602764 43 H 4.950645 5.457040 7.195038 5.791824 3.496425 44 H 6.496963 4.463365 5.019271 7.290406 7.000794 45 H 6.353407 6.877776 8.607190 6.892688 4.856997 46 H 4.553380 5.128121 6.179795 4.627243 3.701628 47 H 8.295336 8.709898 10.418299 8.638855 6.870418 48 H 7.031989 7.427460 8.542408 6.982350 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729285 4.310779 6.798881 4.487924 4.987956 22 C 6.646715 7.297453 1.365057 7.992981 8.555850 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798460 1.474481 9.249585 9.165299 25 C 4.861954 4.345264 7.250922 5.529781 5.066681 26 C 9.112489 9.156479 2.509589 10.475908 10.518598 27 C 8.083724 7.567613 2.480818 9.389349 8.941233 28 C 10.302031 10.145716 3.778048 11.659433 11.522386 29 C 9.400976 8.732627 3.759061 10.690189 10.097019 30 C 10.435954 9.960608 4.269542 11.761413 11.335883 31 C 11.783963 11.180472 5.703928 13.095582 12.546946 32 H 2.732622 3.834488 4.309851 3.952150 4.793981 33 H 4.128557 4.489985 3.600783 5.458343 5.742156 34 H 2.888382 4.132012 4.740910 4.163709 5.122268 35 H 4.573330 3.848951 4.086573 5.597072 5.005696 36 H 3.398182 2.998778 5.344249 4.179500 3.846816 37 H 4.559785 4.625169 4.298078 5.519347 5.571652 38 H 4.022773 2.918538 4.926464 5.081359 4.236783 39 H 3.344956 1.082604 6.620725 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832448 2.164096 8.927919 3.393704 1.083075 42 H 3.660708 4.801590 7.060755 4.346249 5.358901 43 H 7.565818 8.337009 2.207954 8.900181 9.581542 44 H 5.748225 4.895791 7.966432 6.310740 5.522883 45 H 9.241572 9.551486 2.739008 10.604814 10.885632 46 H 7.313440 6.601664 2.664370 8.576626 7.966093 47 H 11.237189 11.178208 4.653450 12.602210 12.552808 48 H 9.734358 8.808961 4.626269 10.970956 10.142631 21 22 23 24 25 21 C 0.000000 22 C 6.868510 0.000000 23 C 5.043285 8.835303 0.000000 24 C 7.775682 2.538228 9.791865 0.000000 25 C 2.087989 7.680939 5.595093 7.925377 0.000000 26 C 8.844719 3.029945 11.092071 1.398755 9.069890 27 C 7.889245 3.766726 9.742773 1.398227 7.678704 28 C 9.864800 4.410950 12.192864 2.419302 9.875397 29 C 9.015256 4.948614 10.974835 2.418631 8.610401 30 C 9.945694 5.212613 12.144149 2.795255 9.669859 31 C 11.167837 6.623556 13.418098 4.229659 10.739272 32 H 4.940901 4.218814 4.815522 5.690457 6.035507 33 H 3.203854 3.832674 6.120534 4.605636 3.871771 34 H 2.648082 4.578747 5.108106 5.994953 4.136968 35 H 6.393199 4.854217 5.749655 4.886783 6.519108 36 H 6.153574 5.777888 4.341751 6.391554 6.577656 37 H 7.003239 4.628217 5.943316 5.360815 7.591877 38 H 3.702619 5.675472 5.133698 5.598709 3.171077 39 H 4.708094 7.286801 3.369637 7.427926 4.306941 40 H 4.986879 8.486829 2.159289 9.959136 6.266780 41 H 5.781215 9.433179 2.138943 9.846510 5.544530 42 H 1.080659 6.923272 5.139227 8.155138 3.146952 43 H 7.607712 1.079181 9.805860 2.942459 8.489481 44 H 3.132014 8.509064 6.182856 8.500617 1.080530 45 H 9.029492 2.734907 11.337364 2.159061 9.482325 46 H 7.255411 4.024909 8.833422 2.140989 6.933438 47 H 10.735316 5.073702 13.185213 3.402323 10.807161 48 H 9.313744 5.888651 11.124697 3.401640 8.674808 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709590 4.866123 6.793975 6.099958 6.965718 34 H 7.037280 6.422657 8.245270 7.725892 8.553203 35 H 6.208872 4.685968 7.148638 5.868598 7.006719 36 H 7.673284 6.362457 8.730097 7.598720 8.701644 37 H 6.500625 5.568175 7.600431 6.816554 7.742318 38 H 6.934366 5.214788 7.774869 6.282916 7.495157 39 H 8.815325 7.018239 9.696776 8.090641 9.378224 40 H 11.126216 10.208075 12.358856 11.536320 12.551056 41 H 11.224208 9.494961 12.156470 10.573936 11.864464 42 H 9.154348 8.433598 10.255868 9.616223 10.469787 43 H 2.921024 4.307782 4.254801 5.307923 5.290332 44 H 9.644641 8.103571 10.338570 8.912535 10.006127 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282757 3.277206 0.000000 34 H 9.915865 2.613033 1.778631 0.000000 35 H 8.253172 3.057151 4.231627 4.726588 0.000000 36 H 9.984719 2.502766 4.713980 4.540444 1.774279 37 H 9.057412 2.480725 4.851980 4.875151 1.772862 38 H 8.660184 4.038192 2.586017 3.467529 3.459958 39 H 10.528892 4.291895 4.529120 4.591821 3.529977 40 H 13.912167 4.480257 6.133129 4.639569 6.470630 41 H 13.013080 5.771307 6.598840 6.124997 5.566007 42 H 11.739089 4.899306 3.588786 2.548362 6.825068 43 H 6.630672 5.153877 4.677173 5.364106 5.908642 44 H 10.977111 6.968150 4.766737 5.188992 7.119656 45 H 4.581282 6.841828 5.931456 7.069527 6.667508 46 H 4.598915 5.560682 4.360199 5.905399 3.838087 47 H 2.670947 8.953421 7.691484 9.091751 8.164372 48 H 2.672875 8.037527 6.577165 8.241453 6.090507 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971646 4.804893 0.000000 39 H 3.128711 4.680008 2.435976 0.000000 40 H 4.990786 6.172171 6.056497 4.945695 0.000000 41 H 4.505567 6.271614 4.790550 2.501494 4.290932 42 H 6.420776 7.176766 4.530108 5.371912 4.624041 43 H 6.813186 5.588179 6.670866 8.347797 9.325446 44 H 7.261058 8.340703 3.696196 4.694895 7.081789 45 H 7.979212 6.701717 7.471945 9.321985 11.165795 46 H 5.535901 4.965267 4.288092 5.996049 9.448514 47 H 9.713291 8.508968 8.810400 10.755602 13.263522 48 H 7.846780 7.236296 6.354717 8.060388 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240391 0.000000 43 H 10.477867 7.589921 0.000000 44 H 5.812870 4.161989 9.319749 0.000000 45 H 11.661204 9.215421 2.264163 10.139462 0.000000 46 H 8.474598 7.866795 4.773335 7.333026 4.286455 47 H 13.207972 11.078441 4.708019 11.277672 2.455119 48 H 10.516620 10.006940 6.327840 8.855409 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992418874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000970 -0.000000734 2 9 0.000000149 -0.000000841 -0.000000149 3 9 0.000000002 0.000000222 -0.000000043 4 8 -0.000000027 0.000000418 0.000000181 5 7 -0.000000090 -0.000000240 0.000000783 6 7 0.000000134 -0.000000092 -0.000000339 7 7 -0.000000334 0.000000066 0.000000802 8 7 0.000000082 -0.000000351 0.000001724 9 7 -0.000000059 0.000001085 0.000000054 10 6 0.000000086 -0.000000083 0.000000046 11 6 0.000000114 -0.000000107 -0.000000638 12 6 0.000000065 -0.000000567 0.000000380 13 6 0.000000106 0.000000124 -0.000000100 14 6 0.000000071 0.000000342 -0.000000920 15 6 0.000000054 -0.000000303 -0.000000491 16 6 0.000000034 -0.000000438 0.000000073 17 6 -0.000000159 0.000000529 -0.000000039 18 6 0.000000114 -0.000000278 -0.000000502 19 6 -0.000000146 -0.000000320 -0.000000259 20 6 -0.000000136 0.000000545 0.000000131 21 6 -0.000000153 -0.000000524 0.000001391 22 6 0.000000214 -0.000000765 -0.000000634 23 6 0.000000097 0.000000194 -0.000000142 24 6 0.000000074 -0.000000058 -0.000000378 25 6 -0.000000158 -0.000000204 0.000001706 26 6 0.000000022 -0.000000247 -0.000000518 27 6 -0.000000039 0.000000481 -0.000000079 28 6 -0.000000009 0.000000057 -0.000000461 29 6 0.000000030 0.000000765 0.000000024 30 6 0.000000042 0.000000575 -0.000000189 31 6 -0.000000296 0.000000716 0.000000015 32 1 0.000000104 -0.000000522 -0.000000653 33 1 0.000000017 -0.000000423 0.000000461 34 1 0.000000005 -0.000000865 0.000000344 35 1 0.000000019 0.000000655 -0.000000769 36 1 0.000000037 0.000000434 -0.000000949 37 1 0.000000142 0.000000212 -0.000001315 38 1 -0.000000150 0.000000510 0.000000558 39 1 -0.000000118 0.000000823 0.000000180 40 1 0.000000119 -0.000000657 -0.000000223 41 1 -0.000000091 0.000000947 0.000000194 42 1 -0.000000008 -0.000001035 0.000001174 43 1 0.000000207 -0.000001085 -0.000000637 44 1 -0.000000288 0.000000274 0.000001914 45 1 0.000000135 -0.000000680 -0.000000568 46 1 -0.000000071 0.000000678 -0.000000114 47 1 0.000000058 -0.000000172 -0.000000395 48 1 -0.000000149 0.000001173 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000099 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 42 74 76 96 DE= -6.55D-11 DEPred=-1.02D-11 R= 6.41D+00 Trust test= 6.41D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00121 0.00325 0.00338 0.00470 0.00636 Eigenvalues --- 0.00945 0.01028 0.01165 0.01531 0.01707 Eigenvalues --- 0.01857 0.01983 0.02022 0.02109 0.02124 Eigenvalues --- 0.02173 0.02191 0.02201 0.02214 0.02230 Eigenvalues --- 0.02235 0.02237 0.02260 0.02271 0.02295 Eigenvalues --- 0.02304 0.02316 0.02354 0.02412 0.02512 Eigenvalues --- 0.02567 0.02921 0.03043 0.03916 0.04776 Eigenvalues --- 0.04994 0.05126 0.05492 0.05605 0.05686 Eigenvalues --- 0.05844 0.05900 0.06467 0.06581 0.07236 Eigenvalues --- 0.08080 0.08383 0.08518 0.09423 0.12396 Eigenvalues --- 0.14105 0.15129 0.15495 0.15960 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16022 Eigenvalues --- 0.16042 0.16083 0.16130 0.16866 0.17151 Eigenvalues --- 0.18017 0.19416 0.20500 0.21991 0.22201 Eigenvalues --- 0.22796 0.23070 0.23290 0.24090 0.24158 Eigenvalues --- 0.24499 0.24776 0.24889 0.25050 0.25163 Eigenvalues --- 0.25541 0.25835 0.26255 0.27120 0.27707 Eigenvalues --- 0.27935 0.28741 0.29486 0.30541 0.31668 Eigenvalues --- 0.32418 0.32669 0.34020 0.34563 0.34643 Eigenvalues --- 0.34779 0.34844 0.34985 0.35167 0.35254 Eigenvalues --- 0.35513 0.35541 0.35595 0.35637 0.35693 Eigenvalues --- 0.35761 0.35776 0.35903 0.36014 0.36200 Eigenvalues --- 0.36460 0.40607 0.42271 0.42587 0.42884 Eigenvalues --- 0.43261 0.44288 0.45262 0.46354 0.46743 Eigenvalues --- 0.47017 0.47183 0.47774 0.48140 0.48221 Eigenvalues --- 0.48936 0.49606 0.50328 0.51107 0.52439 Eigenvalues --- 0.52902 0.53434 0.55255 0.56666 0.61726 Eigenvalues --- 0.63962 0.66827 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.05225592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21167271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 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-0.99008 D11 1.09650 0.00000 0.00000 0.00003 0.00003 1.09653 D12 -3.12426 0.00000 0.00000 0.00003 0.00003 -3.12423 D13 2.11073 0.00000 0.00000 0.00005 0.00005 2.11078 D14 -2.08584 0.00000 0.00000 0.00005 0.00005 -2.08579 D15 -0.02342 0.00000 0.00000 0.00005 0.00005 -0.02336 D16 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11065 -0.00000 0.00000 -0.00002 -0.00002 -3.11067 D19 0.03583 0.00000 0.00000 -0.00002 -0.00002 0.03581 D20 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00703 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D30 -0.89723 0.00000 0.00000 0.00001 0.00001 -0.89722 D31 1.26636 0.00000 0.00000 0.00001 0.00001 1.26637 D32 -2.96776 0.00000 0.00000 0.00001 0.00001 -2.96775 D33 -2.96654 0.00000 0.00000 0.00001 0.00001 -2.96653 D34 -0.80295 0.00000 0.00000 0.00001 0.00001 -0.80294 D35 1.24611 0.00000 0.00000 0.00001 0.00001 1.24612 D36 1.19603 0.00000 0.00000 0.00001 0.00001 1.19604 D37 -2.92357 0.00000 0.00000 0.00001 0.00001 -2.92356 D38 -0.87450 0.00000 0.00000 0.00001 0.00001 -0.87449 D39 1.17675 0.00000 0.00000 0.00001 0.00001 1.17676 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14113 -0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 -0.00000 0.00000 0.00000 0.00000 -0.96058 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 0.00000 0.00000 0.00001 0.00001 -3.08333 D49 0.06541 0.00000 0.00000 0.00001 0.00001 0.06542 D50 1.14233 0.00000 0.00000 0.00001 0.00001 1.14233 D51 -1.99211 0.00000 0.00000 0.00001 0.00001 -1.99210 D52 -0.97507 -0.00000 0.00000 0.00001 0.00001 -0.97506 D53 2.17369 -0.00000 0.00000 0.00001 0.00001 2.17369 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94784 0.00000 0.00000 -0.00000 -0.00000 1.94783 D64 -1.22013 0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 0.00000 0.00000 -0.00000 -0.00000 -2.15826 D66 0.95696 0.00000 0.00000 0.00000 0.00000 0.95696 D67 -0.09072 0.00000 0.00000 -0.00000 -0.00000 -0.09072 D68 3.02450 0.00000 0.00000 0.00000 0.00000 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D83 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00001 -0.00001 3.13772 D88 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02257 -0.00000 0.00000 0.00004 0.00004 -3.02253 D90 0.11997 0.00000 0.00000 0.00004 0.00004 0.12002 D91 0.12572 0.00000 0.00000 0.00004 0.00004 0.12577 D92 -3.01492 0.00000 0.00000 0.00005 0.00005 -3.01487 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D102 0.01527 0.00000 0.00000 0.00001 0.00001 0.01528 D103 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D106 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000036 0.000004 NO Predicted change in Energy=-5.744038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759749 2.566663 2 9 0 -3.543442 -1.054988 1.754657 3 9 0 -7.013415 -1.082255 -1.381385 4 8 0 -0.862333 0.244464 -1.287228 5 7 0 -2.099014 2.037832 0.691464 6 7 0 1.536898 -1.035418 0.247049 7 7 0 -1.809565 2.731354 -0.433557 8 7 0 -3.459818 3.749834 0.707984 9 7 0 8.612166 1.017468 -1.643631 10 6 0 -1.548991 -0.227382 -0.153794 11 6 0 -0.892901 -1.582432 0.254263 12 6 0 -1.400874 0.801087 0.990600 13 6 0 -3.031321 -0.457732 -0.478491 14 6 0 -0.803452 -2.536952 -0.940215 15 6 0 0.470508 -1.411113 0.874465 16 6 0 -3.957856 -0.859272 0.478604 17 6 0 -3.517299 -0.278545 -1.772415 18 6 0 2.641094 -0.992007 1.073310 19 6 0 -5.295858 -1.076189 0.211088 20 6 0 -4.853225 -0.484098 -2.093814 21 6 0 -3.086780 2.660129 1.352028 22 6 0 2.395862 -1.350554 2.367407 23 6 0 -5.720546 -0.879302 -1.091533 24 6 0 3.935179 -0.570505 0.506057 25 6 0 -2.652982 3.745236 -0.378308 26 6 0 5.119440 -0.637684 1.247359 27 6 0 3.985947 -0.089324 -0.805783 28 6 0 6.322554 -0.229898 0.699568 29 6 0 5.185179 0.320093 -1.363197 30 6 0 6.361194 0.252959 -0.611889 31 6 0 7.606794 0.676047 -1.183724 32 1 0 -1.543587 -2.021503 1.015016 33 1 0 -0.341136 1.025303 1.121016 34 1 0 -1.805771 0.414231 1.924111 35 1 0 -0.140025 -2.123296 -1.698989 36 1 0 -1.788613 -2.697637 -1.382200 37 1 0 -0.408852 -3.503387 -0.619118 38 1 0 -1.035552 1.201897 -1.363765 39 1 0 -2.814132 0.022660 -2.538485 40 1 0 -5.978578 -1.386690 0.991375 41 1 0 -5.223758 -0.343275 -3.101745 42 1 0 -3.491523 2.291224 2.283648 43 1 0 3.081597 -1.391260 3.199719 44 1 0 -2.680988 4.504514 -1.146591 45 1 0 5.108605 -1.019457 2.261920 46 1 0 3.068345 -0.041233 -1.378699 47 1 0 7.236045 -0.286146 1.280151 48 1 0 5.216725 0.693772 -2.380185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726750 4.677202 0.000000 4 O 4.629871 4.257932 6.293239 0.000000 5 N 5.098630 3.575233 6.179238 2.942918 0.000000 6 N 2.557510 5.299351 8.704128 3.122246 4.781447 7 N 5.972423 4.704359 6.520893 2.794749 1.352932 8 N 7.172569 4.918215 6.351583 4.797438 2.187009 9 N 9.349649 12.790709 15.768208 9.512660 11.010140 10 C 3.871296 2.881832 5.665485 1.406702 2.479553 11 C 2.836172 3.091076 6.355015 2.390539 3.840855 12 C 3.691032 2.935881 6.377610 2.405900 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118992 6.393311 2.803598 5.026879 15 C 1.748576 4.124725 7.823433 3.031554 4.304783 16 C 5.218951 1.355860 3.584093 3.730772 3.448741 17 C 6.256454 3.611618 3.608557 2.749143 3.667129 18 C 2.536730 6.222274 9.962090 4.401705 5.638649 19 C 6.514859 2.335384 2.342223 4.862635 4.488619 20 C 7.391051 4.105140 2.351971 4.136255 4.658711 21 C 5.970951 3.764671 6.074163 4.212988 1.341372 22 C 1.717605 5.978140 10.132124 5.149396 5.873148 23 C 7.476080 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597598 11.121872 5.186152 6.576419 25 C 7.105469 5.327721 6.582113 4.035835 2.089622 26 C 4.709789 8.687751 12.422323 6.556213 7.718386 27 C 4.970123 8.011246 11.059077 4.883546 6.617650 28 C 6.082373 9.956499 13.524236 7.469604 8.721553 29 C 6.287465 9.370202 12.278949 6.048462 7.760910 30 C 6.764310 10.267088 13.463101 7.255033 8.744120 31 C 8.194883 11.660117 14.726887 8.480748 9.978652 32 H 2.772961 2.341077 6.045159 3.301369 4.109913 33 H 3.318812 3.870902 7.431227 2.584762 2.073612 34 H 3.408556 2.281846 6.347073 3.351357 2.059488 35 H 4.370559 4.965099 6.959033 2.509495 5.183328 36 H 4.781766 3.951910 5.468823 3.085932 5.178909 37 H 3.809007 4.631966 7.075534 3.833850 5.939645 38 H 5.231726 4.594301 6.399415 0.975981 2.460428 39 H 6.470619 4.486010 4.493739 2.329026 3.873614 40 H 6.910524 2.573424 2.606446 5.833408 5.183465 41 H 8.348624 5.187932 2.590097 4.760245 5.460964 42 H 5.864584 3.388165 6.100537 4.883955 2.130337 43 H 2.453821 6.789140 11.090143 6.193777 6.699907 44 H 8.045497 6.330018 7.073686 4.634145 3.130760 45 H 4.441693 8.666978 12.657843 7.060174 7.985182 46 H 4.893054 7.386566 10.135365 3.942109 5.942196 47 H 6.784519 10.817283 14.517737 8.512151 9.637985 48 H 7.108814 9.843557 12.398718 6.192850 8.047458 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933849 2.250279 0.000000 9 N 7.605815 10.630811 12.598758 0.000000 10 C 3.215013 2.983334 4.495794 10.344968 0.000000 11 C 2.490622 4.463419 5.935317 10.035326 1.559848 12 C 3.543462 2.433347 3.607524 10.356011 1.545745 13 C 4.661412 3.415403 4.392601 11.794259 1.534859 14 C 3.023481 5.387394 7.021148 10.088733 2.551157 15 C 1.293053 4.906086 6.489264 8.861456 2.556739 16 C 5.502451 4.282497 4.641606 12.885320 2.569405 17 C 5.495089 3.710578 4.731122 12.199186 2.548880 18 C 1.379797 5.995200 7.735609 6.861010 4.432522 19 C 6.832972 5.202614 5.187336 14.186490 3.859096 20 C 6.827684 4.728579 5.264774 13.556331 3.840253 21 C 6.021332 2.196512 1.319623 12.187601 3.601391 22 C 2.309339 6.495612 7.940821 7.767778 4.814544 23 C 7.381509 5.363352 5.456928 14.468213 4.325070 24 C 2.456619 6.692325 8.566918 5.386745 5.534370 25 C 6.387552 1.319986 1.353158 11.659559 4.129273 26 C 3.740777 7.885873 9.651161 4.826643 6.826386 27 C 2.828673 6.456216 8.512934 4.829998 5.574916 28 C 4.874027 8.728364 10.560925 3.505541 7.917668 29 C 4.211918 7.456865 9.528320 3.508449 6.863776 30 C 5.066707 8.540231 10.508210 2.591493 7.937985 31 C 6.466827 9.667204 11.640301 1.157089 9.257718 32 H 3.324383 4.975817 6.088887 10.929000 2.141265 33 H 2.921883 2.735614 4.161711 9.370429 2.157145 34 H 4.010917 3.305702 3.916769 11.028422 2.189816 35 H 2.789734 5.287372 7.162975 9.298833 2.822641 36 H 4.059119 5.511289 6.980808 11.047468 2.769217 37 H 3.259917 6.392841 7.979900 10.142313 3.499807 38 H 3.770650 1.950288 4.081813 9.653538 1.941775 39 H 5.273537 3.574479 4.984807 11.504377 2.711062 40 H 7.560409 6.030704 5.727857 15.020420 4.719814 41 H 7.576276 5.313124 5.863366 13.978931 4.712511 42 H 6.363906 3.225817 2.147385 12.788481 4.007235 43 H 3.351265 7.356636 8.685027 7.736097 5.834639 44 H 7.100961 2.100451 2.148387 11.829703 4.965672 45 H 4.100860 8.318368 9.928682 5.628261 7.126475 46 H 2.444748 5.689862 7.832199 5.650220 4.780673 47 H 5.840289 9.688403 11.446309 3.484482 8.901489 48 H 4.840825 7.570327 9.703541 3.489456 7.181940 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530062 0.000000 14 C 1.531628 3.902239 3.082166 0.000000 15 C 1.507609 2.899895 3.873271 2.486674 0.000000 16 C 3.157094 3.091454 1.391306 3.844207 4.480139 17 C 3.563006 3.644052 1.393744 3.627386 4.918464 18 C 3.675399 4.422617 5.905069 4.278555 2.219602 19 C 4.432175 4.393485 2.446658 4.862205 5.814053 20 C 4.733283 4.804586 2.435015 4.684620 6.165401 21 C 4.900767 2.535536 3.615928 6.121897 5.427465 22 C 3.916007 4.576064 6.192785 4.752211 2.437116 23 C 5.060802 5.081196 2.790246 5.191196 6.517448 24 C 4.939407 5.530778 7.036631 5.330406 3.584172 25 C 5.646422 3.479899 4.221151 6.572852 6.157400 26 C 6.166606 6.682102 8.333417 6.593431 4.727559 27 C 5.211163 5.747840 7.034550 5.380269 4.114447 28 C 7.354620 7.797370 9.430521 7.667551 5.972630 29 C 6.571060 7.010550 8.300517 6.648707 5.498393 30 C 7.532647 7.944691 9.420309 7.695684 6.299093 31 C 8.911416 9.267222 10.721581 9.006380 7.714853 32 H 1.093124 2.826301 2.624747 2.153233 2.109243 33 H 2.802854 1.091021 3.463368 4.141506 2.579860 34 H 2.758331 1.088596 2.834570 4.233023 3.100820 35 H 2.162070 4.168411 3.552931 1.089488 2.739091 36 H 2.173475 4.245185 2.716282 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716923 38 H 3.223484 2.416018 2.742476 3.769915 3.755757 39 H 3.750585 3.880424 2.126387 3.626144 4.949019 40 H 5.142544 5.073632 3.421957 5.642346 6.450191 41 H 5.617350 5.715881 3.420722 5.387350 7.026748 42 H 5.086890 2.874594 3.924023 6.397679 5.602748 43 H 4.950646 5.457027 7.195031 5.791827 3.496425 44 H 6.496965 4.463367 5.019260 7.290403 7.000803 45 H 6.353401 6.877787 8.607194 6.892668 4.856992 46 H 4.553386 5.128060 6.179788 4.627277 3.701632 47 H 8.295334 8.709896 10.418304 8.638846 6.870417 48 H 7.031995 7.427404 8.542405 6.982379 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627023 6.821509 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729320 4.310835 6.798847 4.487967 4.988018 22 C 6.646704 7.297452 1.365057 7.992969 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798468 1.474481 9.249582 9.165306 25 C 4.861943 4.345272 7.250925 5.529767 5.066685 26 C 9.112485 9.156488 2.509588 10.475904 10.518606 27 C 8.083717 7.567620 2.480818 9.389346 8.941243 28 C 10.302028 10.145727 3.778048 11.659431 11.522398 29 C 9.400969 8.732637 3.759061 10.690187 10.097033 30 C 10.435949 9.960620 4.269541 11.761411 11.335897 31 C 11.783958 11.180485 5.703927 13.095581 12.546963 32 H 2.732621 3.834477 4.309851 3.952146 4.793969 33 H 4.128557 4.489986 3.600766 5.458344 5.742158 34 H 2.888385 4.132018 4.740884 4.163713 5.122274 35 H 4.573348 3.848959 4.086573 5.597092 5.005708 36 H 3.398205 2.998772 5.344250 4.179525 3.846817 37 H 4.559799 4.625164 4.298082 5.519361 5.571650 38 H 4.022761 2.918522 4.926487 5.081343 4.236766 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629092 1.082296 3.405801 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660774 4.801668 7.060703 4.346332 5.358994 43 H 7.565803 8.337007 2.207954 8.900165 9.581536 44 H 5.748203 4.895786 7.966446 6.310712 5.522870 45 H 9.241569 9.551494 2.739007 10.604809 10.885637 46 H 7.313431 6.601669 2.664370 8.576622 7.966103 47 H 11.237187 11.178221 4.653450 12.602208 12.552819 48 H 9.734350 8.808971 4.626268 10.970956 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868474 0.000000 23 C 5.043342 8.835295 0.000000 24 C 7.775639 2.538227 9.791868 0.000000 25 C 2.087989 7.680941 5.595087 7.925376 0.000000 26 C 8.844691 3.029945 11.092073 1.398755 9.069913 27 C 7.889176 3.766724 9.742778 1.398227 7.678669 28 C 9.864762 4.410949 12.192869 2.419302 9.875412 29 C 9.015182 4.948611 10.974843 2.418631 8.610364 30 C 9.945635 5.212611 12.144156 2.795255 9.669847 31 C 11.167772 6.623553 13.418107 4.229659 10.739256 32 H 4.940921 4.218814 4.815513 5.690457 6.035511 33 H 3.203839 3.832668 6.120536 4.605610 3.871775 34 H 2.648079 4.578723 5.108111 5.994922 4.136967 35 H 6.393217 4.854218 5.749674 4.886785 6.519112 36 H 6.153609 5.777891 4.341766 6.391556 6.577655 37 H 7.003259 4.628222 5.943323 5.360822 7.591880 38 H 3.702636 5.675496 5.133681 5.598732 3.171085 39 H 4.708150 7.286806 3.369636 7.427939 4.306960 40 H 4.986915 8.486814 2.159289 9.959129 6.266760 41 H 5.781281 9.433178 2.138943 9.846522 5.544540 42 H 1.080659 6.923212 5.139322 8.155073 3.146953 43 H 7.607667 1.079181 9.805849 2.942458 8.489480 44 H 3.132015 8.509078 6.182832 8.500631 1.080530 45 H 9.029485 2.734909 11.337364 2.159060 9.482370 46 H 7.255328 4.024906 8.833427 2.140989 6.933377 47 H 10.735288 5.073703 13.185218 3.402323 10.807191 48 H 9.313655 5.888648 11.124707 3.401640 8.674747 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073756 7.511008 8.384841 33 H 5.709586 4.866065 6.793962 6.099900 6.965680 34 H 7.037263 6.422608 8.245246 7.725842 8.553165 35 H 6.208863 4.685989 7.148633 5.868620 7.006727 36 H 7.673277 6.362475 8.730093 7.598738 8.701652 37 H 6.500615 5.568207 7.600427 6.816585 7.742333 38 H 6.934403 5.214791 7.774902 6.282918 7.495175 39 H 8.815341 7.018253 9.696794 8.090658 9.378242 40 H 11.126209 10.208070 12.358850 11.536315 12.551051 41 H 11.224220 9.494977 12.156486 10.573957 11.864485 42 H 9.154293 8.433513 10.255803 9.616131 10.469704 43 H 2.921026 4.307776 4.254800 5.307918 5.290328 44 H 9.644681 8.103550 10.338604 8.912512 10.006133 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282716 3.277217 0.000000 34 H 9.915824 2.613043 1.778631 0.000000 35 H 8.253182 3.057151 4.231614 4.726585 0.000000 36 H 9.984728 2.502766 4.713976 4.540453 1.774279 37 H 9.057429 2.480724 4.851977 4.875153 1.772862 38 H 8.660200 4.038193 2.586027 3.467533 3.459950 39 H 10.528912 4.291882 4.529123 4.591828 3.529976 40 H 13.912162 4.480256 6.133129 4.639572 6.470653 41 H 13.013104 5.771293 6.598842 6.125004 5.566017 42 H 11.738999 4.899336 3.588762 2.548358 6.825095 43 H 6.630667 5.153878 4.677166 5.364079 5.908643 44 H 10.977112 6.968150 4.766745 5.188991 7.119656 45 H 4.581282 6.841822 5.931474 7.069525 6.667487 46 H 4.598915 5.560688 4.360119 5.905338 3.838126 47 H 2.670946 8.953418 7.691481 9.091735 8.164361 48 H 2.672875 8.037532 6.577092 8.241394 6.090540 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971625 4.804888 0.000000 39 H 3.128690 4.679994 2.435963 0.000000 40 H 4.990816 6.172190 6.056482 4.945694 0.000000 41 H 4.505560 6.271607 4.790533 2.501493 4.290932 42 H 6.420832 7.176797 4.530127 5.371983 4.624117 43 H 6.813189 5.588187 6.670889 8.347801 9.325426 44 H 7.261048 8.340701 3.696201 4.694902 7.081756 45 H 7.979193 6.701688 7.471992 9.321999 11.165786 46 H 5.535932 4.965317 4.288072 5.996059 9.448509 47 H 9.713282 8.508955 8.810441 10.755622 13.263515 48 H 7.846808 7.236341 6.354704 8.060405 11.875629 41 42 43 44 45 41 H 0.000000 42 H 6.240487 0.000000 43 H 10.477865 7.589848 0.000000 44 H 5.812862 4.161989 9.319761 0.000000 45 H 11.661211 9.215383 2.264171 10.139525 0.000000 46 H 8.474615 7.866703 4.773329 7.332975 4.286454 47 H 13.207988 11.078382 4.708020 11.277723 2.455120 48 H 10.516644 10.006837 6.327833 8.855359 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993092689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000002 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2414 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000001152 -0.000000711 2 9 0.000000178 -0.000000860 -0.000000265 3 9 -0.000000127 0.000000192 -0.000000124 4 8 -0.000000110 0.000000560 0.000000048 5 7 -0.000000159 -0.000000493 0.000001076 6 7 -0.000000078 -0.000000052 -0.000000384 7 7 0.000000284 0.000000275 0.000001532 8 7 0.000000013 -0.000000290 0.000001764 9 7 -0.000000194 0.000001012 0.000000071 10 6 -0.000000074 -0.000000020 0.000000131 11 6 0.000000031 -0.000000008 -0.000000445 12 6 -0.000000063 -0.000000481 0.000000279 13 6 -0.000000125 -0.000000066 0.000000132 14 6 0.000000074 0.000000270 -0.000000888 15 6 0.000000215 -0.000000203 -0.000000629 16 6 0.000000188 -0.000000295 -0.000000272 17 6 -0.000000044 0.000000519 0.000000094 18 6 0.000000130 -0.000000383 -0.000000429 19 6 0.000000000 -0.000000343 -0.000000221 20 6 -0.000000071 0.000000604 -0.000000007 21 6 -0.000000097 -0.000000818 0.000000925 22 6 0.000000096 -0.000000725 -0.000000548 23 6 0.000000109 0.000000120 0.000000210 24 6 0.000000023 -0.000000013 -0.000000354 25 6 -0.000000608 -0.000000198 0.000001358 26 6 0.000000196 -0.000000235 -0.000000438 27 6 -0.000000041 0.000000522 -0.000000268 28 6 -0.000000010 0.000000036 -0.000000406 29 6 -0.000000002 0.000000750 -0.000000031 30 6 -0.000000027 0.000000531 -0.000000122 31 6 -0.000000072 0.000000797 -0.000000061 32 1 0.000000129 -0.000000446 -0.000000630 33 1 -0.000000003 -0.000000477 0.000000416 34 1 0.000000082 -0.000000811 0.000000266 35 1 0.000000020 0.000000650 -0.000000784 36 1 0.000000063 0.000000450 -0.000000930 37 1 0.000000125 0.000000200 -0.000001310 38 1 -0.000000045 0.000000468 0.000000546 39 1 -0.000000108 0.000000880 0.000000175 40 1 0.000000137 -0.000000665 -0.000000227 41 1 -0.000000141 0.000000967 0.000000098 42 1 -0.000000028 -0.000001028 0.000001068 43 1 0.000000216 -0.000001091 -0.000000637 44 1 -0.000000255 0.000000347 0.000001932 45 1 0.000000144 -0.000000623 -0.000000540 46 1 -0.000000067 0.000000645 -0.000000143 47 1 0.000000041 -0.000000154 -0.000000368 48 1 -0.000000163 0.000001134 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000068 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 42 74 76 97 DE= 4.91D-11 DEPred=-5.74D-11 R=-8.55D-01 Trust test=-8.55D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00117 0.00295 0.00329 0.00464 0.00571 Eigenvalues --- 0.00940 0.01032 0.01195 0.01532 0.01714 Eigenvalues --- 0.01857 0.01970 0.02024 0.02108 0.02124 Eigenvalues --- 0.02174 0.02192 0.02202 0.02214 0.02230 Eigenvalues --- 0.02235 0.02237 0.02260 0.02271 0.02294 Eigenvalues --- 0.02304 0.02317 0.02353 0.02433 0.02514 Eigenvalues --- 0.02569 0.02932 0.02972 0.03921 0.04863 Eigenvalues --- 0.04926 0.05102 0.05501 0.05604 0.05689 Eigenvalues --- 0.05876 0.05907 0.06450 0.06554 0.07208 Eigenvalues --- 0.07662 0.08374 0.08467 0.09442 0.12399 Eigenvalues --- 0.14408 0.15217 0.15343 0.15973 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16022 Eigenvalues --- 0.16039 0.16096 0.16129 0.16836 0.17160 Eigenvalues --- 0.18021 0.19385 0.20505 0.22024 0.22243 Eigenvalues --- 0.22843 0.23205 0.23223 0.24059 0.24189 Eigenvalues --- 0.24469 0.24773 0.24875 0.25024 0.25188 Eigenvalues --- 0.25545 0.25859 0.26353 0.27060 0.27721 Eigenvalues --- 0.28072 0.28794 0.29493 0.30446 0.31680 Eigenvalues --- 0.32408 0.32794 0.34052 0.34567 0.34639 Eigenvalues --- 0.34772 0.34809 0.34959 0.35109 0.35275 Eigenvalues --- 0.35514 0.35544 0.35594 0.35644 0.35698 Eigenvalues --- 0.35769 0.35787 0.35895 0.36010 0.36202 Eigenvalues --- 0.36521 0.40626 0.42483 0.42674 0.42914 Eigenvalues --- 0.43300 0.44424 0.45155 0.46376 0.46711 Eigenvalues --- 0.47004 0.47146 0.47788 0.48141 0.48195 Eigenvalues --- 0.48943 0.49624 0.50430 0.51200 0.52533 Eigenvalues --- 0.52920 0.53459 0.55269 0.56752 0.61830 Eigenvalues --- 0.63835 0.66860 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.64575713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49969 0.50031 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 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 -0.00000 1.94796 A22 1.89310 0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 -0.00000 1.89109 A36 1.98293 0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 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2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 -0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 -0.00000 0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 -0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79980 0.00000 0.00001 -0.00000 0.00001 -2.79979 D6 -0.71855 0.00000 0.00001 -0.00000 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-3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.790760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759761 2.566656 2 9 0 -3.543438 -1.055002 1.754654 3 9 0 -7.013418 -1.082245 -1.381381 4 8 0 -0.862334 0.244467 -1.287227 5 7 0 -2.099012 2.037830 0.691470 6 7 0 1.536898 -1.035418 0.247047 7 7 0 -1.809552 2.731358 -0.433544 8 7 0 -3.459820 3.749828 0.707986 9 7 0 8.612166 1.017467 -1.643632 10 6 0 -1.548991 -0.227382 -0.153794 11 6 0 -0.892901 -1.582433 0.254258 12 6 0 -1.400873 0.801083 0.990603 13 6 0 -3.031322 -0.457730 -0.478491 14 6 0 -0.803452 -2.536950 -0.940222 15 6 0 0.470508 -1.411117 0.874461 16 6 0 -3.957854 -0.859276 0.478604 17 6 0 -3.517302 -0.278533 -1.772412 18 6 0 2.641094 -0.992010 1.073308 19 6 0 -5.295857 -1.076192 0.211089 20 6 0 -4.853229 -0.484084 -2.093810 21 6 0 -3.086785 2.660121 1.352027 22 6 0 2.395862 -1.350562 2.367404 23 6 0 -5.720548 -0.879295 -1.091530 24 6 0 3.935178 -0.570505 0.506057 25 6 0 -2.652974 3.745237 -0.378300 26 6 0 5.119433 -0.637647 1.247372 27 6 0 3.985953 -0.089360 -0.805797 28 6 0 6.322548 -0.229861 0.699580 29 6 0 5.185185 0.320057 -1.363211 30 6 0 6.361194 0.252958 -0.611890 31 6 0 7.606794 0.676046 -1.183726 32 1 0 -1.543586 -2.021507 1.015010 33 1 0 -0.341135 1.025298 1.121021 34 1 0 -1.805772 0.414224 1.924112 35 1 0 -0.140026 -2.123292 -1.698996 36 1 0 -1.788614 -2.697633 -1.382208 37 1 0 -0.408854 -3.503386 -0.619128 38 1 0 -1.035545 1.201902 -1.363758 39 1 0 -2.814137 0.022678 -2.538481 40 1 0 -5.978575 -1.386698 0.991375 41 1 0 -5.223764 -0.343253 -3.101739 42 1 0 -3.491537 2.291210 2.283641 43 1 0 3.081596 -1.391274 3.199715 44 1 0 -2.680975 4.504519 -1.146578 45 1 0 5.108594 -1.019387 2.261945 46 1 0 3.068356 -0.041295 -1.378723 47 1 0 7.236033 -0.286079 1.280175 48 1 0 5.216736 0.693707 -2.380210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415983 0.000000 3 F 8.726749 4.677202 0.000000 4 O 4.629872 4.257932 6.293239 0.000000 5 N 5.098632 3.575240 6.179236 2.942917 0.000000 6 N 2.557510 5.299346 8.704129 3.122246 4.781444 7 N 5.972421 4.704370 6.520903 2.794749 1.352932 8 N 7.172573 4.918221 6.351570 4.797432 2.187009 9 N 9.349650 12.790706 15.768209 9.512660 11.010139 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091071 6.355016 2.390539 3.840854 12 C 3.691033 2.935883 6.377608 2.405901 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909610 14 C 3.909399 4.118986 6.393314 2.803598 5.026878 15 C 1.748576 4.124720 7.823434 3.031555 4.304782 16 C 5.218949 1.355860 3.584093 3.730771 3.448744 17 C 6.256455 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222269 9.962090 4.401706 5.638646 19 C 6.514857 2.335384 2.342223 4.862635 4.488621 20 C 7.391052 4.105140 2.351971 4.136255 4.658706 21 C 5.970956 3.764675 6.074147 4.212983 1.341372 22 C 1.717605 5.978134 10.132123 5.149397 5.873146 23 C 7.476080 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597593 11.121873 5.186152 6.576415 25 C 7.105470 5.327731 6.582114 4.035831 2.089622 26 C 4.709789 8.687741 12.422322 6.556207 7.718364 27 C 4.970124 8.011248 11.059081 4.883554 6.617668 28 C 6.082373 9.956491 13.524235 7.469600 8.721533 29 C 6.287467 9.370204 12.278953 6.048468 7.760926 30 C 6.764311 10.267084 13.463103 7.255034 8.744118 31 C 8.194884 11.660114 14.726888 8.480749 9.978650 32 H 2.772960 2.341070 6.045160 3.301369 4.109913 33 H 3.318813 3.870902 7.431225 2.584764 2.073612 34 H 3.408559 2.281846 6.347068 3.351357 2.059488 35 H 4.370558 4.965094 6.959036 2.509496 5.183328 36 H 4.781765 3.951904 5.468826 3.085931 5.178909 37 H 3.809005 4.631959 7.075537 3.833850 5.939644 38 H 5.231724 4.594305 6.399422 0.975981 2.460426 39 H 6.470622 4.486010 4.493740 2.329026 3.873606 40 H 6.910521 2.573424 2.606446 5.833408 5.183469 41 H 8.348626 5.187932 2.590097 4.760246 5.460958 42 H 5.864592 3.388164 6.100510 4.883950 2.130338 43 H 2.453821 6.789135 11.090142 6.193779 6.699907 44 H 8.045497 6.330029 7.073692 4.634142 3.130760 45 H 4.441693 8.666964 12.657841 7.060165 7.985145 46 H 4.893055 7.386573 10.135371 3.942126 5.942234 47 H 6.784519 10.817271 14.517734 8.512143 9.637955 48 H 7.108815 9.843563 12.398723 6.192861 8.047487 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933847 2.250279 0.000000 9 N 7.605815 10.630802 12.598759 0.000000 10 C 3.215013 2.983336 4.495790 10.344968 0.000000 11 C 2.490622 4.463420 5.935314 10.035325 1.559848 12 C 3.543461 2.433346 3.607524 10.356011 1.545744 13 C 4.661412 3.415410 4.392594 11.794259 1.534859 14 C 3.023483 5.387395 7.021143 10.088733 2.551157 15 C 1.293053 4.906083 6.489264 8.861456 2.556739 16 C 5.502449 4.282508 4.641605 12.885319 2.569405 17 C 5.495091 3.710582 4.731106 12.199188 2.548880 18 C 1.379797 5.995192 7.735608 6.861010 4.432522 19 C 6.832971 5.202625 5.187331 14.186490 3.859096 20 C 6.827687 4.728585 5.264756 13.556333 3.840253 21 C 6.021332 2.196512 1.319623 12.187606 3.601386 22 C 2.309339 6.495605 7.940822 7.767780 4.814544 23 C 7.381510 5.363362 5.456915 14.468214 4.325069 24 C 2.456619 6.692315 8.566916 5.386746 5.534370 25 C 6.387547 1.319986 1.353158 11.659553 4.129272 26 C 3.740779 7.885842 9.651137 4.826643 6.826380 27 C 2.828670 6.456229 8.512956 4.829998 5.574922 28 C 4.874028 8.728335 10.560905 3.505541 7.917662 29 C 4.211916 7.456876 9.528341 3.508449 6.863782 30 C 5.066707 8.540221 10.508210 2.591493 7.937985 31 C 6.466827 9.667194 11.640302 1.157089 9.257718 32 H 3.324383 4.975818 6.088884 10.929000 2.141265 33 H 2.921881 2.735610 4.161713 9.370430 2.157146 34 H 4.010917 3.305702 3.916770 11.028424 2.189815 35 H 2.789736 5.287373 7.162969 9.298832 2.822641 36 H 4.059121 5.511293 6.980802 11.047467 2.769216 37 H 3.259919 6.392842 7.979896 10.142313 3.499807 38 H 3.770644 1.950287 4.081808 9.653531 1.941775 39 H 5.273541 3.574479 4.984787 11.504379 2.711062 40 H 7.560407 6.030716 5.727856 15.020419 4.719814 41 H 7.576280 5.313129 5.863345 13.978934 4.712511 42 H 6.363908 3.225817 2.147385 12.788491 4.007229 43 H 3.351265 7.356630 8.685031 7.736100 5.834639 44 H 7.100954 2.100451 2.148387 11.829692 4.965672 45 H 4.100864 8.318323 9.928641 5.628261 7.126465 46 H 2.444743 5.689900 7.832244 5.650219 4.780687 47 H 5.840291 9.688363 11.446275 3.484483 8.901481 48 H 4.840822 7.570354 9.703579 3.489457 7.181949 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902238 3.082167 0.000000 15 C 1.507609 2.899894 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844204 4.480136 17 C 3.563009 3.644049 1.393744 3.627392 4.918466 18 C 3.675400 4.422615 5.905068 4.278557 2.219603 19 C 4.432174 4.393484 2.446658 4.862204 5.814052 20 C 4.733286 4.804583 2.435015 4.684626 6.165403 21 C 4.900764 2.535537 3.615918 6.121892 5.427465 22 C 3.916007 4.576063 6.192785 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191199 6.517448 24 C 4.939408 5.530776 7.036631 5.330408 3.584172 25 C 5.646420 3.479898 4.221151 6.572850 6.157397 26 C 6.166608 6.682086 8.333413 6.593443 4.727560 27 C 5.211161 5.747855 7.034555 5.380258 4.114445 28 C 7.354622 7.797357 9.430517 7.667561 5.972631 29 C 6.571058 7.010563 8.300522 6.648698 5.498392 30 C 7.532647 7.944691 9.420309 7.695684 6.299093 31 C 8.911416 9.267222 10.721581 9.006380 7.714853 32 H 1.093124 2.826301 2.624747 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141506 2.579859 34 H 2.758331 1.088596 2.834568 4.233023 3.100821 35 H 2.162070 4.168411 3.552931 1.089488 2.739091 36 H 2.173475 4.245185 2.716283 1.091656 3.442573 37 H 2.164986 4.701467 4.021584 1.092157 2.716923 38 H 3.223483 2.416016 2.742481 3.769916 3.755753 39 H 3.750589 3.880421 2.126387 3.626152 4.949023 40 H 5.142542 5.073632 3.421957 5.642343 6.450189 41 H 5.617354 5.715878 3.420722 5.387357 7.026751 42 H 5.086887 2.874595 3.924008 6.397673 5.602751 43 H 4.950645 5.457027 7.195031 5.791827 3.496425 44 H 6.496964 4.463366 5.019263 7.290402 7.000799 45 H 6.353406 6.877760 8.607187 6.892689 4.856996 46 H 4.553382 5.128091 6.179798 4.627254 3.701630 47 H 8.295336 8.709875 10.418298 8.638860 6.870418 48 H 7.031991 7.427427 8.542412 6.982362 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627021 6.821511 0.000000 19 C 1.381618 2.780970 7.984090 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729314 4.310818 6.798848 4.487958 4.987999 22 C 6.646701 7.297454 1.365057 7.992966 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898361 7.798470 1.474481 9.249580 9.165308 25 C 4.861948 4.345266 7.250919 5.529773 5.066680 26 C 9.112479 9.156487 2.509589 10.475900 10.518606 27 C 8.083720 7.567626 2.480818 9.389349 8.941248 28 C 10.302022 10.145726 3.778048 11.659427 11.522398 29 C 9.400972 8.732642 3.759061 10.690190 10.097038 30 C 10.435948 9.960622 4.269542 11.761411 11.335899 31 C 11.783957 11.180486 5.703927 13.095581 12.546965 32 H 2.732618 3.834480 4.309850 3.952144 4.793972 33 H 4.128557 4.489985 3.600763 5.458343 5.742157 34 H 2.888383 4.132014 4.740884 4.163710 5.122270 35 H 4.573346 3.848964 4.086575 5.597092 5.005714 36 H 3.398203 2.998778 5.344252 4.179524 3.846823 37 H 4.559796 4.625170 4.298085 5.519360 5.571656 38 H 4.022766 2.918528 4.926481 5.081349 4.236772 39 H 3.344957 1.082604 6.620737 3.863494 2.147659 40 H 2.150446 3.863213 8.629089 1.082296 3.405801 41 H 3.832449 2.164096 8.927928 3.393704 1.083075 42 H 3.660762 4.801647 7.060708 4.346313 5.358968 43 H 7.565801 8.337008 2.207954 8.900162 9.581538 44 H 5.748211 4.895783 7.966438 6.310721 5.522870 45 H 9.241560 9.551491 2.739008 10.604803 10.885636 46 H 7.313439 6.601679 2.664370 8.576629 7.966111 47 H 11.237179 11.178218 4.653450 12.602202 12.552818 48 H 9.734356 8.808978 4.626269 10.970961 10.142654 21 22 23 24 25 21 C 0.000000 22 C 6.868478 0.000000 23 C 5.043326 8.835294 0.000000 24 C 7.775640 2.538227 9.791868 0.000000 25 C 2.087989 7.680937 5.595087 7.925368 0.000000 26 C 8.844673 3.029944 11.092071 1.398755 9.069884 27 C 7.889199 3.766726 9.742782 1.398227 7.678687 28 C 9.864747 4.410949 12.192867 2.419302 9.875385 29 C 9.015204 4.948613 10.974847 2.418631 8.610380 30 C 9.945638 5.212613 12.144157 2.795255 9.669840 31 C 11.167776 6.623555 13.418108 4.229659 10.739250 32 H 4.940919 4.218813 4.815513 5.690457 6.035510 33 H 3.203842 3.832666 6.120534 4.605607 3.871774 34 H 2.648080 4.578723 5.108107 5.994921 4.136967 35 H 6.393213 4.854219 5.749676 4.886787 6.519109 36 H 6.153602 5.777891 4.341769 6.391558 6.577654 37 H 7.003255 4.628223 5.943325 5.360825 7.591878 38 H 3.702631 5.675490 5.133687 5.598725 3.171082 39 H 4.708131 7.286808 3.369636 7.427942 4.306949 40 H 4.986909 8.486810 2.159289 9.959127 6.266769 41 H 5.781260 9.433180 2.138943 9.846525 5.544532 42 H 1.080659 6.923221 5.139297 8.155079 3.146952 43 H 7.607673 1.079181 9.805848 2.942459 8.489478 44 H 3.132014 8.509072 6.182838 8.500620 1.080530 45 H 9.029450 2.734907 11.337360 2.159061 9.482324 46 H 7.255371 4.024909 8.833434 2.140989 6.933419 47 H 10.735261 5.073702 13.185214 3.402323 10.807151 48 H 9.313691 5.888650 11.124712 3.401640 8.674781 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133868 8.073757 7.511006 8.384840 33 H 5.709567 4.866084 6.793946 6.099916 6.965680 34 H 7.037249 6.422622 8.245236 7.725855 8.553166 35 H 6.208875 4.685977 7.148643 5.868609 7.006727 36 H 7.673288 6.362465 8.730102 7.598729 8.701652 37 H 6.500634 5.568190 7.600442 6.816571 7.742333 38 H 6.934385 5.214798 7.774885 6.282923 7.495168 39 H 8.815341 7.018259 9.696794 8.090664 9.378245 40 H 11.126203 10.208072 12.358844 11.536317 12.551049 41 H 11.224222 9.494983 12.156488 10.573962 11.864488 42 H 9.154281 8.433540 10.255794 9.616157 10.469713 43 H 2.921024 4.307780 4.254800 5.307922 5.290331 44 H 9.644648 8.103566 10.338572 8.912526 10.006122 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282717 3.277216 0.000000 34 H 9.915826 2.613043 1.778631 0.000000 35 H 8.253182 3.057151 4.231614 4.726585 0.000000 36 H 9.984728 2.502767 4.713975 4.540452 1.774279 37 H 9.057429 2.480724 4.851977 4.875153 1.772862 38 H 8.660193 4.038193 2.586023 3.467531 3.459950 39 H 10.528914 4.291886 4.529121 4.591824 3.529985 40 H 13.912161 4.480253 6.133128 4.639569 6.470651 41 H 13.013107 5.771297 6.598841 6.124999 5.566024 42 H 11.739009 4.899333 3.588768 2.548360 6.825090 43 H 6.630670 5.153877 4.677166 5.364081 5.908644 44 H 10.977102 6.968150 4.766743 5.188991 7.119653 45 H 4.581281 6.841827 5.931441 7.069500 6.667508 46 H 4.598915 5.560684 4.360157 5.905365 3.838098 47 H 2.670946 8.953420 7.691457 9.091717 8.164377 48 H 2.672875 8.037528 6.577119 8.241415 6.090520 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971628 4.804888 0.000000 39 H 3.128699 4.680003 2.435967 0.000000 40 H 4.990814 6.172186 6.056488 4.945695 0.000000 41 H 4.505569 6.271616 4.790539 2.501493 4.290932 42 H 6.420822 7.176792 4.530122 5.371962 4.624102 43 H 6.813189 5.588186 6.670885 8.347804 9.325422 44 H 7.261048 8.340700 3.696199 4.694894 7.081768 45 H 7.979213 6.701721 7.471967 9.321998 11.165777 46 H 5.535910 4.965284 4.288096 5.996070 9.448515 47 H 9.713296 8.508978 8.810418 10.755620 13.263507 48 H 7.846791 7.236315 6.354719 8.060413 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240458 0.000000 43 H 10.477867 7.589859 0.000000 44 H 5.812858 4.161989 9.319757 0.000000 45 H 11.661213 9.215355 2.264163 10.139475 0.000000 46 H 8.474622 7.866745 4.773334 7.333016 4.286455 47 H 13.207989 11.078363 4.708018 11.277677 2.455119 48 H 10.516650 10.006875 6.327838 8.855392 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995047112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000001003 -0.000000661 2 9 0.000000134 -0.000000866 -0.000000168 3 9 0.000000004 0.000000201 -0.000000071 4 8 -0.000000126 0.000000468 0.000000154 5 7 -0.000000062 -0.000000349 0.000000922 6 7 0.000000076 -0.000000010 -0.000000467 7 7 -0.000000124 0.000000184 0.000001296 8 7 -0.000000178 -0.000000421 0.000001710 9 7 -0.000000088 0.000001036 0.000000018 10 6 0.000000016 -0.000000002 -0.000000029 11 6 0.000000095 -0.000000176 -0.000000471 12 6 -0.000000020 -0.000000452 0.000000422 13 6 0.000000040 0.000000028 -0.000000020 14 6 0.000000062 0.000000316 -0.000000897 15 6 0.000000049 -0.000000332 -0.000000531 16 6 0.000000099 -0.000000350 -0.000000155 17 6 -0.000000118 0.000000510 0.000000033 18 6 0.000000206 -0.000000298 -0.000000429 19 6 0.000000014 -0.000000353 -0.000000124 20 6 0.000000008 0.000000605 0.000000066 21 6 -0.000000147 -0.000000727 0.000001198 22 6 0.000000121 -0.000000783 -0.000000663 23 6 -0.000000056 0.000000158 -0.000000088 24 6 -0.000000005 -0.000000010 -0.000000362 25 6 -0.000000130 -0.000000047 0.000001457 26 6 0.000000024 -0.000000266 -0.000000417 27 6 -0.000000012 0.000000482 -0.000000158 28 6 0.000000077 -0.000000007 -0.000000271 29 6 -0.000000178 0.000000771 -0.000000127 30 6 -0.000000068 0.000000516 -0.000000156 31 6 -0.000000068 0.000000823 -0.000000029 32 1 0.000000144 -0.000000446 -0.000000686 33 1 -0.000000014 -0.000000469 0.000000442 34 1 0.000000078 -0.000000835 0.000000292 35 1 0.000000019 0.000000643 -0.000000793 36 1 0.000000063 0.000000456 -0.000000925 37 1 0.000000126 0.000000216 -0.000001297 38 1 -0.000000112 0.000000470 0.000000554 39 1 -0.000000136 0.000000848 0.000000193 40 1 0.000000095 -0.000000670 -0.000000214 41 1 -0.000000125 0.000000950 0.000000149 42 1 0.000000014 -0.000001064 0.000001069 43 1 0.000000207 -0.000001110 -0.000000633 44 1 -0.000000264 0.000000337 0.000001903 45 1 0.000000160 -0.000000646 -0.000000603 46 1 -0.000000040 0.000000687 -0.000000115 47 1 0.000000081 -0.000000180 -0.000000389 48 1 -0.000000143 0.000001168 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000028 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 42 74 76 98 DE= 1.86D-11 DEPred=-2.79D-11 R=-6.68D-01 Trust test=-6.68D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00136 0.00308 0.00327 0.00469 0.00544 Eigenvalues --- 0.00933 0.01032 0.01186 0.01531 0.01709 Eigenvalues --- 0.01858 0.01957 0.02025 0.02109 0.02124 Eigenvalues --- 0.02174 0.02192 0.02201 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02260 0.02271 0.02295 Eigenvalues --- 0.02304 0.02317 0.02355 0.02424 0.02509 Eigenvalues --- 0.02567 0.02918 0.02970 0.03920 0.04888 Eigenvalues --- 0.05037 0.05091 0.05499 0.05606 0.05686 Eigenvalues --- 0.05858 0.05918 0.06443 0.06546 0.07296 Eigenvalues --- 0.07986 0.08353 0.08448 0.09433 0.12397 Eigenvalues --- 0.14255 0.15163 0.15410 0.15970 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16021 Eigenvalues --- 0.16038 0.16090 0.16131 0.16850 0.17174 Eigenvalues --- 0.17997 0.19469 0.20694 0.22007 0.22240 Eigenvalues --- 0.22826 0.23194 0.23217 0.24082 0.24168 Eigenvalues --- 0.24472 0.24746 0.24873 0.25017 0.25175 Eigenvalues --- 0.25480 0.25843 0.26285 0.27025 0.27682 Eigenvalues --- 0.28131 0.28780 0.29578 0.30680 0.31698 Eigenvalues --- 0.32433 0.32748 0.34016 0.34569 0.34642 Eigenvalues --- 0.34779 0.34815 0.34971 0.35124 0.35265 Eigenvalues --- 0.35514 0.35544 0.35601 0.35654 0.35697 Eigenvalues --- 0.35767 0.35810 0.35918 0.36021 0.36197 Eigenvalues --- 0.36546 0.40631 0.42449 0.42588 0.42859 Eigenvalues --- 0.43280 0.44423 0.45143 0.46383 0.46758 Eigenvalues --- 0.47017 0.47186 0.47792 0.48150 0.48235 Eigenvalues --- 0.48927 0.49697 0.50357 0.51200 0.52524 Eigenvalues --- 0.52922 0.53471 0.55265 0.56677 0.61917 Eigenvalues --- 0.63887 0.66810 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.45092172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36361469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 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-3.13488 D102 0.01527 -0.00000 0.00000 0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000017 0.000004 NO Predicted change in Energy=-5.858410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759751 2.566666 2 9 0 -3.543445 -1.055002 1.754654 3 9 0 -7.013410 -1.082253 -1.381399 4 8 0 -0.862330 0.244471 -1.287217 5 7 0 -2.099017 2.037833 0.691473 6 7 0 1.536899 -1.035415 0.247053 7 7 0 -1.809542 2.731366 -0.433534 8 7 0 -3.459837 3.749822 0.707970 9 7 0 8.612164 1.017458 -1.643648 10 6 0 -1.548991 -0.227379 -0.153787 11 6 0 -0.892900 -1.582429 0.254270 12 6 0 -1.400880 0.801087 0.990611 13 6 0 -3.031319 -0.457730 -0.478489 14 6 0 -0.803453 -2.536951 -0.940207 15 6 0 0.470509 -1.411111 0.874470 16 6 0 -3.957856 -0.859278 0.478601 17 6 0 -3.517294 -0.278533 -1.772413 18 6 0 2.641096 -0.992006 1.073311 19 6 0 -5.295857 -1.076196 0.211079 20 6 0 -4.853219 -0.484087 -2.093817 21 6 0 -3.086807 2.660115 1.352014 22 6 0 2.395867 -1.350554 2.367408 23 6 0 -5.720542 -0.879300 -1.091541 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652972 3.745240 -0.378301 26 6 0 5.119440 -0.637670 1.247359 27 6 0 3.985947 -0.089338 -0.805791 28 6 0 6.322554 -0.229887 0.699564 29 6 0 5.185178 0.320076 -1.363208 30 6 0 6.361194 0.252954 -0.611898 31 6 0 7.606792 0.676040 -1.183738 32 1 0 -1.543585 -2.021499 1.015024 33 1 0 -0.341143 1.025302 1.121035 34 1 0 -1.805783 0.414228 1.924118 35 1 0 -0.140028 -2.123295 -1.698983 36 1 0 -1.788616 -2.697636 -1.382190 37 1 0 -0.408853 -3.503385 -0.619110 38 1 0 -1.035536 1.201906 -1.363745 39 1 0 -2.814126 0.022678 -2.538479 40 1 0 -5.978578 -1.386703 0.991363 41 1 0 -5.223750 -0.343257 -3.101748 42 1 0 -3.491573 2.291198 2.283620 43 1 0 3.081603 -1.391263 3.199719 44 1 0 -2.680963 4.504524 -1.146577 45 1 0 5.108606 -1.019429 2.261925 46 1 0 3.068346 -0.041256 -1.378708 47 1 0 7.236044 -0.286124 1.280149 48 1 0 5.216725 0.693743 -2.380201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629869 4.257932 6.293239 0.000000 5 N 5.098634 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299352 8.704127 3.122241 4.781448 7 N 5.972416 4.704377 6.520919 2.794751 1.352932 8 N 7.172580 4.918218 6.351557 4.797426 2.187009 9 N 9.349650 12.790714 15.768199 9.512654 11.010148 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390540 3.840854 12 C 3.691036 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118980 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823435 3.031551 4.304784 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611619 3.608557 2.749143 3.667124 18 C 2.536731 6.222278 9.962090 4.401700 5.638652 19 C 6.514867 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658707 21 C 5.970966 3.764668 6.074131 4.212977 1.341372 22 C 1.717605 5.978147 10.132128 5.149392 5.873151 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597602 11.121870 5.186146 6.576422 25 C 7.105469 5.327735 6.582120 4.035828 2.089622 26 C 4.709789 8.687755 12.422322 6.556205 7.718384 27 C 4.970123 8.011250 11.059072 4.883543 6.617662 28 C 6.082373 9.956504 13.524233 7.469597 8.721553 29 C 6.287466 9.370206 12.278942 6.048458 7.760922 30 C 6.764311 10.267092 13.463095 7.255027 8.744126 31 C 8.194884 11.660122 14.726879 8.480742 9.978659 32 H 2.772960 2.341070 6.045164 3.301370 4.109911 33 H 3.318811 3.870902 7.431225 2.584765 2.073611 34 H 3.408567 2.281846 6.347068 3.351357 2.059489 35 H 4.370558 4.965088 6.959023 2.509499 5.183329 36 H 4.781764 3.951893 5.468815 3.085939 5.178908 37 H 3.809003 4.631954 7.075531 3.833853 5.939644 38 H 5.231717 4.594306 6.399427 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873605 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460958 42 H 5.864608 3.388148 6.100480 4.883942 2.130337 43 H 2.453821 6.789149 11.090149 6.193773 6.699912 44 H 8.045494 6.330035 7.073705 4.634141 3.130760 45 H 4.441693 8.666982 12.657845 7.060165 7.985174 46 H 4.893054 7.386570 10.135359 3.942109 5.942214 47 H 6.784520 10.817287 14.517734 8.512142 9.637981 48 H 7.108814 9.843562 12.398708 6.192848 8.047474 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933851 2.250279 0.000000 9 N 7.605814 10.630795 12.598774 0.000000 10 C 3.215012 2.983341 4.495785 10.344968 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543467 2.433346 3.607524 10.356022 1.545744 13 C 4.661410 3.415420 4.392585 11.794256 1.534859 14 C 3.023482 5.387401 7.021137 10.088731 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502451 4.282519 4.641597 12.885320 2.569405 17 C 5.495087 3.710595 4.731094 12.199177 2.548880 18 C 1.379797 5.995187 7.735618 6.861010 4.432522 19 C 6.832972 5.202638 5.187322 14.186488 3.859096 20 C 6.827682 4.728599 5.264742 13.556321 3.840253 21 C 6.021340 2.196512 1.319623 12.187626 3.601380 22 C 2.309339 6.495599 7.940833 7.767780 4.814545 23 C 7.381507 5.363376 5.456903 14.468205 4.325070 24 C 2.456619 6.692309 8.566928 5.386745 5.534370 25 C 6.387545 1.319986 1.353158 11.659553 4.129271 26 C 3.740778 7.885848 9.651167 4.826643 6.826384 27 C 2.828671 6.456210 8.512950 4.829998 5.574917 28 C 4.874027 8.728340 10.560934 3.505542 7.917666 29 C 4.211917 7.456858 9.528338 3.508449 6.863778 30 C 5.066707 8.540215 10.508224 2.591493 7.937985 31 C 6.466827 9.667188 11.640317 1.157089 9.257717 32 H 3.324383 4.975820 6.088879 10.928999 2.141265 33 H 2.921889 2.735605 4.161716 9.370444 2.157146 34 H 4.010927 3.305702 3.916771 11.028439 2.189815 35 H 2.789735 5.287379 7.162964 9.298831 2.822641 36 H 4.059120 5.511303 6.980792 11.047465 2.769217 37 H 3.259918 6.392847 7.979890 10.142310 3.499807 38 H 3.770636 1.950289 4.081802 9.653522 1.941776 39 H 5.273534 3.574489 4.984774 11.504364 2.711061 40 H 7.560409 6.030729 5.727849 15.020420 4.719814 41 H 7.576273 5.313143 5.863329 13.978916 4.712511 42 H 6.363921 3.225817 2.147385 12.788522 4.007219 43 H 3.351265 7.356622 8.685045 7.736099 5.834640 44 H 7.100949 2.100451 2.148387 11.829684 4.965673 45 H 4.100861 8.318338 9.928683 5.628261 7.126472 46 H 2.444746 5.689867 7.832220 5.650219 4.780677 47 H 5.840290 9.688374 11.446315 3.484483 8.901486 48 H 4.840823 7.570327 9.703563 3.489456 7.181942 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733286 4.804583 2.435015 4.684621 6.165402 21 C 4.900760 2.535537 3.615906 6.121884 5.427470 22 C 3.916007 4.576070 6.192787 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191192 6.517449 24 C 4.939407 5.530786 7.036630 5.330406 3.584172 25 C 5.646419 3.479898 4.221154 6.572851 6.157396 26 C 6.166606 6.682104 8.333416 6.593435 4.727559 27 C 5.211162 5.747854 7.034549 5.380263 4.114446 28 C 7.354620 7.797375 9.430518 7.667553 5.972630 29 C 6.571058 7.010564 8.300515 6.648702 5.498392 30 C 7.532646 7.944701 9.420307 7.695682 6.299093 31 C 8.911415 9.267232 10.721578 9.006378 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162070 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755747 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142541 5.073632 3.421957 5.642335 6.450193 41 H 5.617354 5.715878 3.420722 5.387353 7.026749 42 H 5.086880 2.874596 3.923988 6.397661 5.602758 43 H 4.950646 5.457033 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353403 6.877785 8.607193 6.892675 4.856994 46 H 4.553384 5.128080 6.179787 4.627268 3.701631 47 H 8.295334 8.709898 10.418302 8.638849 6.870417 48 H 7.031992 7.427422 8.542402 6.982372 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729303 4.310803 6.798863 4.487945 4.987982 22 C 6.646709 7.297453 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798464 1.474481 9.249582 9.165302 25 C 4.861952 4.345268 7.250919 5.529779 5.066684 26 C 9.112486 9.156483 2.509589 10.475906 10.518602 27 C 8.083717 7.567615 2.480818 9.389345 8.941236 28 C 10.302029 10.145721 3.778048 11.659431 11.522392 29 C 9.400969 8.732629 3.759061 10.690185 10.097024 30 C 10.435949 9.960613 4.269541 11.761410 11.335889 31 C 11.783958 11.180476 5.703927 13.095580 12.546953 32 H 2.732620 3.834484 4.309851 3.952148 4.793976 33 H 4.128557 4.489985 3.600772 5.458343 5.742157 34 H 2.888382 4.132013 4.740897 4.163710 5.122269 35 H 4.573338 3.848956 4.086574 5.597082 5.005704 36 H 3.398192 2.998777 5.344250 4.179512 3.846818 37 H 4.559791 4.625168 4.298082 5.519354 5.571652 38 H 4.022769 2.918533 4.926471 5.081354 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660739 4.801623 7.060730 4.346286 5.358940 43 H 7.565810 8.337009 2.207954 8.900173 9.581539 44 H 5.748219 4.895790 7.966433 6.310732 5.522879 45 H 9.241571 9.551491 2.739007 10.604812 10.885635 46 H 7.313431 6.601664 2.664370 8.576621 7.966096 47 H 11.237187 11.178215 4.653450 12.602209 12.552813 48 H 9.734349 8.808962 4.626268 10.970952 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043310 8.835299 0.000000 24 C 7.775657 2.538227 9.791866 0.000000 25 C 2.087990 7.680938 5.595093 7.925369 0.000000 26 C 8.844707 3.029945 11.092072 1.398755 9.069898 27 C 7.889200 3.766725 9.742773 1.398227 7.678671 28 C 9.864780 4.410949 12.192865 2.419302 9.875398 29 C 9.015207 4.948612 10.974837 2.418631 8.610365 30 C 9.945657 5.212612 12.144151 2.795255 9.669840 31 C 11.167796 6.623554 13.418101 4.229659 10.739249 32 H 4.940911 4.218814 4.815518 5.690457 6.035509 33 H 3.203847 3.832670 6.120535 4.605619 3.871772 34 H 2.648081 4.578736 5.108107 5.994936 4.136968 35 H 6.393207 4.854218 5.749665 4.886786 6.519109 36 H 6.153590 5.777890 4.341759 6.391556 6.577656 37 H 7.003249 4.628220 5.943320 5.360822 7.591878 38 H 3.702625 5.675481 5.133692 5.598715 3.171079 39 H 4.708117 7.286804 3.369636 7.427932 4.306948 40 H 4.986897 8.486821 2.159289 9.959131 6.266775 41 H 5.781242 9.433179 2.138943 9.846516 5.544535 42 H 1.080659 6.923245 5.139267 8.155105 3.146953 43 H 7.607691 1.079181 9.805855 2.942458 8.489478 44 H 3.132015 8.509068 6.182849 8.500615 1.080530 45 H 9.029495 2.734909 11.337364 2.159060 9.482350 46 H 7.255354 4.024907 8.833422 2.140989 6.933386 47 H 10.735304 5.073703 13.185215 3.402323 10.807173 48 H 9.313683 5.888649 11.124699 3.401640 8.674754 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384840 33 H 5.709588 4.866085 6.793967 6.099920 6.965694 34 H 7.037273 6.422626 8.245259 7.725861 8.553181 35 H 6.208866 4.685984 7.148636 5.868614 7.006726 36 H 7.673280 6.362471 8.730095 7.598734 8.701651 37 H 6.500620 5.568199 7.600430 6.816578 7.742330 38 H 6.934381 5.214779 7.774881 6.282907 7.495158 39 H 8.815333 7.018244 9.696785 8.090647 9.378232 40 H 11.126212 10.208070 12.358852 11.536315 12.551051 41 H 11.224215 9.494968 12.156478 10.573945 11.864474 42 H 9.154325 8.433548 10.255837 9.616168 10.469741 43 H 2.921025 4.307778 4.254801 5.307920 5.290330 44 H 9.644656 8.103543 10.338579 8.912503 10.006115 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282731 3.277210 0.000000 34 H 9.915841 2.613038 1.778631 0.000000 35 H 8.253180 3.057151 4.231620 4.726587 0.000000 36 H 9.984726 2.502766 4.713977 4.540448 1.774279 37 H 9.057426 2.480725 4.851978 4.875152 1.772862 38 H 8.660184 4.038193 2.586021 3.467530 3.459954 39 H 10.528900 4.291890 4.529121 4.591823 3.529979 40 H 13.912162 4.480255 6.133128 4.639569 6.470641 41 H 13.013091 5.771302 6.598841 6.124999 5.566014 42 H 11.739039 4.899321 3.588776 2.548361 6.825081 43 H 6.630669 5.153878 4.677168 5.364094 5.908643 44 H 10.977094 6.968151 4.766740 5.188992 7.119655 45 H 4.581282 6.841824 5.931469 7.069531 6.667494 46 H 4.598915 5.560686 4.360146 5.905359 3.838115 47 H 2.670947 8.953419 7.691483 9.091745 8.164366 48 H 2.672875 8.037530 6.577117 8.241415 6.090531 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128704 4.680004 2.435972 0.000000 40 H 4.990800 6.172179 6.056492 4.945695 0.000000 41 H 4.505566 6.271613 4.790544 2.501493 4.290932 42 H 6.420802 7.176781 4.530115 5.371941 4.624076 43 H 6.813188 5.588184 6.670874 8.347800 9.325435 44 H 7.261054 8.340702 3.696197 4.694897 7.081780 45 H 7.979199 6.701698 7.471968 9.321993 11.165790 46 H 5.535923 4.965304 4.288068 5.996052 9.448508 47 H 9.713286 8.508960 8.810417 10.755612 13.263518 48 H 7.846800 7.236329 6.354698 8.060393 11.875627 41 42 43 44 45 41 H 0.000000 42 H 6.240430 0.000000 43 H 10.477867 7.589888 0.000000 44 H 5.812868 4.161989 9.319751 0.000000 45 H 11.661208 9.215412 2.264168 10.139494 0.000000 46 H 8.474605 7.866736 4.773331 7.332978 4.286454 47 H 13.207980 11.078417 4.708020 11.277692 2.455119 48 H 10.516630 10.006875 6.327835 8.855358 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994338666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2480 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3455 3178. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 -0.000000988 -0.000000637 2 9 0.000000103 -0.000000833 -0.000000305 3 9 -0.000000055 0.000000208 -0.000000088 4 8 -0.000000056 0.000000417 0.000000174 5 7 -0.000000131 -0.000000452 0.000001054 6 7 -0.000000019 -0.000000030 -0.000000386 7 7 -0.000000105 -0.000000083 0.000001069 8 7 -0.000000019 -0.000000499 0.000001669 9 7 -0.000000286 0.000000983 0.000000136 10 6 -0.000000027 -0.000000042 0.000000018 11 6 0.000000036 -0.000000111 -0.000000562 12 6 0.000000010 -0.000000474 0.000000401 13 6 -0.000000066 0.000000007 0.000000109 14 6 0.000000077 0.000000322 -0.000000906 15 6 0.000000292 -0.000000277 -0.000000614 16 6 0.000000013 -0.000000389 -0.000000126 17 6 0.000000018 0.000000525 0.000000147 18 6 -0.000000086 -0.000000299 -0.000000557 19 6 0.000000157 -0.000000309 -0.000000151 20 6 -0.000000151 0.000000582 0.000000011 21 6 -0.000000018 -0.000000529 0.000001098 22 6 0.000000185 -0.000000853 -0.000000519 23 6 0.000000016 0.000000130 0.000000089 24 6 0.000000096 -0.000000032 -0.000000311 25 6 -0.000000409 0.000000164 0.000001735 26 6 0.000000116 -0.000000222 -0.000000426 27 6 -0.000000089 0.000000461 -0.000000219 28 6 -0.000000017 -0.000000001 -0.000000204 29 6 -0.000000141 0.000000743 -0.000000157 30 6 -0.000000152 0.000000488 -0.000000069 31 6 0.000000318 0.000000937 -0.000000246 32 1 0.000000125 -0.000000472 -0.000000673 33 1 0.000000024 -0.000000443 0.000000453 34 1 0.000000060 -0.000000824 0.000000264 35 1 0.000000023 0.000000650 -0.000000778 36 1 0.000000056 0.000000442 -0.000000934 37 1 0.000000135 0.000000219 -0.000001310 38 1 -0.000000126 0.000000507 0.000000528 39 1 -0.000000094 0.000000864 0.000000122 40 1 0.000000118 -0.000000657 -0.000000264 41 1 -0.000000133 0.000000968 0.000000096 42 1 0.000000025 -0.000001035 0.000001055 43 1 0.000000206 -0.000001109 -0.000000626 44 1 -0.000000257 0.000000292 0.000001897 45 1 0.000000138 -0.000000596 -0.000000567 46 1 -0.000000069 0.000000629 -0.000000135 47 1 0.000000085 -0.000000116 -0.000000380 48 1 -0.000000123 0.000001136 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000075 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 42 74 76 99 DE= -1.96D-11 DEPred=-5.86D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00074 0.00326 0.00333 0.00461 0.00582 Eigenvalues --- 0.00934 0.01042 0.01172 0.01534 0.01722 Eigenvalues --- 0.01858 0.01966 0.02027 0.02113 0.02124 Eigenvalues --- 0.02174 0.02193 0.02202 0.02213 0.02229 Eigenvalues --- 0.02235 0.02237 0.02260 0.02271 0.02295 Eigenvalues --- 0.02304 0.02317 0.02356 0.02438 0.02511 Eigenvalues --- 0.02570 0.02925 0.03051 0.03921 0.04711 Eigenvalues --- 0.04930 0.05172 0.05504 0.05605 0.05694 Eigenvalues --- 0.05895 0.05943 0.06465 0.06590 0.07178 Eigenvalues --- 0.07548 0.08412 0.08524 0.09442 0.12470 Eigenvalues --- 0.14294 0.15244 0.15394 0.15978 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16023 Eigenvalues --- 0.16042 0.16109 0.16131 0.16892 0.17243 Eigenvalues --- 0.18044 0.19441 0.20650 0.22017 0.22242 Eigenvalues --- 0.22838 0.23209 0.23239 0.24119 0.24188 Eigenvalues --- 0.24499 0.24757 0.24874 0.25022 0.25203 Eigenvalues --- 0.25509 0.25838 0.26300 0.27061 0.27848 Eigenvalues --- 0.28112 0.28734 0.29544 0.30271 0.31723 Eigenvalues --- 0.32438 0.32733 0.34098 0.34566 0.34648 Eigenvalues --- 0.34788 0.34831 0.34990 0.35127 0.35305 Eigenvalues --- 0.35516 0.35548 0.35596 0.35651 0.35702 Eigenvalues --- 0.35768 0.35797 0.35891 0.36012 0.36213 Eigenvalues --- 0.36548 0.40776 0.42535 0.42622 0.42884 Eigenvalues --- 0.43281 0.44479 0.45236 0.46359 0.46636 Eigenvalues --- 0.47013 0.47133 0.47796 0.48138 0.48259 Eigenvalues --- 0.49010 0.49722 0.50553 0.51161 0.52745 Eigenvalues --- 0.52927 0.53576 0.55291 0.56684 0.61787 Eigenvalues --- 0.63849 0.66907 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.13211732D-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: 0.09031 0.90969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 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0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 0.00000 -0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 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-0.00000 -0.71854 D7 1.40387 -0.00000 -0.00001 0.00001 -0.00000 1.40387 D8 3.11045 0.00000 0.00000 -0.00000 0.00000 3.11045 D9 0.00171 0.00000 -0.00000 0.00000 -0.00000 0.00171 D10 -0.99010 0.00000 0.00001 -0.00001 0.00000 -0.99010 D11 1.09651 0.00000 0.00001 -0.00001 0.00000 1.09651 D12 -3.12425 0.00000 0.00001 -0.00001 0.00000 -3.12425 D13 2.11075 0.00000 0.00002 -0.00001 0.00000 2.11076 D14 -2.08582 0.00000 0.00002 -0.00001 0.00000 -2.08581 D15 -0.02339 0.00000 0.00002 -0.00001 0.00000 -0.02339 D16 -0.00630 -0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D18 -3.11066 -0.00000 -0.00000 0.00000 -0.00000 -3.11066 D19 0.03582 -0.00000 -0.00001 0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 -0.00000 0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 0.00000 -0.00000 0.00000 0.00223 D23 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D25 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D26 0.00777 0.00000 -0.00000 0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 0.00001 -0.00000 0.00000 -0.89722 D31 1.26636 0.00000 0.00001 -0.00000 0.00000 1.26637 D32 -2.96776 -0.00000 0.00001 -0.00000 0.00000 -2.96775 D33 -2.96654 0.00000 0.00001 -0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00001 -0.00000 0.00000 -0.80294 D35 1.24612 0.00000 0.00001 -0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00001 -0.00000 0.00000 1.19603 D37 -2.92356 0.00000 0.00001 -0.00000 0.00000 -2.92356 D38 -0.87450 -0.00000 0.00001 -0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 -0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 0.00000 -3.05642 D43 1.14113 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-0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 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=-2.252705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759758 2.566661 2 9 0 -3.543442 -1.055005 1.754653 3 9 0 -7.013413 -1.082248 -1.381394 4 8 0 -0.862332 0.244471 -1.287220 5 7 0 -2.099015 2.037831 0.691475 6 7 0 1.536898 -1.035416 0.247050 7 7 0 -1.809543 2.731365 -0.433533 8 7 0 -3.459831 3.749823 0.707979 9 7 0 8.612164 1.017460 -1.643644 10 6 0 -1.548991 -0.227380 -0.153789 11 6 0 -0.892901 -1.582431 0.254264 12 6 0 -1.400878 0.801084 0.990610 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803454 -2.536950 -0.940214 15 6 0 0.470509 -1.411114 0.874465 16 6 0 -3.957855 -0.859278 0.478601 17 6 0 -3.517297 -0.278530 -1.772413 18 6 0 2.641095 -0.992008 1.073310 19 6 0 -5.295857 -1.076195 0.211081 20 6 0 -4.853223 -0.484082 -2.093815 21 6 0 -3.086801 2.660115 1.352021 22 6 0 2.395865 -1.350560 2.367405 23 6 0 -5.720544 -0.879297 -1.091538 24 6 0 3.935179 -0.570504 0.506055 25 6 0 -2.652970 3.745240 -0.378296 26 6 0 5.119435 -0.637648 1.247368 27 6 0 3.985951 -0.089358 -0.805798 28 6 0 6.322550 -0.229865 0.699574 29 6 0 5.185183 0.320056 -1.363214 30 6 0 6.361194 0.252955 -0.611896 31 6 0 7.606793 0.676041 -1.183735 32 1 0 -1.543586 -2.021503 1.015018 33 1 0 -0.341140 1.025299 1.121032 34 1 0 -1.805780 0.414224 1.924117 35 1 0 -0.140028 -2.123293 -1.698989 36 1 0 -1.788616 -2.697634 -1.382198 37 1 0 -0.408854 -3.503385 -0.619119 38 1 0 -1.035538 1.201906 -1.363747 39 1 0 -2.814130 0.022683 -2.538479 40 1 0 -5.978577 -1.386704 0.991365 41 1 0 -5.223755 -0.343250 -3.101745 42 1 0 -3.491563 2.291198 2.283628 43 1 0 3.081601 -1.391272 3.199716 44 1 0 -2.680964 4.504525 -1.146572 45 1 0 5.108598 -1.019390 2.261940 46 1 0 3.068353 -0.041292 -1.378722 47 1 0 7.236036 -0.286085 1.280166 48 1 0 5.216732 0.693707 -2.380213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629870 4.257932 6.293239 0.000000 5 N 5.098634 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299350 8.704128 3.122242 4.781445 7 N 5.972417 4.704377 6.520916 2.794751 1.352932 8 N 7.172579 4.918221 6.351561 4.797427 2.187009 9 N 9.349650 12.790712 15.768202 9.512656 11.010145 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691035 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118981 6.393308 2.803601 5.026878 15 C 1.748576 4.124724 7.823435 3.031552 4.304783 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611619 3.608557 2.749143 3.667124 18 C 2.536731 6.222275 9.962090 4.401702 5.638649 19 C 6.514864 2.335384 2.342224 4.862634 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658706 21 C 5.970964 3.764672 6.074135 4.212978 1.341372 22 C 1.717605 5.978142 10.132127 5.149393 5.873149 23 C 7.476085 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597599 11.121871 5.186148 6.576419 25 C 7.105469 5.327735 6.582120 4.035829 2.089622 26 C 4.709789 8.687749 12.422321 6.556204 7.718370 27 C 4.970124 8.011251 11.059075 4.883549 6.617671 28 C 6.082373 9.956498 13.524233 7.469596 8.721540 29 C 6.287466 9.370207 12.278946 6.048464 7.760929 30 C 6.764311 10.267090 13.463098 7.255030 8.744123 31 C 8.194884 11.660119 14.726882 8.480745 9.978656 32 H 2.772960 2.341069 6.045163 3.301370 4.109911 33 H 3.318811 3.870902 7.431225 2.584765 2.073611 34 H 3.408565 2.281847 6.347068 3.351357 2.059488 35 H 4.370558 4.965089 6.959027 2.509498 5.183329 36 H 4.781764 3.951896 5.468819 3.085937 5.178909 37 H 3.809003 4.631954 7.075533 3.833852 5.939644 38 H 5.231719 4.594307 6.399426 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329025 3.873605 40 H 6.910528 2.573424 2.606447 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460958 42 H 5.864605 3.388154 6.100487 4.883943 2.130337 43 H 2.453821 6.789144 11.090147 6.193775 6.699910 44 H 8.045495 6.330035 7.073704 4.634141 3.130760 45 H 4.441693 8.666973 12.657843 7.060162 7.985151 46 H 4.893055 7.386575 10.135364 3.942121 5.942235 47 H 6.784520 10.817279 14.517733 8.512139 9.637962 48 H 7.108815 9.843565 12.398714 6.192856 8.047490 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933849 2.250279 0.000000 9 N 7.605814 10.630796 12.598770 0.000000 10 C 3.215012 2.983340 4.495787 10.344968 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543465 2.433346 3.607524 10.356019 1.545744 13 C 4.661411 3.415418 4.392588 11.794257 1.534859 14 C 3.023483 5.387400 7.021139 10.088731 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556738 16 C 5.502450 4.282517 4.641601 12.885320 2.569405 17 C 5.495088 3.710592 4.731096 12.199181 2.548880 18 C 1.379797 5.995186 7.735614 6.861010 4.432522 19 C 6.832972 5.202636 5.187326 14.186488 3.859096 20 C 6.827684 4.728596 5.264745 13.556325 3.840253 21 C 6.021337 2.196512 1.319623 12.187621 3.601382 22 C 2.309339 6.495600 7.940829 7.767780 4.814545 23 C 7.381508 5.363374 5.456907 14.468208 4.325070 24 C 2.456619 6.692309 8.566923 5.386746 5.534370 25 C 6.387544 1.319986 1.353158 11.659552 4.129272 26 C 3.740779 7.885837 9.651148 4.826643 6.826380 27 C 2.828670 6.456223 8.512961 4.829998 5.574921 28 C 4.874028 8.728330 10.560916 3.505542 7.917663 29 C 4.211916 7.456870 9.528347 3.508449 6.863781 30 C 5.066707 8.540215 10.508219 2.591493 7.937985 31 C 6.466827 9.667189 11.640312 1.157089 9.257717 32 H 3.324383 4.975820 6.088881 10.929000 2.141265 33 H 2.921886 2.735606 4.161715 9.370440 2.157146 34 H 4.010924 3.305702 3.916771 11.028435 2.189815 35 H 2.789736 5.287377 7.162965 9.298831 2.822641 36 H 4.059121 5.511300 6.980795 11.047466 2.769217 37 H 3.259919 6.392846 7.979892 10.142310 3.499807 38 H 3.770637 1.950288 4.081804 9.653524 1.941776 39 H 5.273536 3.574486 4.984776 11.504369 2.711061 40 H 7.560408 6.030727 5.727853 15.020420 4.719814 41 H 7.576275 5.313140 5.863332 13.978922 4.712511 42 H 6.363917 3.225817 2.147385 12.788514 4.007222 43 H 3.351265 7.356624 8.685041 7.736101 5.834640 44 H 7.100949 2.100451 2.148387 11.829685 4.965673 45 H 4.100863 8.318318 9.928653 5.628261 7.126466 46 H 2.444743 5.689893 7.832245 5.650219 4.780686 47 H 5.840291 9.688357 11.446288 3.484483 8.901481 48 H 4.840822 7.570348 9.703583 3.489457 7.181948 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844199 4.480139 17 C 3.563009 3.644049 1.393744 3.627390 4.918466 18 C 3.675400 4.422620 5.905069 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733286 4.804583 2.435015 4.684623 6.165403 21 C 4.900761 2.535537 3.615909 6.121886 5.427468 22 C 3.916007 4.576067 6.192786 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191194 6.517449 24 C 4.939407 5.530782 7.036630 5.330407 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166608 6.682093 8.333413 6.593442 4.727560 27 C 5.211160 5.747860 7.034552 5.380257 4.114445 28 C 7.354622 7.797364 9.430516 7.667559 5.972631 29 C 6.571057 7.010568 8.300519 6.648697 5.498392 30 C 7.532647 7.944698 9.420307 7.695683 6.299093 31 C 8.911416 9.267229 10.721579 9.006379 7.714853 32 H 1.093124 2.826298 2.624749 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579860 34 H 2.758331 1.088596 2.834567 4.233022 3.100826 35 H 2.162070 4.168413 3.552927 1.089489 2.739091 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742484 3.769919 3.755749 39 H 3.750590 3.880420 2.126387 3.626153 4.949021 40 H 5.142541 5.073632 3.421957 5.642337 6.450191 41 H 5.617354 5.715877 3.420722 5.387355 7.026750 42 H 5.086882 2.874596 3.923993 6.397664 5.602756 43 H 4.950645 5.457031 7.195033 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000797 45 H 6.353406 6.877767 8.607188 6.892687 4.856996 46 H 4.553382 5.128095 6.179794 4.627254 3.701629 47 H 8.295336 8.709883 10.418298 8.638858 6.870418 48 H 7.031991 7.427432 8.542408 6.982362 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729306 4.310806 6.798858 4.487949 4.987986 22 C 6.646706 7.297453 1.365057 7.992971 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798466 1.474481 9.249581 9.165304 25 C 4.861953 4.345267 7.250917 5.529779 5.066684 26 C 9.112482 9.156483 2.509589 10.475902 10.518602 27 C 8.083720 7.567620 2.480818 9.389348 8.941241 28 C 10.302025 10.145722 3.778048 11.659428 11.522393 29 C 9.400971 8.732634 3.759061 10.690188 10.097029 30 C 10.435949 9.960615 4.269541 11.761410 11.335892 31 C 11.783958 11.180480 5.703927 13.095580 12.546957 32 H 2.732619 3.834483 4.309851 3.952146 4.793975 33 H 4.128557 4.489985 3.600768 5.458343 5.742157 34 H 2.888383 4.132013 4.740892 4.163710 5.122269 35 H 4.573340 3.848959 4.086575 5.597084 5.005707 36 H 3.398195 2.998778 5.344251 4.179515 3.846820 37 H 4.559792 4.625169 4.298083 5.519355 5.571654 38 H 4.022769 2.918532 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660745 4.801628 7.060723 4.346293 5.358946 43 H 7.565807 8.337009 2.207954 8.900169 9.581539 44 H 5.748219 4.895789 7.966433 6.310731 5.522878 45 H 9.241565 9.551489 2.739008 10.604807 10.885634 46 H 7.313437 6.601672 2.664370 8.576626 7.966103 47 H 11.237182 11.178214 4.653450 12.602204 12.552814 48 H 9.734354 8.808969 4.626268 10.970957 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043314 8.835297 0.000000 24 C 7.775651 2.538227 9.791866 0.000000 25 C 2.087990 7.680936 5.595093 7.925366 0.000000 26 C 8.844688 3.029944 11.092071 1.398755 9.069883 27 C 7.889208 3.766726 9.742777 1.398227 7.678684 28 C 9.864762 4.410949 12.192865 2.419302 9.875384 29 C 9.015214 4.948613 10.974841 2.418631 8.610377 30 C 9.945651 5.212613 12.144153 2.795255 9.669838 31 C 11.167790 6.623555 13.418103 4.229659 10.739248 32 H 4.940913 4.218813 4.815516 5.690457 6.035510 33 H 3.203846 3.832668 6.120534 4.605615 3.871772 34 H 2.648081 4.578732 5.108107 5.994931 4.136968 35 H 6.393209 4.854218 5.749668 4.886787 6.519109 36 H 6.153593 5.777890 4.341762 6.391558 6.577656 37 H 7.003250 4.628221 5.943322 5.360823 7.591878 38 H 3.702627 5.675483 5.133691 5.598717 3.171080 39 H 4.708119 7.286806 3.369636 7.427936 4.306947 40 H 4.986901 8.486817 2.159289 9.959129 6.266775 41 H 5.781245 9.433180 2.138943 9.846519 5.544534 42 H 1.080659 6.923238 5.139274 8.155097 3.146953 43 H 7.607686 1.079181 9.805852 2.942459 8.489477 44 H 3.132014 8.509068 6.182848 8.500614 1.080530 45 H 9.029467 2.734907 11.337362 2.159061 9.482325 46 H 7.255375 4.024908 8.833428 2.140989 6.933413 47 H 10.735279 5.073702 13.185213 3.402323 10.807151 48 H 9.313699 5.888650 11.124704 3.401640 8.674777 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709574 4.866092 6.793955 6.099925 6.965690 34 H 7.037260 6.422630 8.245247 7.725864 8.553177 35 H 6.208874 4.685978 7.148642 5.868609 7.006726 36 H 7.673287 6.362465 8.730101 7.598729 8.701652 37 H 6.500631 5.568190 7.600439 6.816570 7.742331 38 H 6.934377 5.214789 7.774877 6.282915 7.495160 39 H 8.815335 7.018250 9.696787 8.090654 9.378236 40 H 11.126208 10.208071 12.358848 11.536317 12.551051 41 H 11.224216 9.494973 12.156481 10.573951 11.864478 42 H 9.154304 8.433553 10.255817 9.616172 10.469733 43 H 2.921024 4.307780 4.254800 5.307922 5.290331 44 H 9.644642 8.103557 10.338566 8.912517 10.006115 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282727 3.277211 0.000000 34 H 9.915837 2.613039 1.778631 0.000000 35 H 8.253181 3.057151 4.231618 4.726587 0.000000 36 H 9.984727 2.502766 4.713977 4.540449 1.774279 37 H 9.057427 2.480725 4.851978 4.875153 1.772862 38 H 8.660186 4.038193 2.586021 3.467530 3.459953 39 H 10.528905 4.291890 4.529121 4.591823 3.529982 40 H 13.912162 4.480254 6.133129 4.639569 6.470643 41 H 13.013096 5.771301 6.598840 6.124998 5.566018 42 H 11.739031 4.899324 3.588774 2.548361 6.825083 43 H 6.630670 5.153877 4.677168 5.364090 5.908643 44 H 10.977094 6.968151 4.766740 5.188992 7.119655 45 H 4.581282 6.841827 5.931447 7.069512 6.667507 46 H 4.598915 5.560684 4.360164 5.905372 3.838100 47 H 2.670947 8.953420 7.691466 9.091729 8.164375 48 H 2.672875 8.037528 6.577128 8.241423 6.090520 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804890 0.000000 39 H 3.128704 4.680005 2.435971 0.000000 40 H 4.990803 6.172181 6.056492 4.945695 0.000000 41 H 4.505568 6.271615 4.790543 2.501493 4.290932 42 H 6.420807 7.176784 4.530117 5.371945 4.624083 43 H 6.813188 5.588184 6.670877 8.347801 9.325431 44 H 7.261053 8.340702 3.696198 4.694896 7.081779 45 H 7.979211 6.701717 7.471959 9.321993 11.165784 46 H 5.535911 4.965285 4.288087 5.996060 9.448513 47 H 9.713295 8.508974 8.810410 10.755613 13.263512 48 H 7.846791 7.236315 6.354711 8.060401 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240436 0.000000 43 H 10.477867 7.589881 0.000000 44 H 5.812866 4.161989 9.319752 0.000000 45 H 11.661209 9.215380 2.264164 10.139470 0.000000 46 H 8.474612 7.866754 4.773333 7.333007 4.286455 47 H 13.207982 11.078389 4.708019 11.277672 2.455119 48 H 10.516638 10.006888 6.327838 8.855383 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994305508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2856 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 -0.000000947 -0.000000712 2 9 0.000000117 -0.000000844 -0.000000211 3 9 -0.000000024 0.000000203 -0.000000070 4 8 -0.000000072 0.000000459 0.000000167 5 7 -0.000000034 -0.000000377 0.000000836 6 7 0.000000074 -0.000000014 -0.000000477 7 7 -0.000000164 0.000000083 0.000001289 8 7 -0.000000252 -0.000000343 0.000001607 9 7 -0.000000133 0.000001025 0.000000045 10 6 -0.000000012 -0.000000013 0.000000037 11 6 0.000000075 -0.000000133 -0.000000537 12 6 -0.000000001 -0.000000427 0.000000436 13 6 -0.000000014 0.000000039 -0.000000036 14 6 0.000000075 0.000000325 -0.000000906 15 6 0.000000039 -0.000000354 -0.000000480 16 6 0.000000048 -0.000000375 -0.000000146 17 6 -0.000000052 0.000000518 0.000000128 18 6 0.000000111 -0.000000306 -0.000000416 19 6 0.000000084 -0.000000335 -0.000000117 20 6 -0.000000082 0.000000582 0.000000070 21 6 0.000000025 -0.000000771 0.000001217 22 6 0.000000168 -0.000000822 -0.000000594 23 6 -0.000000001 0.000000159 -0.000000070 24 6 0.000000030 -0.000000013 -0.000000384 25 6 -0.000000150 -0.000000020 0.000001582 26 6 0.000000066 -0.000000261 -0.000000432 27 6 -0.000000040 0.000000489 -0.000000162 28 6 0.000000056 -0.000000010 -0.000000283 29 6 -0.000000130 0.000000773 -0.000000098 30 6 -0.000000057 0.000000523 -0.000000148 31 6 -0.000000035 0.000000828 -0.000000055 32 1 0.000000147 -0.000000465 -0.000000694 33 1 -0.000000022 -0.000000457 0.000000454 34 1 0.000000065 -0.000000831 0.000000264 35 1 0.000000021 0.000000646 -0.000000787 36 1 0.000000063 0.000000448 -0.000000930 37 1 0.000000131 0.000000219 -0.000001306 38 1 -0.000000114 0.000000464 0.000000541 39 1 -0.000000125 0.000000848 0.000000169 40 1 0.000000100 -0.000000670 -0.000000236 41 1 -0.000000129 0.000000958 0.000000130 42 1 -0.000000034 -0.000001054 0.000001093 43 1 0.000000192 -0.000001105 -0.000000650 44 1 -0.000000269 0.000000320 0.000001911 45 1 0.000000151 -0.000000645 -0.000000593 46 1 -0.000000051 0.000000685 -0.000000114 47 1 0.000000075 -0.000000173 -0.000000400 48 1 -0.000000137 0.000001171 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 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 42 74 76 100 DE= -7.41D-11 DEPred=-2.25D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00138 0.00304 0.00325 0.00455 0.00545 Eigenvalues --- 0.00939 0.01031 0.01176 0.01532 0.01711 Eigenvalues --- 0.01858 0.01964 0.02027 0.02111 0.02124 Eigenvalues --- 0.02174 0.02192 0.02201 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02260 0.02271 0.02296 Eigenvalues --- 0.02304 0.02317 0.02356 0.02433 0.02511 Eigenvalues --- 0.02568 0.02937 0.02999 0.03924 0.04904 Eigenvalues --- 0.05085 0.05097 0.05504 0.05606 0.05682 Eigenvalues --- 0.05884 0.05949 0.06479 0.06552 0.07277 Eigenvalues --- 0.07982 0.08404 0.08461 0.09428 0.12394 Eigenvalues --- 0.14155 0.15200 0.15409 0.15969 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16023 Eigenvalues --- 0.16039 0.16085 0.16133 0.16854 0.17188 Eigenvalues --- 0.18043 0.19464 0.20749 0.21996 0.22234 Eigenvalues --- 0.22817 0.23150 0.23227 0.24072 0.24160 Eigenvalues --- 0.24480 0.24736 0.24874 0.25017 0.25195 Eigenvalues --- 0.25503 0.25831 0.26347 0.27062 0.27618 Eigenvalues --- 0.28097 0.28787 0.29592 0.30761 0.31709 Eigenvalues --- 0.32480 0.32712 0.34023 0.34566 0.34629 Eigenvalues --- 0.34773 0.34804 0.34969 0.35108 0.35261 Eigenvalues --- 0.35513 0.35543 0.35590 0.35648 0.35692 Eigenvalues --- 0.35758 0.35815 0.35928 0.36020 0.36200 Eigenvalues --- 0.36574 0.40704 0.42335 0.42591 0.42861 Eigenvalues --- 0.43333 0.44421 0.45128 0.46371 0.46739 Eigenvalues --- 0.47048 0.47175 0.47768 0.48140 0.48161 Eigenvalues --- 0.48905 0.49695 0.50275 0.51250 0.52532 Eigenvalues --- 0.52959 0.53474 0.55331 0.56677 0.61884 Eigenvalues --- 0.63747 0.66881 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.66910870D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86515 0.13485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 -0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 -0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 -0.00000 0.00000 0.00000 2.10714 A73 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0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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=-1.140605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759756 2.566662 2 9 0 -3.543444 -1.055005 1.754652 3 9 0 -7.013411 -1.082249 -1.381397 4 8 0 -0.862331 0.244473 -1.287217 5 7 0 -2.099017 2.037832 0.691476 6 7 0 1.536899 -1.035414 0.247051 7 7 0 -1.809543 2.731367 -0.433530 8 7 0 -3.459837 3.749820 0.707976 9 7 0 8.612165 1.017455 -1.643648 10 6 0 -1.548991 -0.227379 -0.153787 11 6 0 -0.892900 -1.582429 0.254267 12 6 0 -1.400880 0.801085 0.990612 13 6 0 -3.031320 -0.457729 -0.478489 14 6 0 -0.803453 -2.536948 -0.940212 15 6 0 0.470509 -1.411112 0.874467 16 6 0 -3.957856 -0.859278 0.478600 17 6 0 -3.517296 -0.278530 -1.772413 18 6 0 2.641096 -0.992007 1.073310 19 6 0 -5.295857 -1.076196 0.211080 20 6 0 -4.853221 -0.484082 -2.093816 21 6 0 -3.086807 2.660112 1.352018 22 6 0 2.395866 -1.350558 2.367406 23 6 0 -5.720543 -0.879297 -1.091540 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652973 3.745240 -0.378296 26 6 0 5.119437 -0.637651 1.247366 27 6 0 3.985951 -0.089357 -0.805798 28 6 0 6.322551 -0.229868 0.699571 29 6 0 5.185183 0.320057 -1.363215 30 6 0 6.361195 0.252953 -0.611898 31 6 0 7.606794 0.676038 -1.183738 32 1 0 -1.543585 -2.021501 1.015020 33 1 0 -0.341142 1.025301 1.121035 34 1 0 -1.805782 0.414225 1.924119 35 1 0 -0.140028 -2.123291 -1.698987 36 1 0 -1.788615 -2.697633 -1.382196 37 1 0 -0.408853 -3.503383 -0.619117 38 1 0 -1.035537 1.201908 -1.363744 39 1 0 -2.814128 0.022684 -2.538478 40 1 0 -5.978577 -1.386705 0.991363 41 1 0 -5.223752 -0.343250 -3.101746 42 1 0 -3.491572 2.291194 2.283623 43 1 0 3.081603 -1.391271 3.199716 44 1 0 -2.680965 4.504525 -1.146571 45 1 0 5.108600 -1.019394 2.261938 46 1 0 3.068353 -0.041288 -1.378720 47 1 0 7.236038 -0.286091 1.280162 48 1 0 5.216732 0.693709 -2.380213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098635 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299351 8.704127 3.122242 4.781447 7 N 5.972417 4.704378 6.520918 2.794751 1.352932 8 N 7.172581 4.918218 6.351555 4.797426 2.187009 9 N 9.349650 12.790714 15.768201 9.512656 11.010149 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691036 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118980 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031551 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222277 9.962090 4.401701 5.638651 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970966 3.764669 6.074129 4.212977 1.341372 22 C 1.717605 5.978145 10.132128 5.149393 5.873151 23 C 7.476086 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597601 11.121870 5.186147 6.576422 25 C 7.105470 5.327735 6.582119 4.035828 2.089622 26 C 4.709789 8.687751 12.422321 6.556203 7.718374 27 C 4.970124 8.011253 11.059074 4.883548 6.617673 28 C 6.082373 9.956500 13.524233 7.469595 8.721544 29 C 6.287466 9.370209 12.278945 6.048463 7.760932 30 C 6.764311 10.267092 13.463097 7.255029 8.744127 31 C 8.194884 11.660122 14.726881 8.480744 9.978661 32 H 2.772960 2.341069 6.045164 3.301370 4.109911 33 H 3.318812 3.870902 7.431225 2.584765 2.073611 34 H 3.408567 2.281847 6.347068 3.351357 2.059488 35 H 4.370558 4.965088 6.959025 2.509499 5.183329 36 H 4.781764 3.951894 5.468817 3.085938 5.178908 37 H 3.809003 4.631953 7.075532 3.833853 5.939644 38 H 5.231718 4.594307 6.399427 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864608 3.388149 6.100479 4.883942 2.130337 43 H 2.453821 6.789147 11.090149 6.193775 6.699913 44 H 8.045495 6.330035 7.073703 4.634140 3.130760 45 H 4.441693 8.666976 12.657843 7.060162 7.985156 46 H 4.893055 7.386576 10.135362 3.942119 5.942235 47 H 6.784520 10.817282 14.517733 8.512139 9.637968 48 H 7.108815 9.843566 12.398712 6.192855 8.047492 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933851 2.250279 0.000000 9 N 7.605814 10.630798 12.598777 0.000000 10 C 3.215013 2.983340 4.495785 10.344969 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559847 12 C 3.543466 2.433346 3.607524 10.356023 1.545744 13 C 4.661411 3.415420 4.392584 11.794257 1.534859 14 C 3.023482 5.387401 7.021136 10.088730 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556739 16 C 5.502451 4.282518 4.641597 12.885321 2.569405 17 C 5.495088 3.710594 4.731092 12.199179 2.548880 18 C 1.379797 5.995187 7.735618 6.861010 4.432522 19 C 6.832972 5.202638 5.187321 14.186489 3.859096 20 C 6.827683 4.728598 5.264740 13.556323 3.840253 21 C 6.021339 2.196512 1.319623 12.187628 3.601380 22 C 2.309339 6.495600 7.940833 7.767780 4.814545 23 C 7.381508 5.363376 5.456902 14.468207 4.325069 24 C 2.456619 6.692309 8.566928 5.386746 5.534370 25 C 6.387545 1.319986 1.353158 11.659556 4.129271 26 C 3.740779 7.885839 9.651155 4.826644 6.826381 27 C 2.828670 6.456223 8.512964 4.829998 5.574922 28 C 4.874028 8.728332 10.560924 3.505542 7.917664 29 C 4.211916 7.456870 9.528351 3.508449 6.863781 30 C 5.066707 8.540216 10.508226 2.591493 7.937986 31 C 6.466827 9.667191 11.640320 1.157089 9.257718 32 H 3.324383 4.975820 6.088879 10.929000 2.141265 33 H 2.921888 2.735605 4.161716 9.370445 2.157146 34 H 4.010926 3.305702 3.916771 11.028439 2.189815 35 H 2.789736 5.287378 7.162963 9.298830 2.822641 36 H 4.059121 5.511302 6.980792 11.047465 2.769217 37 H 3.259918 6.392846 7.979890 10.142308 3.499807 38 H 3.770636 1.950289 4.081802 9.653524 1.941776 39 H 5.273535 3.574488 4.984772 11.504367 2.711061 40 H 7.560409 6.030728 5.727849 15.020420 4.719814 41 H 7.576274 5.313142 5.863327 13.978919 4.712511 42 H 6.363920 3.225817 2.147385 12.788524 4.007219 43 H 3.351265 7.356624 8.685046 7.736101 5.834640 44 H 7.100949 2.100451 2.148387 11.829688 4.965672 45 H 4.100863 8.318320 9.928662 5.628261 7.126467 46 H 2.444743 5.689892 7.832246 5.650219 4.780685 47 H 5.840291 9.688360 11.446298 3.484483 8.901483 48 H 4.840822 7.570347 9.703586 3.489457 7.181948 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918466 18 C 3.675400 4.422622 5.905069 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615905 6.121884 5.427470 22 C 3.916007 4.576069 6.192787 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191193 6.517449 24 C 4.939407 5.530785 7.036630 5.330406 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166608 6.682096 8.333414 6.593440 4.727560 27 C 5.211161 5.747862 7.034552 5.380257 4.114445 28 C 7.354621 7.797368 9.430517 7.667558 5.972631 29 C 6.571057 7.010571 8.300518 6.648697 5.498392 30 C 7.532647 7.944702 9.420308 7.695682 6.299093 31 C 8.911416 9.267233 10.721579 9.006378 7.714853 32 H 1.093124 2.826297 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100827 35 H 2.162070 4.168413 3.552926 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769919 3.755748 39 H 3.750590 3.880420 2.126387 3.626153 4.949021 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086880 2.874596 3.923988 6.397661 5.602757 43 H 4.950645 5.457033 7.195034 5.791826 3.496425 44 H 6.496963 4.463366 5.019267 7.290403 7.000796 45 H 6.353406 6.877772 8.607189 6.892685 4.856996 46 H 4.553382 5.128096 6.179793 4.627255 3.701629 47 H 8.295336 8.709887 10.418299 8.638857 6.870418 48 H 7.031991 7.427434 8.542407 6.982362 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729302 4.310801 6.798862 4.487944 4.987981 22 C 6.646708 7.297454 1.365057 7.992973 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798465 1.474481 9.249582 9.165303 25 C 4.861952 4.345266 7.250919 5.529778 5.066682 26 C 9.112484 9.156483 2.509589 10.475903 10.518602 27 C 8.083720 7.567618 2.480818 9.389348 8.941240 28 C 10.302026 10.145721 3.778048 11.659429 11.522392 29 C 9.400971 8.732633 3.759061 10.690188 10.097027 30 C 10.435950 9.960614 4.269541 11.761411 11.335891 31 C 11.783958 11.180478 5.703928 13.095580 12.546955 32 H 2.732620 3.834484 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600771 5.458343 5.742156 34 H 2.888383 4.132013 4.740896 4.163710 5.122269 35 H 4.573338 3.848957 4.086575 5.597083 5.005705 36 H 3.398193 2.998778 5.344251 4.179513 3.846819 37 H 4.559791 4.625169 4.298082 5.519354 5.571654 38 H 4.022769 2.918533 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660739 4.801622 7.060729 4.346286 5.358938 43 H 7.565809 8.337009 2.207954 8.900171 9.581540 44 H 5.748219 4.895788 7.966434 6.310731 5.522877 45 H 9.241567 9.551489 2.739008 10.604809 10.885634 46 H 7.313436 6.601670 2.664370 8.576625 7.966101 47 H 11.237184 11.178214 4.653450 12.602206 12.552813 48 H 9.734354 8.808967 4.626268 10.970956 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043309 8.835298 0.000000 24 C 7.775656 2.538227 9.791866 0.000000 25 C 2.087989 7.680938 5.595091 7.925369 0.000000 26 C 8.844695 3.029944 11.092071 1.398755 9.069888 27 C 7.889212 3.766726 9.742776 1.398227 7.678685 28 C 9.864770 4.410949 12.192865 2.419302 9.875389 29 C 9.015218 4.948613 10.974840 2.418631 8.610379 30 C 9.945658 5.212613 12.144152 2.795255 9.669842 31 C 11.167798 6.623555 13.418102 4.229659 10.739252 32 H 4.940911 4.218813 4.815517 5.690457 6.035509 33 H 3.203847 3.832670 6.120534 4.605618 3.871772 34 H 2.648081 4.578735 5.108106 5.994935 4.136968 35 H 6.393207 4.854218 5.749666 4.886786 6.519108 36 H 6.153590 5.777890 4.341760 6.391557 6.577655 37 H 7.003248 4.628220 5.943321 5.360822 7.591878 38 H 3.702625 5.675482 5.133692 5.598716 3.171079 39 H 4.708115 7.286805 3.369636 7.427934 4.306946 40 H 4.986897 8.486819 2.159289 9.959131 6.266775 41 H 5.781240 9.433180 2.138943 9.846517 5.544532 42 H 1.080659 6.923245 5.139266 8.155104 3.146953 43 H 7.607692 1.079181 9.805854 2.942459 8.489480 44 H 3.132014 8.509069 6.182848 8.500615 1.080530 45 H 9.029475 2.734907 11.337362 2.159061 9.482330 46 H 7.255377 4.024908 8.833426 2.140989 6.933413 47 H 10.735288 5.073702 13.185214 3.402323 10.807157 48 H 9.313702 5.888650 11.124703 3.401640 8.674777 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709579 4.866095 6.793960 6.099929 6.965694 34 H 7.037265 6.422633 8.245252 7.725867 8.553181 35 H 6.208873 4.685977 7.148641 5.868608 7.006725 36 H 7.673285 6.362465 8.730100 7.598728 8.701651 37 H 6.500628 5.568189 7.600437 6.816569 7.742329 38 H 6.934376 5.214788 7.774877 6.282914 7.495160 39 H 8.815334 7.018248 9.696785 8.090651 9.378234 40 H 11.126209 10.208072 12.358850 11.536317 12.551052 41 H 11.224215 9.494971 12.156479 10.573949 11.864476 42 H 9.154313 8.433558 10.255828 9.616179 10.469742 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644645 8.103558 10.338570 8.912518 10.006117 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282732 3.277211 0.000000 34 H 9.915841 2.613038 1.778631 0.000000 35 H 8.253180 3.057151 4.231620 4.726587 0.000000 36 H 9.984726 2.502766 4.713977 4.540448 1.774279 37 H 9.057425 2.480725 4.851978 4.875153 1.772862 38 H 8.660186 4.038193 2.586021 3.467530 3.459953 39 H 10.528903 4.291890 4.529121 4.591823 3.529981 40 H 13.912163 4.480255 6.133128 4.639569 6.470641 41 H 13.013094 5.771302 6.598840 6.124998 5.566016 42 H 11.739040 4.899321 3.588776 2.548361 6.825080 43 H 6.630670 5.153877 4.677170 5.364093 5.908643 44 H 10.977098 6.968151 4.766740 5.188992 7.119654 45 H 4.581282 6.841827 5.931452 7.069517 6.667505 46 H 4.598915 5.560684 4.360166 5.905373 3.838101 47 H 2.670947 8.953420 7.691471 9.091735 8.164373 48 H 2.672875 8.037528 6.577131 8.241425 6.090520 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804891 0.000000 39 H 3.128704 4.680005 2.435971 0.000000 40 H 4.990801 6.172179 6.056492 4.945695 0.000000 41 H 4.505568 6.271614 4.790544 2.501493 4.290932 42 H 6.420802 7.176781 4.530116 5.371940 4.624075 43 H 6.813188 5.588183 6.670876 8.347801 9.325433 44 H 7.261053 8.340701 3.696197 4.694895 7.081779 45 H 7.979209 6.701714 7.471959 9.321992 11.165786 46 H 5.535912 4.965285 4.288085 5.996058 9.448512 47 H 9.713293 8.508971 8.810411 10.755612 13.263514 48 H 7.846791 7.236315 6.354710 8.060399 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240429 0.000000 43 H 10.477867 7.589888 0.000000 44 H 5.812865 4.161989 9.319753 0.000000 45 H 11.661209 9.215391 2.264164 10.139474 0.000000 46 H 8.474609 7.866756 4.773333 7.333005 4.286455 47 H 13.207981 11.078401 4.708019 11.277676 2.455119 48 H 10.516635 10.006892 6.327838 8.855383 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994060037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000000947 -0.000000734 2 9 0.000000135 -0.000000862 -0.000000174 3 9 -0.000000020 0.000000207 -0.000000061 4 8 -0.000000089 0.000000488 0.000000186 5 7 -0.000000038 -0.000000258 0.000000723 6 7 0.000000082 -0.000000022 -0.000000481 7 7 -0.000000331 0.000000003 0.000001262 8 7 -0.000000227 -0.000000246 0.000001699 9 7 -0.000000143 0.000001041 0.000000068 10 6 0.000000009 -0.000000015 0.000000031 11 6 0.000000095 -0.000000126 -0.000000549 12 6 -0.000000015 -0.000000406 0.000000422 13 6 -0.000000015 0.000000045 -0.000000061 14 6 0.000000069 0.000000318 -0.000000915 15 6 -0.000000022 -0.000000369 -0.000000453 16 6 0.000000084 -0.000000355 -0.000000167 17 6 -0.000000066 0.000000512 0.000000119 18 6 0.000000208 -0.000000291 -0.000000352 19 6 0.000000028 -0.000000337 -0.000000128 20 6 -0.000000052 0.000000583 0.000000078 21 6 0.000000068 -0.000000857 0.000001304 22 6 0.000000149 -0.000000809 -0.000000641 23 6 -0.000000008 0.000000168 -0.000000096 24 6 0.000000030 -0.000000015 -0.000000401 25 6 -0.000000007 -0.000000112 0.000001503 26 6 0.000000004 -0.000000246 -0.000000454 27 6 -0.000000035 0.000000449 -0.000000118 28 6 0.000000027 -0.000000005 -0.000000225 29 6 -0.000000184 0.000000747 -0.000000116 30 6 -0.000000071 0.000000529 -0.000000148 31 6 0.000000046 0.000000841 -0.000000110 32 1 0.000000146 -0.000000475 -0.000000683 33 1 -0.000000024 -0.000000466 0.000000452 34 1 0.000000069 -0.000000839 0.000000272 35 1 0.000000020 0.000000647 -0.000000782 36 1 0.000000067 0.000000447 -0.000000931 37 1 0.000000133 0.000000214 -0.000001308 38 1 -0.000000116 0.000000447 0.000000549 39 1 -0.000000136 0.000000837 0.000000183 40 1 0.000000097 -0.000000669 -0.000000226 41 1 -0.000000126 0.000000955 0.000000146 42 1 -0.000000032 -0.000001033 0.000001121 43 1 0.000000188 -0.000001100 -0.000000661 44 1 -0.000000289 0.000000338 0.000001906 45 1 0.000000152 -0.000000629 -0.000000585 46 1 -0.000000046 0.000000662 -0.000000127 47 1 0.000000090 -0.000000145 -0.000000390 48 1 -0.000000121 0.000001157 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000048 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 74 76 101 DE= 4.68D-11 DEPred=-1.14D-12 R=-4.11D+01 Trust test=-4.11D+01 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -1 Eigenvalues --- 0.00102 0.00326 0.00330 0.00472 0.00585 Eigenvalues --- 0.00931 0.01036 0.01179 0.01533 0.01716 Eigenvalues --- 0.01858 0.01968 0.02028 0.02114 0.02125 Eigenvalues --- 0.02174 0.02193 0.02202 0.02213 0.02229 Eigenvalues --- 0.02235 0.02237 0.02260 0.02271 0.02296 Eigenvalues --- 0.02304 0.02317 0.02356 0.02434 0.02513 Eigenvalues --- 0.02570 0.02934 0.03059 0.03927 0.04782 Eigenvalues --- 0.04979 0.05206 0.05507 0.05607 0.05690 Eigenvalues --- 0.05868 0.05902 0.06490 0.06576 0.07175 Eigenvalues --- 0.07620 0.08407 0.08481 0.09455 0.12453 Eigenvalues --- 0.14382 0.15205 0.15472 0.15972 0.15996 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16024 Eigenvalues --- 0.16044 0.16107 0.16131 0.16888 0.17191 Eigenvalues --- 0.18031 0.19420 0.20579 0.22021 0.22243 Eigenvalues --- 0.22840 0.23195 0.23252 0.24113 0.24161 Eigenvalues --- 0.24491 0.24762 0.24880 0.25036 0.25205 Eigenvalues --- 0.25481 0.25821 0.26376 0.27078 0.27819 Eigenvalues --- 0.28013 0.28754 0.29564 0.30470 0.31734 Eigenvalues --- 0.32436 0.32732 0.34056 0.34567 0.34638 Eigenvalues --- 0.34785 0.34817 0.34984 0.35146 0.35290 Eigenvalues --- 0.35515 0.35547 0.35585 0.35649 0.35699 Eigenvalues --- 0.35761 0.35798 0.35912 0.36016 0.36207 Eigenvalues --- 0.36542 0.40770 0.42491 0.42649 0.42858 Eigenvalues --- 0.43287 0.44480 0.45236 0.46335 0.46725 Eigenvalues --- 0.47056 0.47148 0.47770 0.48145 0.48247 Eigenvalues --- 0.48981 0.49710 0.50515 0.51350 0.52466 Eigenvalues --- 0.52966 0.53568 0.55331 0.56701 0.61886 Eigenvalues --- 0.63919 0.66891 1.30205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.03898424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02475070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 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0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.033407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739652 -1.759790 2.566641 2 9 0 -3.543433 -1.055011 1.754653 3 9 0 -7.013424 -1.082231 -1.381371 4 8 0 -0.862339 0.244471 -1.287233 5 7 0 -2.099003 2.037827 0.691478 6 7 0 1.536896 -1.035418 0.247040 7 7 0 -1.809546 2.731359 -0.433534 8 7 0 -3.459808 3.749827 0.708006 9 7 0 8.612165 1.017473 -1.643625 10 6 0 -1.548992 -0.227383 -0.153799 11 6 0 -0.892902 -1.582437 0.254245 12 6 0 -1.400867 0.801077 0.990603 13 6 0 -3.031324 -0.457727 -0.478491 14 6 0 -0.803455 -2.536947 -0.940241 15 6 0 0.470506 -1.411127 0.874449 16 6 0 -3.957854 -0.859277 0.478604 17 6 0 -3.517308 -0.278522 -1.772410 18 6 0 2.641092 -0.992017 1.073303 19 6 0 -5.295858 -1.076189 0.211093 20 6 0 -4.853237 -0.484069 -2.093804 21 6 0 -3.086774 2.660116 1.352041 22 6 0 2.395859 -1.350588 2.367393 23 6 0 -5.720553 -0.879284 -1.091523 24 6 0 3.935176 -0.570505 0.506056 25 6 0 -2.652965 3.745240 -0.378281 26 6 0 5.119418 -0.637575 1.247399 27 6 0 3.985964 -0.089426 -0.805821 28 6 0 6.322533 -0.229788 0.699609 29 6 0 5.185196 0.319991 -1.363233 30 6 0 6.361193 0.252962 -0.611887 31 6 0 7.606793 0.676051 -1.183721 32 1 0 -1.543588 -2.021514 1.014994 33 1 0 -0.341128 1.025288 1.121017 34 1 0 -1.805763 0.414214 1.924111 35 1 0 -0.140027 -2.123286 -1.699012 36 1 0 -1.788616 -2.697625 -1.382229 37 1 0 -0.408859 -3.503385 -0.619152 38 1 0 -1.035547 1.201906 -1.363758 39 1 0 -2.814145 0.022691 -2.538480 40 1 0 -5.978574 -1.386699 0.991380 41 1 0 -5.223775 -0.343232 -3.101731 42 1 0 -3.491523 2.291202 2.283654 43 1 0 3.081594 -1.391317 3.199704 44 1 0 -2.680966 4.504526 -1.146556 45 1 0 5.108569 -1.019256 2.261994 46 1 0 3.068377 -0.041414 -1.378767 47 1 0 7.236008 -0.285950 1.280225 48 1 0 5.216758 0.693589 -2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415978 0.000000 3 F 8.726745 4.677202 0.000000 4 O 4.629879 4.257932 6.293238 0.000000 5 N 5.098636 3.575243 6.179239 2.942917 0.000000 6 N 2.557510 5.299342 8.704130 3.122249 4.781435 7 N 5.972427 4.704372 6.520906 2.794748 1.352931 8 N 7.172578 4.918224 6.351572 4.797432 2.187010 9 N 9.349652 12.790702 15.768214 9.512664 11.010130 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091070 6.355016 2.390539 3.840854 12 C 3.691038 2.935885 6.377609 2.405901 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909611 14 C 3.909395 4.118988 6.393317 2.803596 5.026878 15 C 1.748576 4.124716 7.823433 3.031558 4.304780 16 C 5.218945 1.355860 3.584093 3.730771 3.448746 17 C 6.256455 3.611618 3.608557 2.749142 3.667125 18 C 2.536731 6.222262 9.962090 4.401711 5.638638 19 C 6.514852 2.335384 2.342224 4.862634 4.488624 20 C 7.391050 4.105140 2.351971 4.136254 4.658708 21 C 5.970960 3.764678 6.074149 4.212982 1.341372 22 C 1.717605 5.978127 10.132120 5.149404 5.873145 23 C 7.476076 3.587680 1.340416 4.990328 4.980387 24 C 3.983940 7.597587 11.121874 5.186156 6.576404 25 C 7.105475 5.327734 6.582118 4.035830 2.089622 26 C 4.709789 8.687724 12.422318 6.556201 7.718317 27 C 4.970126 8.011254 11.059089 4.883573 6.617698 28 C 6.082373 9.956475 13.524233 7.469595 8.721491 29 C 6.287468 9.370208 12.278961 6.048484 7.760950 30 C 6.764312 10.267079 13.463106 7.255038 8.744107 31 C 8.194886 11.660109 14.726893 8.480753 9.978641 32 H 2.772958 2.341069 6.045157 3.301369 4.109914 33 H 3.318821 3.870903 7.431226 2.584764 2.073612 34 H 3.408560 2.281849 6.347070 3.351357 2.059488 35 H 4.370555 4.965096 6.959043 2.509495 5.183327 36 H 4.781762 3.951909 5.468831 3.085926 5.178909 37 H 3.809000 4.631959 7.075539 3.833849 5.939644 38 H 5.231731 4.594306 6.399422 0.975981 2.460425 39 H 6.470624 4.486010 4.493739 2.329024 3.873606 40 H 6.910514 2.573424 2.606446 5.833408 5.183472 41 H 8.348625 5.187932 2.590097 4.760244 5.460959 42 H 5.864594 3.388167 6.100512 4.883949 2.130337 43 H 2.453820 6.789128 11.090138 6.193788 6.699911 44 H 8.045503 6.330032 7.073697 4.634142 3.130759 45 H 4.441693 8.666938 12.657835 7.060153 7.985072 46 H 4.893058 7.386591 10.135384 3.942161 5.942303 47 H 6.784519 10.817249 14.517729 8.512133 9.637893 48 H 7.108817 9.843575 12.398735 6.192884 8.047537 6 7 8 9 10 6 N 0.000000 7 N 5.084335 0.000000 8 N 6.933838 2.250279 0.000000 9 N 7.605814 10.630795 12.598749 0.000000 10 C 3.215011 2.983336 4.495790 10.344968 0.000000 11 C 2.490623 4.463419 5.935314 10.035325 1.559847 12 C 3.543452 2.433346 3.607524 10.356004 1.545744 13 C 4.661411 3.415411 4.392595 11.794261 1.534859 14 C 3.023486 5.387394 7.021144 10.088734 2.551157 15 C 1.293053 4.906082 6.489262 8.861456 2.556739 16 C 5.502447 4.282510 4.641607 12.885319 2.569405 17 C 5.495094 3.710583 4.731107 12.199194 2.548880 18 C 1.379798 5.995187 7.735600 6.861011 4.432521 19 C 6.832970 5.202628 5.187334 14.186490 3.859096 20 C 6.827689 4.728587 5.264757 13.556340 3.840253 21 C 6.021322 2.196511 1.319624 12.187595 3.601386 22 C 2.309339 6.495608 7.940821 7.767783 4.814545 23 C 7.381511 5.363364 5.456917 14.468218 4.325070 24 C 2.456619 6.692306 8.566904 5.386746 5.534368 25 C 6.387539 1.319986 1.353158 11.659544 4.129272 26 C 3.740783 7.885797 9.651081 4.826644 6.826368 27 C 2.828666 6.456265 8.512993 4.829998 5.574935 28 C 4.874031 8.728294 10.560852 3.505542 7.917652 29 C 4.211913 7.456906 9.528374 3.508450 6.863791 30 C 5.066707 8.540213 10.508199 2.591494 7.937984 31 C 6.466827 9.667187 11.640292 1.157089 9.257717 32 H 3.324383 4.975818 6.088885 10.929000 2.141264 33 H 2.921868 2.735610 4.161714 9.370420 2.157145 34 H 4.010907 3.305702 3.916771 11.028413 2.189815 35 H 2.789739 5.287372 7.162970 9.298833 2.822643 36 H 4.059124 5.511291 6.980803 11.047468 2.769215 37 H 3.259926 6.392841 7.979896 10.142316 3.499807 38 H 3.770644 1.950287 4.081807 9.653533 1.941775 39 H 5.273545 3.574479 4.984786 11.504388 2.711061 40 H 7.560405 6.030719 5.727860 15.020418 4.719814 41 H 7.576283 5.313130 5.863345 13.978943 4.712511 42 H 6.363898 3.225817 2.147385 12.788479 4.007228 43 H 3.351265 7.356638 8.685037 7.736105 5.834642 44 H 7.100947 2.100451 2.148387 11.829684 4.965672 45 H 4.100872 8.318251 9.928551 5.628260 7.126446 46 H 2.444734 5.689979 7.832326 5.650220 4.780714 47 H 5.840295 9.688301 11.446196 3.484483 8.901464 48 H 4.840817 7.570414 9.703645 3.489457 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530062 0.000000 14 C 1.531629 3.902238 3.082169 0.000000 15 C 1.507609 2.899892 3.873271 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844208 4.480134 17 C 3.563009 3.644050 1.393744 3.627394 4.918467 18 C 3.675400 4.422607 5.905068 4.278559 2.219603 19 C 4.432174 4.393485 2.446658 4.862208 5.814050 20 C 4.733286 4.804583 2.435015 4.684629 6.165404 21 C 4.900764 2.535536 3.615919 6.121892 5.427463 22 C 3.916006 4.576062 6.192784 4.752210 2.437115 23 C 5.060803 5.081195 2.790246 5.191203 6.517447 24 C 4.939408 5.530766 7.036630 5.330412 3.584173 25 C 5.646420 3.479898 4.221153 6.572850 6.157396 26 C 6.166613 6.682049 8.333404 6.593466 4.727563 27 C 5.211157 5.747876 7.034566 5.380238 4.114443 28 C 7.354625 7.797325 9.430510 7.667580 5.972633 29 C 6.571054 7.010579 8.300531 6.648681 5.498390 30 C 7.532647 7.944683 9.420310 7.695686 6.299093 31 C 8.911416 9.267214 10.721583 9.006382 7.714853 32 H 1.093124 2.826302 2.624745 2.153233 2.109242 33 H 2.802852 1.091021 3.463367 4.141503 2.579856 34 H 2.758330 1.088596 2.834569 4.233024 3.100816 35 H 2.162071 4.168410 3.552936 1.089489 2.739091 36 H 2.173475 4.245184 2.716285 1.091656 3.442573 37 H 2.164986 4.701466 4.021585 1.092157 2.716924 38 H 3.223483 2.416017 2.742481 3.769914 3.755756 39 H 3.750589 3.880421 2.126387 3.626153 4.949025 40 H 5.142541 5.073633 3.421957 5.642347 6.450186 41 H 5.617353 5.715878 3.420722 5.387360 7.026752 42 H 5.086886 2.874595 3.924008 6.397674 5.602747 43 H 4.950644 5.457030 7.195031 5.791823 3.496424 44 H 6.496963 4.463366 5.019265 7.290401 7.000799 45 H 6.353416 6.877704 8.607173 6.892730 4.857003 46 H 4.553374 5.128142 6.179819 4.627210 3.701625 47 H 8.295342 8.709829 10.418286 8.638890 6.870421 48 H 7.031985 7.427461 8.542428 6.982331 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627018 6.821514 0.000000 19 C 1.381618 2.780970 7.984088 0.000000 20 C 2.749505 1.389334 8.151904 2.420551 0.000000 21 C 3.729316 4.310818 6.798839 4.487961 4.988000 22 C 6.646697 7.297455 1.365057 7.992961 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898358 7.798473 1.474481 9.249578 9.165312 25 C 4.861951 4.345268 7.250913 5.529776 5.066683 26 C 9.112467 9.156484 2.509589 10.475890 10.518605 27 C 8.083728 7.567638 2.480818 9.389357 8.941259 28 C 10.302012 10.145725 3.778048 11.659419 11.522398 29 C 9.400979 8.732653 3.759062 10.690197 10.097048 30 C 10.435946 9.960627 4.269542 11.761410 11.335905 31 C 11.783956 11.180492 5.703928 13.095581 12.546971 32 H 2.732615 3.834477 4.309850 3.952141 4.793969 33 H 4.128557 4.489985 3.600753 5.458344 5.742157 34 H 2.888384 4.132014 4.740873 4.163712 5.122270 35 H 4.573351 3.848970 4.086578 5.597098 5.005721 36 H 3.398208 2.998779 5.344254 4.179530 3.846826 37 H 4.559797 4.625171 4.298090 5.519361 5.571657 38 H 4.022766 2.918527 4.926483 5.081350 4.236771 39 H 3.344957 1.082604 6.620742 3.863494 2.147659 40 H 2.150447 3.863213 8.629085 1.082296 3.405801 41 H 3.832448 2.164096 8.927931 3.393704 1.083075 42 H 3.660763 4.801646 7.060697 4.346315 5.358968 43 H 7.565796 8.337010 2.207954 8.900157 9.581538 44 H 5.748215 4.895785 7.966433 6.310725 5.522873 45 H 9.241542 9.551485 2.739010 10.604788 10.885632 46 H 7.313457 6.601699 2.664370 8.576645 7.966128 47 H 11.237163 11.178213 4.653450 12.602189 12.552815 48 H 9.734369 8.808994 4.626269 10.970974 10.142668 21 22 23 24 25 21 C 0.000000 22 C 6.868475 0.000000 23 C 5.043328 8.835292 0.000000 24 C 7.775627 2.538228 9.791869 0.000000 25 C 2.087989 7.680939 5.595091 7.925358 0.000000 26 C 8.844620 3.029942 11.092067 1.398755 9.069831 27 C 7.889231 3.766730 9.742791 1.398227 7.678726 28 C 9.864698 4.410948 12.192863 2.419303 9.875336 29 C 9.015230 4.948617 10.974855 2.418631 8.610414 30 C 9.945626 5.212615 12.144160 2.795256 9.669830 31 C 11.167765 6.623557 13.418112 4.229660 10.739240 32 H 4.940919 4.218812 4.815510 5.690457 6.035511 33 H 3.203843 3.832667 6.120535 4.605595 3.871773 34 H 2.648080 4.578718 5.108108 5.994909 4.136967 35 H 6.393213 4.854217 5.749683 4.886791 6.519109 36 H 6.153603 5.777889 4.341774 6.391561 6.577653 37 H 7.003255 4.628221 5.943327 5.360832 7.591878 38 H 3.702630 5.675497 5.133687 5.598726 3.171081 39 H 4.708130 7.286812 3.369636 7.427948 4.306949 40 H 4.986912 8.486804 2.159289 9.959123 6.266773 41 H 5.781260 9.433181 2.138943 9.846530 5.544534 42 H 1.080659 6.923216 5.139298 8.155064 3.146952 43 H 7.607676 1.079181 9.805845 2.942460 8.489485 44 H 3.132014 8.509075 6.182842 8.500611 1.080530 45 H 9.029365 2.734902 11.337352 2.159062 9.482240 46 H 7.255443 4.024914 8.833449 2.140989 6.933503 47 H 10.735189 5.073700 13.185208 3.402323 10.807077 48 H 9.313746 5.888655 11.124725 3.401640 8.674848 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809181 6.133863 8.073761 7.511002 8.384840 33 H 5.709522 4.866109 6.793907 6.099934 6.965669 34 H 7.037211 6.422639 8.245201 7.725867 8.553155 35 H 6.208899 4.685954 7.148663 5.868590 7.006729 36 H 7.673310 6.362446 8.730121 7.598712 8.701654 37 H 6.500671 5.568162 7.600474 6.816547 7.742338 38 H 6.934365 5.214826 7.774868 6.282947 7.495170 39 H 8.815342 7.018273 9.696796 8.090677 9.378252 40 H 11.126192 10.208078 12.358835 11.536323 12.551047 41 H 11.224224 9.494994 12.156491 10.573974 11.864496 42 H 9.154227 8.433567 10.255744 9.616180 10.469699 43 H 2.921018 4.307788 4.254798 5.307929 5.290335 44 H 9.644595 8.103607 10.338522 8.912563 10.006113 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282706 3.277217 0.000000 34 H 9.915815 2.613045 1.778631 0.000000 35 H 8.253183 3.057151 4.231609 4.726585 0.000000 36 H 9.984729 2.502767 4.713973 4.540454 1.774279 37 H 9.057433 2.480723 4.851974 4.875153 1.772863 38 H 8.660195 4.038193 2.586024 3.467531 3.459950 39 H 10.528922 4.291884 4.529121 4.591824 3.529991 40 H 13.912160 4.480250 6.133130 4.639571 6.470657 41 H 13.013116 5.771294 6.598840 6.125000 5.566032 42 H 11.738996 4.899333 3.588768 2.548360 6.825090 43 H 6.630675 5.153874 4.677172 5.364079 5.908640 44 H 10.977094 6.968151 4.766742 5.188991 7.119654 45 H 4.581281 6.841837 5.931373 7.069441 6.667549 46 H 4.598915 5.560675 4.360217 5.905408 3.838047 47 H 2.670947 8.953426 7.691403 9.091669 8.164407 48 H 2.672875 8.037522 6.577157 8.241443 6.090485 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971623 4.804887 0.000000 39 H 3.128697 4.680004 2.435966 0.000000 40 H 4.990820 6.172188 6.056488 4.945695 0.000000 41 H 4.505571 6.271617 4.790538 2.501493 4.290932 42 H 6.420824 7.176792 4.530121 5.371961 4.624105 43 H 6.813185 5.588180 6.670895 8.347809 9.325414 44 H 7.261047 8.340700 3.696198 4.694894 7.081773 45 H 7.979251 6.701785 7.471934 9.321996 11.165761 46 H 5.535870 4.965222 4.288154 5.996091 9.448529 47 H 9.713325 8.509025 8.810391 10.755619 13.263493 48 H 7.846760 7.236271 6.354759 8.060431 11.875645 41 42 43 44 45 41 H 0.000000 42 H 6.240458 0.000000 43 H 10.477868 7.589859 0.000000 44 H 5.812861 4.161989 9.319766 0.000000 45 H 11.661213 9.215269 2.264146 10.139390 0.000000 46 H 8.474638 7.866811 4.773343 7.333105 4.286455 47 H 13.207990 11.078290 4.708013 11.277601 2.455117 48 H 10.516665 10.006924 6.327848 8.855466 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994325498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2738 1993. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2359 1744. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 -0.000001144 -0.000000663 2 9 0.000000160 -0.000000787 -0.000000299 3 9 -0.000000060 0.000000218 -0.000000103 4 8 -0.000000021 0.000000418 0.000000166 5 7 -0.000000380 -0.000000522 0.000001185 6 7 -0.000000110 -0.000000177 -0.000000280 7 7 0.000000259 0.000000326 0.000001252 8 7 0.000000298 -0.000000699 0.000001707 9 7 -0.000000243 0.000000965 0.000000090 10 6 -0.000000023 -0.000000040 0.000000026 11 6 0.000000095 -0.000000137 -0.000000542 12 6 -0.000000002 -0.000000501 0.000000269 13 6 -0.000000043 -0.000000038 0.000000228 14 6 0.000000061 0.000000333 -0.000000897 15 6 0.000000329 -0.000000130 -0.000000702 16 6 0.000000082 -0.000000387 -0.000000138 17 6 -0.000000048 0.000000564 0.000000046 18 6 -0.000000043 -0.000000409 -0.000000626 19 6 0.000000022 -0.000000304 -0.000000269 20 6 -0.000000159 0.000000568 -0.000000005 21 6 -0.000000215 -0.000000480 0.000001097 22 6 0.000000142 -0.000000624 -0.000000469 23 6 0.000000039 0.000000079 0.000000205 24 6 0.000000141 -0.000000076 -0.000000278 25 6 -0.000000726 0.000000104 0.000001457 26 6 0.000000219 -0.000000218 -0.000000509 27 6 -0.000000044 0.000000599 -0.000000224 28 6 -0.000000012 0.000000092 -0.000000593 29 6 0.000000138 0.000000781 0.000000031 30 6 -0.000000093 0.000000450 -0.000000039 31 6 -0.000000044 0.000000867 -0.000000059 32 1 0.000000127 -0.000000498 -0.000000648 33 1 0.000000036 -0.000000436 0.000000449 34 1 0.000000016 -0.000000840 0.000000291 35 1 0.000000006 0.000000648 -0.000000756 36 1 0.000000026 0.000000439 -0.000000953 37 1 0.000000139 0.000000190 -0.000001309 38 1 -0.000000077 0.000000542 0.000000541 39 1 -0.000000084 0.000000874 0.000000130 40 1 0.000000151 -0.000000652 -0.000000265 41 1 -0.000000131 0.000000961 0.000000107 42 1 0.000000007 -0.000001074 0.000001019 43 1 0.000000260 -0.000001065 -0.000000588 44 1 -0.000000236 0.000000300 0.000001901 45 1 0.000000112 -0.000000721 -0.000000534 46 1 -0.000000127 0.000000669 -0.000000127 47 1 0.000000025 -0.000000190 -0.000000423 48 1 -0.000000149 0.000001165 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000073 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 42 74 76 102 DE= 1.41D-11 DEPred=-2.03D-11 R=-6.93D-01 Trust test=-6.93D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00141 0.00303 0.00324 0.00468 0.00550 Eigenvalues --- 0.00935 0.01031 0.01178 0.01532 0.01712 Eigenvalues --- 0.01858 0.01972 0.02027 0.02113 0.02125 Eigenvalues --- 0.02174 0.02192 0.02202 0.02214 0.02230 Eigenvalues --- 0.02235 0.02237 0.02261 0.02271 0.02296 Eigenvalues --- 0.02304 0.02317 0.02356 0.02434 0.02509 Eigenvalues --- 0.02569 0.02941 0.03046 0.03926 0.04910 Eigenvalues --- 0.05047 0.05111 0.05508 0.05606 0.05683 Eigenvalues --- 0.05886 0.05925 0.06495 0.06551 0.07239 Eigenvalues --- 0.08048 0.08400 0.08443 0.09446 0.12397 Eigenvalues --- 0.14322 0.15150 0.15430 0.15967 0.15996 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16023 Eigenvalues --- 0.16040 0.16083 0.16131 0.16853 0.17178 Eigenvalues --- 0.18037 0.19467 0.20698 0.22012 0.22231 Eigenvalues --- 0.22829 0.23156 0.23236 0.24074 0.24146 Eigenvalues --- 0.24474 0.24758 0.24876 0.25026 0.25188 Eigenvalues --- 0.25481 0.25822 0.26353 0.27071 0.27544 Eigenvalues --- 0.28051 0.28827 0.29589 0.30707 0.31801 Eigenvalues --- 0.32480 0.32750 0.34022 0.34564 0.34624 Eigenvalues --- 0.34763 0.34800 0.34980 0.35125 0.35264 Eigenvalues --- 0.35513 0.35546 0.35590 0.35653 0.35686 Eigenvalues --- 0.35756 0.35819 0.35939 0.36012 0.36206 Eigenvalues --- 0.36575 0.40699 0.42381 0.42613 0.42837 Eigenvalues --- 0.43343 0.44479 0.45206 0.46362 0.46779 Eigenvalues --- 0.47026 0.47222 0.47755 0.48104 0.48154 Eigenvalues --- 0.48983 0.49723 0.50280 0.51354 0.52517 Eigenvalues --- 0.52966 0.53581 0.55345 0.56689 0.61885 Eigenvalues --- 0.63824 0.66910 1.30199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.42450564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37691 0.62309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 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A18 1.91647 -0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 -0.00000 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2.14357 -0.00000 -0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 -0.00000 -0.00000 0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 -0.00000 -0.00000 -0.00001 3.13124 D5 -2.79979 -0.00000 0.00000 -0.00000 0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 -0.00000 0.00000 -0.71854 D7 1.40386 0.00000 0.00000 -0.00000 0.00000 1.40387 D8 3.11045 -0.00000 -0.00000 0.00000 -0.00000 3.11045 D9 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D10 -0.99009 -0.00000 -0.00001 0.00000 -0.00000 -0.99009 D11 1.09652 -0.00000 -0.00001 0.00000 -0.00000 1.09652 D12 -3.12424 -0.00000 -0.00001 0.00000 -0.00000 -3.12424 D13 2.11077 -0.00000 -0.00001 0.00001 -0.00000 2.11077 D14 -2.08580 -0.00000 -0.00001 0.00001 -0.00000 -2.08580 D15 -0.02338 -0.00000 -0.00001 0.00001 -0.00000 -0.02338 D16 -0.00630 0.00000 -0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D18 -3.11067 0.00000 0.00000 -0.00000 -0.00000 -3.11067 D19 0.03582 0.00000 0.00000 -0.00000 -0.00000 0.03581 D20 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 -0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D25 3.14132 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-3.11982 D61 1.06168 0.00000 -0.00000 0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 -0.00000 0.00000 -0.00000 -1.02951 D63 1.94784 0.00000 -0.00000 -0.00000 -0.00000 1.94784 D64 -1.22012 0.00000 -0.00000 -0.00000 -0.00001 -1.22013 D65 -2.15825 0.00000 -0.00000 -0.00000 -0.00000 -2.15825 D66 0.95697 -0.00000 -0.00000 -0.00000 -0.00001 0.95697 D67 -0.09071 0.00000 -0.00000 -0.00000 -0.00000 -0.09072 D68 3.02451 -0.00000 -0.00000 -0.00000 -0.00001 3.02450 D69 0.00246 0.00000 0.00000 -0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 -0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 -0.00000 0.00000 -0.00408 D73 3.13823 -0.00000 -0.00000 0.00000 0.00000 3.13823 D74 0.00543 -0.00000 -0.00000 0.00000 0.00000 0.00543 D75 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 -0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 -0.00000 0.00000 -0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D86 -3.13288 0.00000 0.00001 0.00000 0.00001 -3.13287 D87 3.13773 0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D89 -3.02264 0.00000 0.00005 0.00000 0.00005 -3.02259 D90 0.11991 0.00000 0.00005 0.00000 0.00005 0.11996 D91 0.12565 0.00000 0.00005 0.00000 0.00005 0.12571 D92 -3.01498 0.00000 0.00005 0.00000 0.00005 -3.01493 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01526 0.00000 0.00001 0.00000 0.00001 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00001 0.00000 0.00001 -3.12727 D105 3.13584 0.00000 -0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13033 -0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.893875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759768 2.566653 2 9 0 -3.543438 -1.055008 1.754653 3 9 0 -7.013418 -1.082241 -1.381382 4 8 0 -0.862335 0.244469 -1.287226 5 7 0 -2.099010 2.037829 0.691474 6 7 0 1.536898 -1.035418 0.247046 7 7 0 -1.809546 2.731361 -0.433536 8 7 0 -3.459818 3.749827 0.707990 9 7 0 8.612165 1.017467 -1.643634 10 6 0 -1.548991 -0.227382 -0.153794 11 6 0 -0.892901 -1.582434 0.254256 12 6 0 -1.400874 0.801081 0.990606 13 6 0 -3.031322 -0.457730 -0.478491 14 6 0 -0.803454 -2.536949 -0.940225 15 6 0 0.470508 -1.411120 0.874458 16 6 0 -3.957855 -0.859278 0.478602 17 6 0 -3.517303 -0.278528 -1.772412 18 6 0 2.641094 -0.992011 1.073307 19 6 0 -5.295857 -1.076193 0.211087 20 6 0 -4.853230 -0.484078 -2.093810 21 6 0 -3.086786 2.660117 1.352029 22 6 0 2.395861 -1.350568 2.367401 23 6 0 -5.720549 -0.879292 -1.091531 24 6 0 3.935177 -0.570505 0.506056 25 6 0 -2.652968 3.745240 -0.378292 26 6 0 5.119429 -0.637623 1.247379 27 6 0 3.985956 -0.089382 -0.805806 28 6 0 6.322543 -0.229838 0.699587 29 6 0 5.185188 0.320035 -1.363220 30 6 0 6.361194 0.252958 -0.611891 31 6 0 7.606793 0.676046 -1.183728 32 1 0 -1.543587 -2.021508 1.015008 33 1 0 -0.341135 1.025294 1.121024 34 1 0 -1.805773 0.414220 1.924113 35 1 0 -0.140027 -2.123291 -1.698999 36 1 0 -1.788616 -2.697632 -1.382211 37 1 0 -0.408855 -3.503386 -0.619133 38 1 0 -1.035542 1.201905 -1.363753 39 1 0 -2.814137 0.022685 -2.538480 40 1 0 -5.978575 -1.386702 0.991373 41 1 0 -5.223765 -0.343244 -3.101738 42 1 0 -3.491542 2.291204 2.283640 43 1 0 3.081596 -1.391284 3.199713 44 1 0 -2.680965 4.504524 -1.146568 45 1 0 5.108587 -1.019344 2.261959 46 1 0 3.068362 -0.041334 -1.378737 47 1 0 7.236025 -0.286038 1.280188 48 1 0 5.216742 0.693667 -2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415984 0.000000 3 F 8.726750 4.677202 0.000000 4 O 4.629873 4.257932 6.293239 0.000000 5 N 5.098633 3.575242 6.179238 2.942917 0.000000 6 N 2.557510 5.299346 8.704129 3.122246 4.781442 7 N 5.972420 4.704374 6.520909 2.794749 1.352932 8 N 7.172575 4.918225 6.351570 4.797431 2.187009 9 N 9.349651 12.790707 15.768209 9.512660 11.010138 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091069 6.355016 2.390539 3.840854 12 C 3.691035 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909611 14 C 3.909398 4.118984 6.393313 2.803599 5.026878 15 C 1.748576 4.124720 7.823434 3.031555 4.304782 16 C 5.218949 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222268 9.962090 4.401706 5.638644 19 C 6.514858 2.335384 2.342224 4.862635 4.488623 20 C 7.391052 4.105140 2.351971 4.136255 4.658706 21 C 5.970959 3.764677 6.074144 4.212981 1.341372 22 C 1.717605 5.978134 10.132123 5.149397 5.873145 23 C 7.476080 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597593 11.121872 5.186151 6.576413 25 C 7.105470 5.327735 6.582119 4.035830 2.089622 26 C 4.709789 8.687738 12.422320 6.556204 7.718350 27 C 4.970125 8.011251 11.059082 4.883558 6.617679 28 C 6.082373 9.956488 13.524234 7.469596 8.721522 29 C 6.287467 9.370206 12.278953 6.048472 7.760935 30 C 6.764312 10.267084 13.463102 7.255033 8.744116 31 C 8.194885 11.660115 14.726888 8.480749 9.978650 32 H 2.772959 2.341068 6.045160 3.301369 4.109913 33 H 3.318813 3.870902 7.431225 2.584764 2.073611 34 H 3.408561 2.281847 6.347067 3.351357 2.059488 35 H 4.370558 4.965092 6.959035 2.509497 5.183328 36 H 4.781764 3.951902 5.468825 3.085932 5.178909 37 H 3.809004 4.631956 7.075537 3.833851 5.939644 38 H 5.231723 4.594306 6.399424 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329025 3.873605 40 H 6.910521 2.573424 2.606446 5.833408 5.183471 41 H 8.348627 5.187932 2.590097 4.760245 5.460958 42 H 5.864597 3.388164 6.100503 4.883947 2.130337 43 H 2.453821 6.789135 11.090142 6.193779 6.699907 44 H 8.045496 6.330034 7.073700 4.634142 3.130760 45 H 4.441693 8.666958 12.657840 7.060159 7.985123 46 H 4.893056 7.386580 10.135373 3.942136 5.942258 47 H 6.784519 10.817266 14.517732 8.512138 9.637937 48 H 7.108816 9.843568 12.398724 6.192867 8.047505 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933845 2.250279 0.000000 9 N 7.605815 10.630796 12.598758 0.000000 10 C 3.215012 2.983338 4.495790 10.344968 0.000000 11 C 2.490623 4.463420 5.935313 10.035326 1.559848 12 C 3.543460 2.433346 3.607524 10.356012 1.545744 13 C 4.661411 3.415414 4.392594 11.794259 1.534859 14 C 3.023484 5.387397 7.021143 10.088733 2.551157 15 C 1.293053 4.906082 6.489263 8.861456 2.556739 16 C 5.502449 4.282513 4.641607 12.885319 2.569405 17 C 5.495092 3.710586 4.731104 12.199187 2.548880 18 C 1.379798 5.995187 7.735606 6.861011 4.432521 19 C 6.832971 5.202631 5.187333 14.186490 3.859096 20 C 6.827687 4.728590 5.264754 13.556333 3.840253 21 C 6.021331 2.196512 1.319623 12.187607 3.601385 22 C 2.309339 6.495602 7.940822 7.767781 4.814544 23 C 7.381510 5.363368 5.456915 14.468213 4.325069 24 C 2.456619 6.692309 8.566913 5.386746 5.534369 25 C 6.387543 1.319986 1.353158 11.659548 4.129272 26 C 3.740780 7.885824 9.651121 4.826644 6.826376 27 C 2.828669 6.456238 8.512969 4.829998 5.574926 28 C 4.874029 8.728318 10.560890 3.505542 7.917659 29 C 4.211915 7.456883 9.528353 3.508450 6.863785 30 C 5.066707 8.540215 10.508208 2.591494 7.937985 31 C 6.466827 9.667189 11.640301 1.157089 9.257718 32 H 3.324383 4.975819 6.088884 10.929000 2.141265 33 H 2.921880 2.735608 4.161714 9.370431 2.157145 34 H 4.010917 3.305702 3.916770 11.028426 2.189815 35 H 2.789737 5.287375 7.162969 9.298833 2.822642 36 H 4.059122 5.511296 6.980801 11.047467 2.769216 37 H 3.259921 6.392843 7.979895 10.142313 3.499807 38 H 3.770641 1.950288 4.081806 9.653528 1.941776 39 H 5.273541 3.574481 4.984783 11.504379 2.711062 40 H 7.560407 6.030722 5.727859 15.020419 4.719814 41 H 7.576280 5.313133 5.863341 13.978933 4.712511 42 H 6.363909 3.225817 2.147385 12.788495 4.007227 43 H 3.351265 7.356628 8.685033 7.736102 5.834639 44 H 7.100950 2.100451 2.148387 11.829685 4.965673 45 H 4.100866 8.318296 9.928614 5.628261 7.126459 46 H 2.444741 5.689923 7.832271 5.650220 4.780696 47 H 5.840292 9.688339 11.446252 3.484483 8.901476 48 H 4.840821 7.570371 9.703601 3.489457 7.181955 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902238 3.082167 0.000000 15 C 1.507609 2.899894 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844203 4.480136 17 C 3.563009 3.644049 1.393744 3.627393 4.918467 18 C 3.675400 4.422614 5.905068 4.278558 2.219603 19 C 4.432174 4.393484 2.446658 4.862203 5.814052 20 C 4.733286 4.804582 2.435015 4.684626 6.165403 21 C 4.900763 2.535537 3.615916 6.121891 5.427466 22 C 3.916006 4.576063 6.192785 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191198 6.517448 24 C 4.939408 5.530776 7.036630 5.330409 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157396 26 C 6.166610 6.682076 8.333410 6.593451 4.727561 27 C 5.211159 5.747865 7.034558 5.380251 4.114445 28 C 7.354623 7.797349 9.430514 7.667567 5.972632 29 C 6.571056 7.010571 8.300524 6.648692 5.498391 30 C 7.532647 7.944692 9.420309 7.695685 6.299093 31 C 8.911416 9.267223 10.721581 9.006381 7.714853 32 H 1.093124 2.826300 2.624747 2.153233 2.109242 33 H 2.802852 1.091021 3.463367 4.141505 2.579858 34 H 2.758331 1.088596 2.834567 4.233023 3.100822 35 H 2.162071 4.168411 3.552931 1.089489 2.739091 36 H 2.173475 4.245184 2.716283 1.091656 3.442573 37 H 2.164986 4.701467 4.021584 1.092157 2.716923 38 H 3.223483 2.416016 2.742483 3.769917 3.755752 39 H 3.750590 3.880420 2.126387 3.626154 4.949024 40 H 5.142541 5.073632 3.421957 5.642342 6.450188 41 H 5.617354 5.715877 3.420722 5.387359 7.026751 42 H 5.086885 2.874595 3.924004 6.397671 5.602752 43 H 4.950645 5.457028 7.195031 5.791826 3.496425 44 H 6.496964 4.463366 5.019267 7.290403 7.000798 45 H 6.353409 6.877744 8.607183 6.892702 4.856998 46 H 4.553379 5.128110 6.179804 4.627240 3.701628 47 H 8.295338 8.709863 10.418294 8.638870 6.870419 48 H 7.031989 7.427441 8.542416 6.982352 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627021 6.821511 0.000000 19 C 1.381618 2.780970 7.984090 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729314 4.310814 6.798848 4.487957 4.987995 22 C 6.646701 7.297454 1.365057 7.992966 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898361 7.798469 1.474481 9.249580 9.165308 25 C 4.861953 4.345268 7.250915 5.529778 5.066683 26 C 9.112476 9.156485 2.509589 10.475897 10.518604 27 C 8.083722 7.567628 2.480818 9.389351 8.941249 28 C 10.302020 10.145724 3.778048 11.659425 11.522396 29 C 9.400974 8.732643 3.759061 10.690192 10.097038 30 C 10.435948 9.960621 4.269542 11.761410 11.335899 31 C 11.783957 11.180486 5.703928 13.095581 12.546964 32 H 2.732617 3.834481 4.309851 3.952144 4.793973 33 H 4.128556 4.489985 3.600762 5.458343 5.742156 34 H 2.888383 4.132013 4.740884 4.163709 5.122269 35 H 4.573344 3.848965 4.086576 5.597091 5.005714 36 H 3.398201 2.998779 5.344252 4.179522 3.846824 37 H 4.559794 4.625171 4.298086 5.519358 5.571657 38 H 4.022767 2.918530 4.926478 5.081352 4.236774 39 H 3.344957 1.082604 6.620737 3.863494 2.147659 40 H 2.150446 3.863213 8.629089 1.082296 3.405801 41 H 3.832448 2.164096 8.927928 3.393704 1.083075 42 H 3.660758 4.801640 7.060710 4.346308 5.358960 43 H 7.565801 8.337009 2.207954 8.900163 9.581538 44 H 5.748217 4.895787 7.966433 6.310728 5.522875 45 H 9.241555 9.551489 2.739008 10.604799 10.885634 46 H 7.313444 6.601683 2.664370 8.576633 7.966114 47 H 11.237175 11.178215 4.653450 12.602198 12.552815 48 H 9.734360 8.808981 4.626269 10.970964 10.142655 21 22 23 24 25 21 C 0.000000 22 C 6.868479 0.000000 23 C 5.043323 8.835294 0.000000 24 C 7.775639 2.538228 9.791868 0.000000 25 C 2.087989 7.680935 5.595092 7.925363 0.000000 26 C 8.844660 3.029944 11.092070 1.398755 9.069865 27 C 7.889213 3.766727 9.742783 1.398227 7.678698 28 C 9.864736 4.410949 12.192865 2.419302 9.875367 29 C 9.015216 4.948615 10.974848 2.418631 8.610389 30 C 9.945638 5.212613 12.144157 2.795255 9.669835 31 C 11.167777 6.623556 13.418108 4.229659 10.739245 32 H 4.940918 4.218813 4.815514 5.690457 6.035511 33 H 3.203843 3.832666 6.120534 4.605606 3.871773 34 H 2.648080 4.578724 5.108106 5.994922 4.136967 35 H 6.393212 4.854219 5.749675 4.886789 6.519109 36 H 6.153600 5.777891 4.341768 6.391559 6.577655 37 H 7.003254 4.628223 5.943325 5.360827 7.591878 38 H 3.702629 5.675488 5.133689 5.598721 3.171081 39 H 4.708126 7.286809 3.369636 7.427942 4.306948 40 H 4.986909 8.486810 2.159289 9.959126 6.266775 41 H 5.781254 9.433181 2.138943 9.846525 5.544534 42 H 1.080659 6.923224 5.139289 8.155081 3.146953 43 H 7.607676 1.079181 9.805848 2.942459 8.489477 44 H 3.132014 8.509069 6.182845 8.500614 1.080530 45 H 9.029427 2.734905 11.337358 2.159061 9.482295 46 H 7.255396 4.024910 8.833437 2.140989 6.933444 47 H 10.735243 5.073701 13.185212 3.402323 10.807125 48 H 9.313712 5.888652 11.124714 3.401640 8.674801 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809178 6.133866 8.073758 7.511005 8.384840 33 H 5.709555 4.866096 6.793937 6.099926 6.965681 34 H 7.037242 6.422632 8.245229 7.725864 8.553168 35 H 6.208883 4.685970 7.148650 5.868603 7.006728 36 H 7.673295 6.362459 8.730108 7.598724 8.701653 37 H 6.500645 5.568181 7.600452 6.816563 7.742334 38 H 6.934374 5.214803 7.774875 6.282928 7.495165 39 H 8.815339 7.018261 9.696792 8.090665 9.378245 40 H 11.126201 10.208073 12.358842 11.536319 12.551049 41 H 11.224221 9.494983 12.156487 10.573962 11.864487 42 H 9.154271 8.433554 10.255786 9.616170 10.469716 43 H 2.921022 4.307783 4.254800 5.307924 5.290332 44 H 9.644626 8.103575 10.338551 8.912534 10.006115 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282718 3.277214 0.000000 34 H 9.915828 2.613042 1.778631 0.000000 35 H 8.253182 3.057151 4.231614 4.726586 0.000000 36 H 9.984729 2.502766 4.713975 4.540451 1.774279 37 H 9.057430 2.480724 4.851976 4.875153 1.772862 38 H 8.660191 4.038193 2.586023 3.467531 3.459951 39 H 10.528914 4.291887 4.529121 4.591823 3.529987 40 H 13.912161 4.480252 6.133128 4.639569 6.470649 41 H 13.013106 5.771298 6.598840 6.124998 5.566025 42 H 11.739012 4.899331 3.588769 2.548360 6.825088 43 H 6.630672 5.153876 4.677166 5.364083 5.908643 44 H 10.977094 6.968152 4.766741 5.188991 7.119654 45 H 4.581282 6.841830 5.931421 7.069486 6.667521 46 H 4.598915 5.560681 4.360180 5.905383 3.838082 47 H 2.670947 8.953422 7.691442 9.091707 8.164387 48 H 2.672875 8.037526 6.577136 8.241429 6.090509 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971630 4.804889 0.000000 39 H 3.128702 4.680005 2.435968 0.000000 40 H 4.990811 6.172184 6.056490 4.945695 0.000000 41 H 4.505571 6.271617 4.790541 2.501493 4.290932 42 H 6.420818 7.176790 4.530120 5.371955 4.624098 43 H 6.813188 5.588185 6.670883 8.347804 9.325422 44 H 7.261051 8.340701 3.696198 4.694895 7.081777 45 H 7.979225 6.701741 7.471952 9.321996 11.165774 46 H 5.535897 4.965263 4.288111 5.996074 9.448519 47 H 9.713305 8.508992 8.810405 10.755618 13.263504 48 H 7.846781 7.236301 6.354729 8.060415 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240450 0.000000 43 H 10.477867 7.589865 0.000000 44 H 5.812863 4.161989 9.319755 0.000000 45 H 11.661212 9.215336 2.264158 10.139443 0.000000 46 H 8.474624 7.866771 4.773337 7.333041 4.286455 47 H 13.207987 11.078348 4.708017 11.277648 2.455118 48 H 10.516651 10.006896 6.327841 8.855412 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994262095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3449 3154. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 -0.000000976 -0.000000670 2 9 0.000000119 -0.000000846 -0.000000216 3 9 -0.000000011 0.000000203 -0.000000073 4 8 -0.000000067 0.000000436 0.000000160 5 7 -0.000000098 -0.000000378 0.000001009 6 7 0.000000031 -0.000000016 -0.000000428 7 7 -0.000000062 0.000000159 0.000001102 8 7 -0.000000113 -0.000000550 0.000001645 9 7 -0.000000086 0.000001034 0.000000023 10 6 -0.000000008 -0.000000018 -0.000000022 11 6 0.000000108 -0.000000182 -0.000000536 12 6 -0.000000006 -0.000000486 0.000000397 13 6 0.000000016 0.000000048 -0.000000027 14 6 0.000000080 0.000000324 -0.000000918 15 6 0.000000142 -0.000000310 -0.000000541 16 6 0.000000056 -0.000000386 -0.000000068 17 6 -0.000000091 0.000000523 0.000000054 18 6 0.000000069 -0.000000291 -0.000000511 19 6 0.000000049 -0.000000337 -0.000000138 20 6 -0.000000065 0.000000582 0.000000074 21 6 -0.000000180 -0.000000598 0.000001202 22 6 0.000000175 -0.000000822 -0.000000565 23 6 -0.000000008 0.000000161 -0.000000089 24 6 0.000000080 -0.000000010 -0.000000339 25 6 -0.000000226 0.000000049 0.000001625 26 6 0.000000077 -0.000000270 -0.000000430 27 6 -0.000000043 0.000000506 -0.000000171 28 6 0.000000032 0.000000014 -0.000000342 29 6 -0.000000036 0.000000774 -0.000000067 30 6 -0.000000020 0.000000543 -0.000000197 31 6 -0.000000192 0.000000781 0.000000016 32 1 0.000000124 -0.000000472 -0.000000666 33 1 0.000000030 -0.000000448 0.000000449 34 1 0.000000051 -0.000000844 0.000000307 35 1 0.000000008 0.000000644 -0.000000771 36 1 0.000000055 0.000000453 -0.000000927 37 1 0.000000124 0.000000227 -0.000001299 38 1 -0.000000122 0.000000493 0.000000555 39 1 -0.000000119 0.000000849 0.000000182 40 1 0.000000100 -0.000000670 -0.000000229 41 1 -0.000000122 0.000000954 0.000000150 42 1 0.000000008 -0.000001056 0.000001058 43 1 0.000000208 -0.000001108 -0.000000641 44 1 -0.000000253 0.000000305 0.000001905 45 1 0.000000142 -0.000000630 -0.000000599 46 1 -0.000000062 0.000000656 -0.000000121 47 1 0.000000067 -0.000000154 -0.000000390 48 1 -0.000000144 0.000001140 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 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 42 74 76 103 DE= -1.64D-11 DEPred=-2.89D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00108 0.00307 0.00328 0.00473 0.00555 Eigenvalues --- 0.00942 0.01033 0.01193 0.01533 0.01715 Eigenvalues --- 0.01858 0.01974 0.02029 0.02113 0.02125 Eigenvalues --- 0.02174 0.02192 0.02203 0.02214 0.02230 Eigenvalues --- 0.02235 0.02237 0.02261 0.02271 0.02296 Eigenvalues --- 0.02304 0.02317 0.02357 0.02443 0.02513 Eigenvalues --- 0.02570 0.02940 0.03051 0.03924 0.04853 Eigenvalues --- 0.04963 0.05124 0.05511 0.05606 0.05687 Eigenvalues --- 0.05837 0.05900 0.06489 0.06552 0.07129 Eigenvalues --- 0.07541 0.08388 0.08456 0.09445 0.12426 Eigenvalues --- 0.14399 0.15207 0.15427 0.15966 0.15996 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16024 Eigenvalues --- 0.16041 0.16084 0.16130 0.16860 0.17171 Eigenvalues --- 0.18040 0.19412 0.20642 0.22018 0.22246 Eigenvalues --- 0.22831 0.23196 0.23239 0.24076 0.24164 Eigenvalues --- 0.24491 0.24765 0.24873 0.25026 0.25197 Eigenvalues --- 0.25491 0.25824 0.26338 0.27069 0.27655 Eigenvalues --- 0.27987 0.28803 0.29615 0.30569 0.31770 Eigenvalues --- 0.32497 0.32761 0.34056 0.34568 0.34634 Eigenvalues --- 0.34771 0.34803 0.34993 0.35158 0.35272 Eigenvalues --- 0.35514 0.35550 0.35587 0.35655 0.35694 Eigenvalues --- 0.35758 0.35822 0.35945 0.36017 0.36202 Eigenvalues --- 0.36592 0.40706 0.42571 0.42626 0.42857 Eigenvalues --- 0.43270 0.44471 0.45250 0.46367 0.46761 Eigenvalues --- 0.47031 0.47165 0.47769 0.48140 0.48157 Eigenvalues --- 0.48946 0.49757 0.50434 0.51331 0.52446 Eigenvalues --- 0.52969 0.53533 0.55333 0.56671 0.61898 Eigenvalues --- 0.63793 0.66931 1.30112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.01542166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83689 0.16311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 -0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 -0.00000 1.92121 A33 1.90016 0.00000 -0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 -0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.818244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759765 2.566656 2 9 0 -3.543443 -1.055011 1.754650 3 9 0 -7.013412 -1.082243 -1.381398 4 8 0 -0.862331 0.244476 -1.287217 5 7 0 -2.099016 2.037830 0.691483 6 7 0 1.536898 -1.035415 0.247048 7 7 0 -1.809541 2.731369 -0.433520 8 7 0 -3.459835 3.749819 0.707989 9 7 0 8.612166 1.017453 -1.643648 10 6 0 -1.548991 -0.227379 -0.153788 11 6 0 -0.892901 -1.582430 0.254262 12 6 0 -1.400879 0.801082 0.990614 13 6 0 -3.031320 -0.457727 -0.478490 14 6 0 -0.803454 -2.536946 -0.940219 15 6 0 0.470509 -1.411116 0.874462 16 6 0 -3.957856 -0.859279 0.478599 17 6 0 -3.517296 -0.278523 -1.772413 18 6 0 2.641096 -0.992009 1.073308 19 6 0 -5.295857 -1.076196 0.211078 20 6 0 -4.853222 -0.484074 -2.093816 21 6 0 -3.086806 2.660108 1.352027 22 6 0 2.395865 -1.350566 2.367402 23 6 0 -5.720544 -0.879292 -1.091541 24 6 0 3.935179 -0.570504 0.506054 25 6 0 -2.652971 3.745242 -0.378283 26 6 0 5.119430 -0.637615 1.247378 27 6 0 3.985958 -0.089392 -0.805811 28 6 0 6.322545 -0.229833 0.699584 29 6 0 5.185189 0.320021 -1.363229 30 6 0 6.361195 0.252952 -0.611899 31 6 0 7.606794 0.676036 -1.183739 32 1 0 -1.543585 -2.021504 1.015014 33 1 0 -0.341141 1.025297 1.121037 34 1 0 -1.805781 0.414219 1.924120 35 1 0 -0.140029 -2.123288 -1.698994 36 1 0 -1.788617 -2.697629 -1.382203 37 1 0 -0.408855 -3.503382 -0.619127 38 1 0 -1.035536 1.201912 -1.363741 39 1 0 -2.814129 0.022692 -2.538478 40 1 0 -5.978577 -1.386707 0.991361 41 1 0 -5.223754 -0.343239 -3.101745 42 1 0 -3.491571 2.291187 2.283631 43 1 0 3.081602 -1.391284 3.199712 44 1 0 -2.680962 4.504530 -1.146555 45 1 0 5.108589 -1.019326 2.261962 46 1 0 3.068364 -0.041351 -1.378744 47 1 0 7.236027 -0.286026 1.280186 48 1 0 5.216744 0.693645 -2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098635 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299350 8.704128 3.122242 4.781446 7 N 5.972417 4.704378 6.520919 2.794752 1.352932 8 N 7.172581 4.918219 6.351556 4.797426 2.187009 9 N 9.349651 12.790714 15.768202 9.512656 11.010150 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091070 6.355016 2.390540 3.840854 12 C 3.691037 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118979 6.393307 2.803602 5.026878 15 C 1.748576 4.124724 7.823435 3.031552 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222276 9.962090 4.401701 5.638649 19 C 6.514865 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970966 3.764669 6.074129 4.212977 1.341372 22 C 1.717605 5.978144 10.132127 5.149393 5.873150 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597600 11.121871 5.186147 6.576420 25 C 7.105470 5.327736 6.582119 4.035828 2.089622 26 C 4.709789 8.687745 12.422320 6.556198 7.718354 27 C 4.970125 8.011258 11.059077 4.883556 6.617693 28 C 6.082374 9.956495 13.524231 7.469591 8.721527 29 C 6.287467 9.370213 12.278947 6.048470 7.760950 30 C 6.764312 10.267092 13.463097 7.255030 8.744127 31 C 8.194885 11.660122 14.726882 8.480745 9.978661 32 H 2.772959 2.341068 6.045164 3.301370 4.109911 33 H 3.318812 3.870902 7.431225 2.584765 2.073611 34 H 3.408567 2.281846 6.347067 3.351358 2.059489 35 H 4.370557 4.965088 6.959026 2.509499 5.183329 36 H 4.781763 3.951893 5.468817 3.085938 5.178908 37 H 3.809002 4.631952 7.075532 3.833853 5.939644 38 H 5.231718 4.594307 6.399428 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329024 3.873604 40 H 6.910530 2.573424 2.606447 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864608 3.388149 6.100478 4.883942 2.130337 43 H 2.453821 6.789146 11.090148 6.193775 6.699913 44 H 8.045495 6.330036 7.073705 4.634141 3.130760 45 H 4.441693 8.666965 12.657841 7.060153 7.985122 46 H 4.893056 7.386586 10.135367 3.942136 5.942276 47 H 6.784520 10.817274 14.517730 8.512132 9.637940 48 H 7.108816 9.843574 12.398716 6.192866 8.047523 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933850 2.250279 0.000000 9 N 7.605814 10.630799 12.598779 0.000000 10 C 3.215012 2.983341 4.495785 10.344970 0.000000 11 C 2.490623 4.463422 5.935310 10.035325 1.559848 12 C 3.543465 2.433346 3.607524 10.356023 1.545744 13 C 4.661411 3.415421 4.392585 11.794258 1.534859 14 C 3.023483 5.387402 7.021137 10.088730 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556739 16 C 5.502450 4.282519 4.641598 12.885321 2.569405 17 C 5.495088 3.710595 4.731092 12.199180 2.548880 18 C 1.379798 5.995185 7.735615 6.861010 4.432522 19 C 6.832972 5.202639 5.187322 14.186489 3.859096 20 C 6.827683 4.728599 5.264740 13.556324 3.840253 21 C 6.021338 2.196512 1.319623 12.187630 3.601380 22 C 2.309339 6.495599 7.940832 7.767782 4.814545 23 C 7.381508 5.363377 5.456902 14.468208 4.325069 24 C 2.456619 6.692307 8.566925 5.386746 5.534370 25 C 6.387544 1.319986 1.353158 11.659557 4.129272 26 C 3.740781 7.885817 9.651130 4.826644 6.826375 27 C 2.828668 6.456245 8.512988 4.829998 5.574929 28 C 4.874029 8.728313 10.560902 3.505542 7.917659 29 C 4.211914 7.456890 9.528373 3.508449 6.863787 30 C 5.066707 8.540216 10.508226 2.591493 7.937986 31 C 6.466827 9.667191 11.640320 1.157089 9.257719 32 H 3.324383 4.975820 6.088879 10.928999 2.141264 33 H 2.921887 2.735604 4.161716 9.370446 2.157146 34 H 4.010924 3.305702 3.916771 11.028440 2.189815 35 H 2.789737 5.287380 7.162964 9.298830 2.822641 36 H 4.059122 5.511303 6.980792 11.047464 2.769217 37 H 3.259920 6.392847 7.979890 10.142308 3.499807 38 H 3.770635 1.950290 4.081803 9.653524 1.941776 39 H 5.273536 3.574489 4.984772 11.504368 2.711061 40 H 7.560409 6.030729 5.727849 15.020421 4.719814 41 H 7.576275 5.313143 5.863327 13.978920 4.712511 42 H 6.363918 3.225817 2.147385 12.788525 4.007219 43 H 3.351265 7.356624 8.685046 7.736103 5.834640 44 H 7.100948 2.100451 2.148387 11.829689 4.965673 45 H 4.100867 8.318285 9.928619 5.628261 7.126458 46 H 2.444739 5.689936 7.832292 5.650219 4.780700 47 H 5.840293 9.688331 11.446262 3.484483 8.901475 48 H 4.840820 7.570383 9.703626 3.489457 7.181958 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480139 17 C 3.563010 3.644049 1.393744 3.627390 4.918466 18 C 3.675400 4.422620 5.905069 4.278557 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615905 6.121884 5.427469 22 C 3.916006 4.576068 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191193 6.517449 24 C 4.939408 5.530783 7.036630 5.330408 3.584172 25 C 5.646419 3.479898 4.221154 6.572851 6.157395 26 C 6.166610 6.682081 8.333409 6.593452 4.727561 27 C 5.211159 5.747877 7.034557 5.380247 4.114444 28 C 7.354623 7.797356 9.430513 7.667567 5.972632 29 C 6.571055 7.010584 8.300523 6.648688 5.498391 30 C 7.532647 7.944702 9.420308 7.695682 6.299093 31 C 8.911416 9.267234 10.721580 9.006378 7.714853 32 H 1.093124 2.826297 2.624749 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579861 34 H 2.758330 1.088596 2.834567 4.233022 3.100827 35 H 2.162071 4.168414 3.552926 1.089489 2.739092 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769920 3.755747 39 H 3.750591 3.880420 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617354 5.715877 3.420722 5.387355 7.026750 42 H 5.086880 2.874596 3.923987 6.397660 5.602757 43 H 4.950645 5.457033 7.195034 5.791825 3.496425 44 H 6.496964 4.463366 5.019269 7.290405 7.000796 45 H 6.353410 6.877745 8.607182 6.892706 4.856999 46 H 4.553378 5.128127 6.179804 4.627232 3.701627 47 H 8.295338 8.709867 10.418293 8.638871 6.870419 48 H 7.031988 7.427456 8.542415 6.982346 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729302 4.310801 6.798860 4.487944 4.987980 22 C 6.646707 7.297453 1.365057 7.992972 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798465 1.474481 9.249582 9.165304 25 C 4.861953 4.345267 7.250917 5.529779 5.066683 26 C 9.112479 9.156480 2.509589 10.475900 10.518600 27 C 8.083725 7.567622 2.480818 9.389352 8.941243 28 C 10.302022 10.145719 3.778048 11.659426 11.522390 29 C 9.400976 8.732637 3.759061 10.690191 10.097031 30 C 10.435950 9.960615 4.269542 11.761411 11.335891 31 C 11.783959 11.180479 5.703928 13.095581 12.546956 32 H 2.732619 3.834484 4.309851 3.952147 4.793976 33 H 4.128556 4.489985 3.600769 5.458343 5.742156 34 H 2.888382 4.132013 4.740894 4.163709 5.122268 35 H 4.573339 3.848958 4.086576 5.597083 5.005706 36 H 3.398193 2.998778 5.344252 4.179513 3.846820 37 H 4.559790 4.625170 4.298085 5.519354 5.571654 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660738 4.801621 7.060727 4.346285 5.358937 43 H 7.565808 8.337009 2.207954 8.900170 9.581539 44 H 5.748220 4.895789 7.966432 6.310732 5.522879 45 H 9.241559 9.551485 2.739008 10.604803 10.885632 46 H 7.313446 6.601678 2.664370 8.576633 7.966107 47 H 11.237177 11.178210 4.653450 12.602201 12.552810 48 H 9.734361 8.808974 4.626269 10.970962 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043308 8.835298 0.000000 24 C 7.775654 2.538228 9.791867 0.000000 25 C 2.087990 7.680937 5.595092 7.925367 0.000000 26 C 8.844673 3.029943 11.092069 1.398755 9.069863 27 C 7.889233 3.766727 9.742780 1.398227 7.678709 28 C 9.864751 4.410949 12.192863 2.419302 9.875368 29 C 9.015238 4.948615 10.974843 2.418631 8.610401 30 C 9.945658 5.212614 12.144153 2.795255 9.669842 31 C 11.167799 6.623556 13.418103 4.229659 10.739253 32 H 4.940911 4.218813 4.815517 5.690457 6.035509 33 H 3.203848 3.832669 6.120534 4.605616 3.871772 34 H 2.648081 4.578733 5.108106 5.994933 4.136968 35 H 6.393207 4.854218 5.749667 4.886788 6.519110 36 H 6.153590 5.777890 4.341761 6.391558 6.577656 37 H 7.003248 4.628221 5.943321 5.360824 7.591878 38 H 3.702626 5.675481 5.133693 5.598714 3.171080 39 H 4.708115 7.286806 3.369636 7.427935 4.306947 40 H 4.986896 8.486818 2.159289 9.959130 6.266776 41 H 5.781240 9.433180 2.138943 9.846518 5.544533 42 H 1.080659 6.923243 5.139265 8.155101 3.146953 43 H 7.607691 1.079181 9.805853 2.942459 8.489480 44 H 3.132014 8.509067 6.182849 8.500613 1.080530 45 H 9.029436 2.734905 11.337359 2.159061 9.482289 46 H 7.255419 4.024911 8.833433 2.140989 6.933460 47 H 10.735256 5.073701 13.185210 3.402323 10.807123 48 H 9.313737 5.888653 11.124708 3.401640 8.674818 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809179 6.133865 8.073759 7.511004 8.384840 33 H 5.709560 4.866113 6.793944 6.099944 6.965694 34 H 7.037250 6.422646 8.245239 7.725879 8.553181 35 H 6.208884 4.685965 7.148651 5.868598 7.006726 36 H 7.673296 6.362455 8.730108 7.598720 8.701651 37 H 6.500646 5.568173 7.600451 6.816555 7.742330 38 H 6.934365 5.214801 7.774867 6.282926 7.495160 39 H 8.815332 7.018253 9.696784 8.090655 9.378235 40 H 11.126206 10.208075 12.358846 11.536320 12.551052 41 H 11.224215 9.494974 12.156479 10.573951 11.864477 42 H 9.154291 8.433579 10.255809 9.616197 10.469742 43 H 2.921022 4.307784 4.254800 5.307925 5.290333 44 H 9.644620 8.103582 10.338547 8.912542 10.006117 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282732 3.277210 0.000000 34 H 9.915841 2.613038 1.778631 0.000000 35 H 8.253180 3.057151 4.231620 4.726587 0.000000 36 H 9.984726 2.502766 4.713977 4.540448 1.774279 37 H 9.057425 2.480724 4.851978 4.875152 1.772862 38 H 8.660186 4.038193 2.586020 3.467530 3.459954 39 H 10.528904 4.291890 4.529121 4.591823 3.529982 40 H 13.912163 4.480254 6.133128 4.639569 6.470642 41 H 13.013095 5.771302 6.598840 6.124998 5.566017 42 H 11.739041 4.899321 3.588776 2.548361 6.825081 43 H 6.630672 5.153876 4.677170 5.364093 5.908643 44 H 10.977098 6.968151 4.766739 5.188992 7.119656 45 H 4.581281 6.841832 5.931420 7.069491 6.667525 46 H 4.598915 5.560680 4.360203 5.905400 3.838074 47 H 2.670947 8.953423 7.691447 9.091715 8.164388 48 H 2.672875 8.037525 6.577157 8.241446 6.090502 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804891 0.000000 39 H 3.128705 4.680006 2.435972 0.000000 40 H 4.990801 6.172179 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790545 2.501493 4.290932 42 H 6.420801 7.176781 4.530116 5.371939 4.624075 43 H 6.813187 5.588182 6.670876 8.347802 9.325432 44 H 7.261054 8.340702 3.696198 4.694896 7.081781 45 H 7.979228 6.701745 7.471940 9.321989 11.165780 46 H 5.535891 4.965252 4.288114 5.996066 9.448520 47 H 9.713307 8.508994 8.810395 10.755609 13.263509 48 H 7.846775 7.236291 6.354731 8.060405 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240428 0.000000 43 H 10.477867 7.589888 0.000000 44 H 5.812866 4.161989 9.319754 0.000000 45 H 11.661207 9.215352 2.264156 10.139432 0.000000 46 H 8.474614 7.866795 4.773338 7.333055 4.286455 47 H 13.207979 11.078370 4.708016 11.277640 2.455118 48 H 10.516639 10.006925 6.327843 8.855426 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993343414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3134 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3509 814. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 -0.000000935 -0.000000685 2 9 0.000000100 -0.000000842 -0.000000263 3 9 -0.000000036 0.000000208 -0.000000072 4 8 -0.000000054 0.000000449 0.000000178 5 7 -0.000000085 -0.000000392 0.000000974 6 7 0.000000063 -0.000000075 -0.000000417 7 7 -0.000000212 -0.000000094 0.000001051 8 7 -0.000000097 -0.000000441 0.000001646 9 7 -0.000000076 0.000001064 0.000000043 10 6 -0.000000016 -0.000000037 0.000000070 11 6 0.000000057 -0.000000140 -0.000000562 12 6 0.000000025 -0.000000454 0.000000409 13 6 -0.000000033 0.000000053 0.000000012 14 6 0.000000071 0.000000328 -0.000000918 15 6 0.000000127 -0.000000306 -0.000000535 16 6 0.000000035 -0.000000390 -0.000000102 17 6 -0.000000016 0.000000520 0.000000136 18 6 -0.000000013 -0.000000287 -0.000000513 19 6 0.000000095 -0.000000316 -0.000000152 20 6 -0.000000124 0.000000573 0.000000052 21 6 0.000000027 -0.000000609 0.000001167 22 6 0.000000191 -0.000000833 -0.000000542 23 6 0.000000009 0.000000147 -0.000000000 24 6 0.000000044 -0.000000031 -0.000000361 25 6 -0.000000265 0.000000107 0.000001733 26 6 0.000000202 -0.000000242 -0.000000432 27 6 -0.000000018 0.000000529 -0.000000249 28 6 0.000000060 0.000000075 -0.000000532 29 6 0.000000099 0.000000779 0.000000042 30 6 0.000000026 0.000000551 -0.000000151 31 6 -0.000000359 0.000000700 0.000000064 32 1 0.000000142 -0.000000479 -0.000000693 33 1 -0.000000009 -0.000000445 0.000000457 34 1 0.000000068 -0.000000827 0.000000250 35 1 0.000000026 0.000000650 -0.000000782 36 1 0.000000067 0.000000444 -0.000000928 37 1 0.000000137 0.000000213 -0.000001309 38 1 -0.000000135 0.000000482 0.000000537 39 1 -0.000000104 0.000000845 0.000000151 40 1 0.000000110 -0.000000660 -0.000000251 41 1 -0.000000130 0.000000958 0.000000119 42 1 0.000000004 -0.000001035 0.000001084 43 1 0.000000211 -0.000001097 -0.000000633 44 1 -0.000000263 0.000000304 0.000001886 45 1 0.000000128 -0.000000686 -0.000000577 46 1 -0.000000095 0.000000692 -0.000000099 47 1 0.000000019 -0.000000192 -0.000000415 48 1 -0.000000171 0.000001173 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000051 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 42 74 76 104 DE= 3.23D-11 DEPred=-3.82D-12 R=-8.46D+00 Trust test=-8.46D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00137 0.00322 0.00333 0.00465 0.00582 Eigenvalues --- 0.00933 0.01034 0.01149 0.01533 0.01706 Eigenvalues --- 0.01859 0.01975 0.02029 0.02114 0.02125 Eigenvalues --- 0.02173 0.02192 0.02202 0.02214 0.02231 Eigenvalues --- 0.02235 0.02237 0.02261 0.02271 0.02296 Eigenvalues --- 0.02304 0.02317 0.02358 0.02426 0.02510 Eigenvalues --- 0.02567 0.02948 0.03076 0.03922 0.04851 Eigenvalues --- 0.05052 0.05152 0.05509 0.05607 0.05684 Eigenvalues --- 0.05856 0.05895 0.06529 0.06549 0.07256 Eigenvalues --- 0.08366 0.08406 0.08770 0.09450 0.12428 Eigenvalues --- 0.14250 0.15126 0.15497 0.15966 0.15996 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16023 Eigenvalues --- 0.16042 0.16082 0.16135 0.16884 0.17183 Eigenvalues --- 0.18012 0.19375 0.20684 0.22006 0.22207 Eigenvalues --- 0.22823 0.23110 0.23272 0.24108 0.24133 Eigenvalues --- 0.24492 0.24769 0.24876 0.25041 0.25172 Eigenvalues --- 0.25508 0.25817 0.26331 0.27051 0.27606 Eigenvalues --- 0.27988 0.28778 0.29605 0.30721 0.31833 Eigenvalues --- 0.32474 0.32730 0.34019 0.34562 0.34636 Eigenvalues --- 0.34785 0.34816 0.34990 0.35170 0.35265 Eigenvalues --- 0.35513 0.35547 0.35601 0.35662 0.35689 Eigenvalues --- 0.35758 0.35822 0.35965 0.36008 0.36201 Eigenvalues --- 0.36531 0.40589 0.42297 0.42589 0.42864 Eigenvalues --- 0.43291 0.44478 0.45259 0.46377 0.46830 Eigenvalues --- 0.47013 0.47292 0.47783 0.48154 0.48225 Eigenvalues --- 0.49027 0.49752 0.50350 0.51374 0.52484 Eigenvalues --- 0.52961 0.53558 0.55327 0.56678 0.61733 Eigenvalues --- 0.64012 0.66878 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.10511428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37000635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 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2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 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0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.077397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759750 2.566665 2 9 0 -3.543441 -1.054992 1.754658 3 9 0 -7.013416 -1.082254 -1.381383 4 8 0 -0.862333 0.244461 -1.287227 5 7 0 -2.099011 2.037833 0.691461 6 7 0 1.536897 -1.035418 0.247051 7 7 0 -1.809552 2.731355 -0.433557 8 7 0 -3.459819 3.749831 0.707968 9 7 0 8.612162 1.017475 -1.643631 10 6 0 -1.548991 -0.227383 -0.153793 11 6 0 -0.892901 -1.582433 0.254266 12 6 0 -1.400874 0.801087 0.990600 13 6 0 -3.031321 -0.457733 -0.478489 14 6 0 -0.803453 -2.536955 -0.940210 15 6 0 0.470508 -1.411114 0.874468 16 6 0 -3.957856 -0.859273 0.478606 17 6 0 -3.517300 -0.278543 -1.772413 18 6 0 2.641094 -0.992008 1.073311 19 6 0 -5.295857 -1.076191 0.211090 20 6 0 -4.853226 -0.484097 -2.093811 21 6 0 -3.086785 2.660127 1.352015 22 6 0 2.395863 -1.350555 2.367408 23 6 0 -5.720547 -0.879302 -1.091531 24 6 0 3.935178 -0.570505 0.506058 25 6 0 -2.652973 3.745236 -0.378316 26 6 0 5.119442 -0.637697 1.247354 27 6 0 3.985943 -0.089310 -0.805778 28 6 0 6.322556 -0.229909 0.699562 29 6 0 5.185174 0.320109 -1.363191 30 6 0 6.361192 0.252962 -0.611889 31 6 0 7.606791 0.676053 -1.183725 32 1 0 -1.543587 -2.021502 1.015020 33 1 0 -0.341135 1.025302 1.121017 34 1 0 -1.805773 0.414233 1.924111 35 1 0 -0.140026 -2.123301 -1.698985 36 1 0 -1.788614 -2.697640 -1.382195 37 1 0 -0.408855 -3.503389 -0.619111 38 1 0 -1.035546 1.201895 -1.363763 39 1 0 -2.814133 0.022662 -2.538483 40 1 0 -5.978577 -1.386693 0.991377 41 1 0 -5.223759 -0.343272 -3.101742 42 1 0 -3.491536 2.291221 2.283631 43 1 0 3.081598 -1.391261 3.199720 44 1 0 -2.680973 4.504514 -1.146599 45 1 0 5.108610 -1.019482 2.261910 46 1 0 3.068339 -0.041209 -1.378690 47 1 0 7.236048 -0.286167 1.280142 48 1 0 5.216718 0.693799 -2.380176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415988 0.000000 3 F 8.726751 4.677202 0.000000 4 O 4.629872 4.257932 6.293239 0.000000 5 N 5.098633 3.575239 6.179239 2.942917 0.000000 6 N 2.557510 5.299349 8.704128 3.122244 4.781444 7 N 5.972422 4.704368 6.520904 2.794748 1.352932 8 N 7.172575 4.918219 6.351573 4.797432 2.187009 9 N 9.349649 12.790706 15.768206 9.512657 11.010132 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091073 6.355015 2.390539 3.840855 12 C 3.691034 2.935883 6.377610 2.405900 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909611 14 C 3.909399 4.118988 6.393311 2.803598 5.026878 15 C 1.748576 4.124723 7.823434 3.031554 4.304783 16 C 5.218952 1.355860 3.584093 3.730771 3.448744 17 C 6.256456 3.611618 3.608557 2.749143 3.667126 18 C 2.536730 6.222272 9.962089 4.401705 5.638647 19 C 6.514860 2.335384 2.342224 4.862634 4.488622 20 C 7.391052 4.105140 2.351971 4.136254 4.658709 21 C 5.970958 3.764674 6.074151 4.212983 1.341372 22 C 1.717605 5.978140 10.132124 5.149396 5.873148 23 C 7.476081 3.587680 1.340416 4.990328 4.980387 24 C 3.983939 7.597596 11.121871 5.186150 6.576415 25 C 7.105471 5.327729 6.582117 4.035831 2.089622 26 C 4.709789 8.687752 12.422323 6.556214 7.718390 27 C 4.970123 8.011241 11.059075 4.883541 6.617637 28 C 6.082373 9.956499 13.524236 7.469604 8.721554 29 C 6.287465 9.370198 12.278947 6.048457 7.760897 30 C 6.764310 10.267085 13.463100 7.255031 8.744114 31 C 8.194883 11.660114 14.726885 8.480745 9.978645 32 H 2.772961 2.341073 6.045160 3.301369 4.109913 33 H 3.318814 3.870903 7.431226 2.584763 2.073612 34 H 3.408560 2.281847 6.347071 3.351357 2.059488 35 H 4.370557 4.965095 6.959033 2.509496 5.183328 36 H 4.781765 3.951905 5.468823 3.085932 5.178909 37 H 3.809005 4.631961 7.075534 3.833850 5.939644 38 H 5.231725 4.594304 6.399420 0.975981 2.460426 39 H 6.470621 4.486010 4.493740 2.329025 3.873609 40 H 6.910525 2.573424 2.606446 5.833408 5.183469 41 H 8.348626 5.187932 2.590097 4.760245 5.460961 42 H 5.864594 3.388163 6.100515 4.883949 2.130337 43 H 2.453822 6.789140 11.090144 6.193778 6.699908 44 H 8.045498 6.330027 7.073694 4.634142 3.130760 45 H 4.441693 8.666980 12.657844 7.060176 7.985192 46 H 4.893054 7.386559 10.135362 3.942101 5.942175 47 H 6.784520 10.817284 14.517737 8.512152 9.637990 48 H 7.108813 9.843552 12.398714 6.192843 8.047439 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933847 2.250279 0.000000 9 N 7.605815 10.630794 12.598750 0.000000 10 C 3.215012 2.983336 4.495791 10.344966 0.000000 11 C 2.490622 4.463420 5.935314 10.035326 1.559848 12 C 3.543461 2.433346 3.607524 10.356007 1.545744 13 C 4.661411 3.415409 4.392595 11.794257 1.534859 14 C 3.023482 5.387395 7.021143 10.088735 2.551157 15 C 1.293053 4.906083 6.489264 8.861456 2.556738 16 C 5.502450 4.282507 4.641605 12.885318 2.569405 17 C 5.495089 3.710583 4.731110 12.199184 2.548880 18 C 1.379797 5.995193 7.735610 6.861009 4.432522 19 C 6.832971 5.202625 5.187332 14.186488 3.859096 20 C 6.827684 4.728586 5.264760 13.556329 3.840253 21 C 6.021332 2.196512 1.319623 12.187598 3.601386 22 C 2.309339 6.495608 7.940825 7.767778 4.814545 23 C 7.381508 5.363362 5.456919 14.468210 4.325070 24 C 2.456619 6.692315 8.566916 5.386745 5.534369 25 C 6.387546 1.319986 1.353158 11.659544 4.129272 26 C 3.740777 7.885869 9.651169 4.826643 6.826387 27 C 2.828673 6.456196 8.512920 4.829998 5.574912 28 C 4.874027 8.728358 10.560931 3.505541 7.917668 29 C 4.211918 7.456844 9.528305 3.508449 6.863772 30 C 5.066707 8.540216 10.508205 2.591493 7.937983 31 C 6.466827 9.667188 11.640295 1.157089 9.257715 32 H 3.324383 4.975818 6.088885 10.929000 2.141265 33 H 2.921881 2.735611 4.161713 9.370425 2.157145 34 H 4.010918 3.305702 3.916770 11.028420 2.189815 35 H 2.789734 5.287373 7.162970 9.298835 2.822642 36 H 4.059120 5.511292 6.980802 11.047469 2.769216 37 H 3.259919 6.392842 7.979896 10.142317 3.499807 38 H 3.770644 1.950287 4.081807 9.653528 1.941775 39 H 5.273537 3.574481 4.984791 11.504374 2.711061 40 H 7.560408 6.030715 5.727857 15.020418 4.719814 41 H 7.576276 5.313130 5.863350 13.978928 4.712511 42 H 6.363908 3.225817 2.147385 12.788484 4.007229 43 H 3.351265 7.356631 8.685033 7.736097 5.834639 44 H 7.100953 2.100451 2.148387 11.829682 4.965672 45 H 4.100858 8.318370 9.928699 5.628261 7.126478 46 H 2.444749 5.689834 7.832176 5.650219 4.780666 47 H 5.840289 9.688400 11.446320 3.484482 8.901491 48 H 4.840826 7.570300 9.703518 3.489456 7.181934 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530062 0.000000 14 C 1.531628 3.902239 3.082166 0.000000 15 C 1.507609 2.899895 3.873272 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844205 4.480138 17 C 3.563007 3.644050 1.393744 3.627389 4.918465 18 C 3.675399 4.422617 5.905068 4.278555 2.219602 19 C 4.432174 4.393485 2.446658 4.862203 5.814053 20 C 4.733285 4.804584 2.435015 4.684622 6.165402 21 C 4.900765 2.535537 3.615920 6.121892 5.427466 22 C 3.916007 4.576066 6.192786 4.752211 2.437116 23 C 5.060802 5.081196 2.790246 5.191197 6.517448 24 C 4.939407 5.530777 7.036630 5.330407 3.584172 25 C 5.646421 3.479899 4.221152 6.572851 6.157397 26 C 6.166605 6.682106 8.333418 6.593428 4.727558 27 C 5.211164 5.747832 7.034546 5.380274 4.114447 28 C 7.354620 7.797373 9.430521 7.667549 5.972630 29 C 6.571060 7.010542 8.300514 6.648713 5.498393 30 C 7.532647 7.944689 9.420307 7.695685 6.299093 31 C 8.911416 9.267218 10.721579 9.006382 7.714853 32 H 1.093124 2.826301 2.624747 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141506 2.579859 34 H 2.758331 1.088596 2.834569 4.233023 3.100821 35 H 2.162070 4.168411 3.552931 1.089488 2.739091 36 H 2.173475 4.245185 2.716282 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716923 38 H 3.223484 2.416017 2.742479 3.769916 3.755754 39 H 3.750587 3.880422 2.126387 3.626148 4.949021 40 H 5.142542 5.073633 3.421957 5.642343 6.450190 41 H 5.617352 5.715880 3.420722 5.387353 7.026749 42 H 5.086887 2.874595 3.924010 6.397673 5.602751 43 H 4.950646 5.457028 7.195032 5.791827 3.496425 44 H 6.496964 4.463366 5.019263 7.290402 7.000799 45 H 6.353399 6.877796 8.607196 6.892661 4.856991 46 H 4.553388 5.128047 6.179782 4.627287 3.701633 47 H 8.295333 8.709901 10.418306 8.638842 6.870416 48 H 7.031996 7.427393 8.542399 6.982387 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627023 6.821509 0.000000 19 C 1.381618 2.780970 7.984091 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729315 4.310821 6.798850 4.487960 4.988004 22 C 6.646704 7.297453 1.365057 7.992969 8.555848 23 C 2.360680 2.383025 8.638071 1.384177 1.383112 24 C 7.898362 7.798467 1.474481 9.249580 9.165306 25 C 4.861948 4.345269 7.250920 5.529774 5.066684 26 C 9.112486 9.156489 2.509588 10.475905 10.518606 27 C 8.083713 7.567617 2.480818 9.389343 8.941241 28 C 10.302028 10.145727 3.778048 11.659431 11.522398 29 C 9.400965 8.732634 3.759061 10.690184 10.097030 30 C 10.435947 9.960618 4.269541 11.761409 11.335895 31 C 11.783956 11.180483 5.703927 13.095579 12.546961 32 H 2.732619 3.834479 4.309851 3.952145 4.793971 33 H 4.128557 4.489986 3.600765 5.458344 5.742157 34 H 2.888384 4.132016 4.740886 4.163712 5.122272 35 H 4.573346 3.848961 4.086573 5.597091 5.005710 36 H 3.398202 2.998775 5.344250 4.179522 3.846819 37 H 4.559796 4.625167 4.298083 5.519359 5.571652 38 H 4.022764 2.918526 4.926482 5.081348 4.236770 39 H 3.344957 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660763 4.801650 7.060710 4.346316 5.358972 43 H 7.565804 8.337008 2.207954 8.900166 9.581538 44 H 5.748211 4.895786 7.966439 6.310721 5.522873 45 H 9.241571 9.551495 2.739006 10.604811 10.885638 46 H 7.313425 6.601665 2.664370 8.576618 7.966100 47 H 11.237188 11.178221 4.653450 12.602209 12.552820 48 H 9.734345 8.808966 4.626268 10.970951 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868481 0.000000 23 C 5.043330 8.835295 0.000000 24 C 7.775641 2.538227 9.791867 0.000000 25 C 2.087989 7.680940 5.595090 7.925368 0.000000 26 C 8.844702 3.029946 11.092074 1.398755 9.069914 27 C 7.889166 3.766723 9.742775 1.398227 7.678650 28 C 9.864770 4.410949 12.192868 2.419302 9.875409 29 C 9.015172 4.948611 10.974840 2.418631 8.610343 30 C 9.945634 5.212611 12.144154 2.795254 9.669835 31 C 11.167770 6.623553 13.418105 4.229658 10.739242 32 H 4.940919 4.218814 4.815513 5.690457 6.035511 33 H 3.203842 3.832669 6.120535 4.605608 3.871774 34 H 2.648080 4.578726 5.108110 5.994922 4.136967 35 H 6.393213 4.854217 5.749674 4.886785 6.519110 36 H 6.153602 5.777890 4.341766 6.391557 6.577654 37 H 7.003255 4.628222 5.943323 5.360824 7.591878 38 H 3.702631 5.675492 5.133685 5.598725 3.171082 39 H 4.708135 7.286807 3.369636 7.427938 4.306953 40 H 4.986910 8.486814 2.159289 9.959128 6.266769 41 H 5.781265 9.433179 2.138943 9.846521 5.544537 42 H 1.080659 6.923224 5.139301 8.155080 3.146952 43 H 7.607674 1.079181 9.805850 2.942457 8.489479 44 H 3.132015 8.509074 6.182840 8.500620 1.080530 45 H 9.029503 2.734910 11.337365 2.159060 9.482378 46 H 7.255310 4.024905 8.833423 2.140990 6.933349 47 H 10.735301 5.073703 13.185218 3.402323 10.807193 48 H 9.313638 5.888647 11.124703 3.401640 8.674719 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133871 8.073755 7.511009 8.384841 33 H 5.709591 4.866056 6.793965 6.099892 6.965677 34 H 7.037269 6.422602 8.245251 7.725836 8.553164 35 H 6.208859 4.685995 7.148631 5.868625 7.006728 36 H 7.673274 6.362480 8.730091 7.598743 8.701653 37 H 6.500611 5.568216 7.600425 6.816594 7.742336 38 H 6.934400 5.214777 7.774897 6.282905 7.495166 39 H 8.815341 7.018250 9.696794 8.090654 9.378240 40 H 11.126209 10.208066 12.358850 11.536312 12.551049 41 H 11.224221 9.494975 12.156486 10.573955 11.864483 42 H 9.154309 8.433508 10.255817 9.616127 10.469708 43 H 2.921027 4.307775 4.254801 5.307917 5.290328 44 H 9.644678 8.103526 10.338598 8.912487 10.006116 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282713 3.277216 0.000000 34 H 9.915822 2.613043 1.778631 0.000000 35 H 8.253183 3.057150 4.231614 4.726586 0.000000 36 H 9.984730 2.502767 4.713975 4.540452 1.774279 37 H 9.057433 2.480724 4.851977 4.875154 1.772862 38 H 8.660190 4.038193 2.586024 3.467532 3.459950 39 H 10.528909 4.291885 4.529121 4.591825 3.529981 40 H 13.912160 4.480254 6.133129 4.639571 6.470650 41 H 13.013102 5.771296 6.598841 6.125002 5.566020 42 H 11.739003 4.899333 3.588767 2.548360 6.825090 43 H 6.630666 5.153878 4.677167 5.364083 5.908642 44 H 10.977093 6.968151 4.766743 5.188991 7.119654 45 H 4.581282 6.841820 5.931484 7.069535 6.667479 46 H 4.598915 5.560690 4.360103 5.905327 3.838137 47 H 2.670946 8.953417 7.691487 9.091742 8.164357 48 H 2.672874 8.037533 6.577080 8.241384 6.090548 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971627 4.804888 0.000000 39 H 3.128695 4.679999 2.435966 0.000000 40 H 4.990813 6.172186 6.056486 4.945695 0.000000 41 H 4.505564 6.271611 4.790537 2.501493 4.290932 42 H 6.420822 7.176792 4.530122 5.371965 4.624104 43 H 6.813189 5.588186 6.670885 8.347802 9.325426 44 H 7.261048 8.340700 3.696198 4.694898 7.081768 45 H 7.979187 6.701679 7.471992 9.322000 11.165787 46 H 5.535940 4.965333 4.288053 5.996055 9.448504 47 H 9.713278 8.508950 8.810438 10.755622 13.263516 48 H 7.846815 7.236353 6.354688 8.060400 11.875624 41 42 43 44 45 41 H 0.000000 42 H 6.240464 0.000000 43 H 10.477866 7.589861 0.000000 44 H 5.812863 4.161989 9.319757 0.000000 45 H 11.661213 9.215408 2.264174 10.139530 0.000000 46 H 8.474612 7.866689 4.773327 7.332943 4.286454 47 H 13.207989 11.078402 4.708022 11.277721 2.455120 48 H 10.516641 10.006825 6.327831 8.855325 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995549580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2586 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3142 648. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 -0.000001136 -0.000000704 2 9 0.000000183 -0.000000849 -0.000000183 3 9 -0.000000045 0.000000200 -0.000000089 4 8 -0.000000079 0.000000470 0.000000134 5 7 -0.000000191 -0.000000392 0.000000843 6 7 0.000000034 -0.000000026 -0.000000313 7 7 0.000000138 0.000000338 0.000001409 8 7 0.000000037 -0.000000315 0.000001784 9 7 -0.000000197 0.000001001 0.000000070 10 6 0.000000016 -0.000000028 0.000000006 11 6 0.000000061 -0.000000009 -0.000000481 12 6 0.000000027 -0.000000507 0.000000334 13 6 -0.000000003 -0.000000012 0.000000058 14 6 0.000000066 0.000000289 -0.000000886 15 6 0.000000123 -0.000000258 -0.000000601 16 6 0.000000141 -0.000000339 -0.000000139 17 6 -0.000000122 0.000000525 -0.000000004 18 6 0.000000225 -0.000000358 -0.000000456 19 6 -0.000000083 -0.000000349 -0.000000239 20 6 -0.000000059 0.000000594 0.000000043 21 6 -0.000000182 -0.000000681 0.000001111 22 6 0.000000120 -0.000000698 -0.000000690 23 6 0.000000059 0.000000150 0.000000049 24 6 -0.000000010 -0.000000032 -0.000000354 25 6 -0.000000441 -0.000000313 0.000001398 26 6 0.000000042 -0.000000246 -0.000000489 27 6 -0.000000026 0.000000486 -0.000000148 28 6 -0.000000020 -0.000000014 -0.000000291 29 6 -0.000000161 0.000000745 -0.000000098 30 6 -0.000000102 0.000000507 -0.000000125 31 6 0.000000118 0.000000884 -0.000000132 32 1 0.000000125 -0.000000461 -0.000000630 33 1 -0.000000002 -0.000000471 0.000000440 34 1 0.000000030 -0.000000841 0.000000320 35 1 0.000000022 0.000000648 -0.000000790 36 1 0.000000046 0.000000441 -0.000000942 37 1 0.000000134 0.000000197 -0.000001310 38 1 -0.000000081 0.000000506 0.000000541 39 1 -0.000000137 0.000000860 0.000000184 40 1 0.000000122 -0.000000666 -0.000000213 41 1 -0.000000111 0.000000959 0.000000147 42 1 -0.000000031 -0.000001067 0.000001107 43 1 0.000000216 -0.000001097 -0.000000617 44 1 -0.000000263 0.000000330 0.000001934 45 1 0.000000160 -0.000000622 -0.000000533 46 1 -0.000000036 0.000000662 -0.000000136 47 1 0.000000084 -0.000000162 -0.000000359 48 1 -0.000000143 0.000001156 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000529 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 0.000000045 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 42 74 76 105 DE= -4.68D-11 DEPred=-3.08D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00129 0.00305 0.00326 0.00468 0.00577 Eigenvalues --- 0.00933 0.01036 0.01187 0.01534 0.01711 Eigenvalues --- 0.01859 0.01985 0.02031 0.02113 0.02125 Eigenvalues --- 0.02174 0.02192 0.02203 0.02214 0.02231 Eigenvalues --- 0.02235 0.02238 0.02262 0.02272 0.02297 Eigenvalues --- 0.02305 0.02318 0.02357 0.02436 0.02512 Eigenvalues --- 0.02568 0.02950 0.03066 0.03921 0.04876 Eigenvalues --- 0.04987 0.05113 0.05513 0.05606 0.05688 Eigenvalues --- 0.05871 0.05897 0.06537 0.06552 0.07254 Eigenvalues --- 0.07939 0.08385 0.08448 0.09448 0.12428 Eigenvalues --- 0.14503 0.15175 0.15375 0.15967 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16011 0.16023 Eigenvalues --- 0.16042 0.16080 0.16129 0.16870 0.17192 Eigenvalues --- 0.18025 0.19385 0.20596 0.22026 0.22242 Eigenvalues --- 0.22831 0.23184 0.23266 0.24092 0.24195 Eigenvalues --- 0.24479 0.24788 0.24876 0.25037 0.25190 Eigenvalues --- 0.25544 0.25828 0.26326 0.27087 0.27624 Eigenvalues --- 0.27971 0.28820 0.29599 0.30626 0.31824 Eigenvalues --- 0.32508 0.32816 0.34078 0.34568 0.34642 Eigenvalues --- 0.34780 0.34807 0.34992 0.35176 0.35289 Eigenvalues --- 0.35515 0.35552 0.35587 0.35659 0.35695 Eigenvalues --- 0.35762 0.35823 0.35970 0.36010 0.36206 Eigenvalues --- 0.36576 0.40626 0.42534 0.42687 0.42850 Eigenvalues --- 0.43295 0.44524 0.45263 0.46359 0.46811 Eigenvalues --- 0.47037 0.47214 0.47767 0.48146 0.48221 Eigenvalues --- 0.49005 0.49779 0.50525 0.51367 0.52386 Eigenvalues --- 0.52983 0.53574 0.55320 0.56703 0.61803 Eigenvalues --- 0.63971 0.66899 1.30088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.04786525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59057 0.40943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 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2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 -0.00000 0.00000 -0.00000 0.00000 3.13124 D5 -2.79979 0.00000 0.00000 0.00000 0.00001 -2.79978 D6 -0.71854 0.00000 0.00000 0.00000 0.00001 -0.71854 D7 1.40386 -0.00000 0.00000 0.00000 0.00001 1.40387 D8 3.11045 -0.00000 -0.00000 -0.00000 -0.00000 3.11045 D9 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D10 -0.99009 -0.00000 -0.00001 -0.00000 -0.00001 -0.99010 D11 1.09652 -0.00000 -0.00001 -0.00000 -0.00001 1.09652 D12 -3.12424 -0.00000 -0.00001 -0.00000 -0.00001 -3.12424 D13 2.11077 -0.00000 -0.00001 -0.00000 -0.00001 2.11076 D14 -2.08580 -0.00000 -0.00001 -0.00000 -0.00001 -2.08581 D15 -0.02337 -0.00000 -0.00001 -0.00000 -0.00001 -0.02338 D16 -0.00630 0.00000 -0.00000 0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D18 -3.11067 -0.00000 0.00000 -0.00000 0.00000 -3.11066 D19 0.03581 0.00000 0.00000 0.00000 0.00000 0.03582 D20 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 -0.00000 -0.00000 -0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 -0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D25 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89722 -0.00000 -0.00000 0.00000 -0.00000 -0.89722 D31 1.26637 -0.00000 -0.00000 0.00000 -0.00000 1.26637 D32 -2.96775 -0.00000 -0.00000 0.00000 -0.00000 -2.96775 D33 -2.96653 -0.00000 -0.00000 0.00000 -0.00000 -2.96653 D34 -0.80294 -0.00000 -0.00000 0.00000 -0.00000 -0.80294 D35 1.24612 -0.00000 -0.00000 0.00000 -0.00000 1.24612 D36 1.19604 0.00000 -0.00000 0.00000 -0.00000 1.19604 D37 -2.92356 -0.00000 -0.00000 0.00000 -0.00000 -2.92356 D38 -0.87449 0.00000 -0.00000 0.00000 -0.00000 -0.87449 D39 1.17675 0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 -0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 -0.00000 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-3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.395313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759760 2.566660 2 9 0 -3.543440 -1.055000 1.754655 3 9 0 -7.013415 -1.082248 -1.381386 4 8 0 -0.862332 0.244466 -1.287224 5 7 0 -2.099012 2.037831 0.691468 6 7 0 1.536898 -1.035417 0.247050 7 7 0 -1.809545 2.731360 -0.433543 8 7 0 -3.459823 3.749827 0.707974 9 7 0 8.612162 1.017470 -1.643636 10 6 0 -1.548991 -0.227382 -0.153792 11 6 0 -0.892901 -1.582433 0.254264 12 6 0 -1.400875 0.801085 0.990605 13 6 0 -3.031321 -0.457731 -0.478490 14 6 0 -0.803454 -2.536953 -0.940214 15 6 0 0.470508 -1.411116 0.874465 16 6 0 -3.957855 -0.859276 0.478604 17 6 0 -3.517299 -0.278535 -1.772412 18 6 0 2.641095 -0.992009 1.073310 19 6 0 -5.295857 -1.076193 0.211087 20 6 0 -4.853226 -0.484086 -2.093812 21 6 0 -3.086792 2.660120 1.352018 22 6 0 2.395864 -1.350562 2.367406 23 6 0 -5.720546 -0.879297 -1.091533 24 6 0 3.935178 -0.570505 0.506056 25 6 0 -2.652969 3.745238 -0.378305 26 6 0 5.119437 -0.637664 1.247364 27 6 0 3.985948 -0.089342 -0.805791 28 6 0 6.322551 -0.229877 0.699571 29 6 0 5.185179 0.320076 -1.363205 30 6 0 6.361193 0.252960 -0.611892 31 6 0 7.606791 0.676049 -1.183729 32 1 0 -1.543587 -2.021503 1.015017 33 1 0 -0.341137 1.025299 1.121024 34 1 0 -1.805776 0.414227 1.924114 35 1 0 -0.140028 -2.123297 -1.698989 36 1 0 -1.788616 -2.697637 -1.382198 37 1 0 -0.408856 -3.503388 -0.619117 38 1 0 -1.035540 1.201901 -1.363755 39 1 0 -2.814133 0.022675 -2.538481 40 1 0 -5.978576 -1.386698 0.991372 41 1 0 -5.223759 -0.343256 -3.101742 42 1 0 -3.491550 2.291208 2.283629 43 1 0 3.081600 -1.391272 3.199717 44 1 0 -2.680965 4.504520 -1.146584 45 1 0 5.108601 -1.019420 2.261931 46 1 0 3.068349 -0.041265 -1.378711 47 1 0 7.236039 -0.286110 1.280160 48 1 0 5.216727 0.693740 -2.380199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726753 4.677202 0.000000 4 O 4.629872 4.257932 6.293239 0.000000 5 N 5.098635 3.575241 6.179238 2.942917 0.000000 6 N 2.557510 5.299348 8.704128 3.122243 4.781443 7 N 5.972421 4.704374 6.520911 2.794750 1.352932 8 N 7.172579 4.918221 6.351565 4.797429 2.187009 9 N 9.349650 12.790707 15.768204 9.512656 11.010136 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691037 2.935883 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118983 6.393310 2.803600 5.026878 15 C 1.748576 4.124722 7.823434 3.031553 4.304783 16 C 5.218953 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222272 9.962090 4.401703 5.638647 19 C 6.514862 2.335384 2.342224 4.862635 4.488622 20 C 7.391054 4.105140 2.351971 4.136255 4.658707 21 C 5.970963 3.764673 6.074141 4.212980 1.341372 22 C 1.717605 5.978139 10.132125 5.149396 5.873149 23 C 7.476083 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597596 11.121871 5.186149 6.576415 25 C 7.105472 5.327733 6.582118 4.035829 2.089622 26 C 4.709789 8.687747 12.422322 6.556207 7.718374 27 C 4.970124 8.011246 11.059076 4.883547 6.617657 28 C 6.082373 9.956496 13.524234 7.469599 8.721541 29 C 6.287466 9.370202 12.278947 6.048462 7.760915 30 C 6.764311 10.267086 13.463099 7.255030 8.744116 31 C 8.194884 11.660115 14.726884 8.480745 9.978648 32 H 2.772960 2.341069 6.045161 3.301370 4.109912 33 H 3.318815 3.870902 7.431225 2.584764 2.073611 34 H 3.408565 2.281846 6.347068 3.351357 2.059488 35 H 4.370557 4.965091 6.959031 2.509497 5.183328 36 H 4.781764 3.951900 5.468822 3.085934 5.178909 37 H 3.809003 4.631956 7.075534 3.833851 5.939644 38 H 5.231723 4.594306 6.399425 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329025 3.873606 40 H 6.910526 2.573424 2.606446 5.833408 5.183470 41 H 8.348628 5.187932 2.590097 4.760245 5.460958 42 H 5.864602 3.388159 6.100498 4.883946 2.130337 43 H 2.453821 6.789141 11.090145 6.193777 6.699910 44 H 8.045498 6.330033 7.073699 4.634141 3.130760 45 H 4.441693 8.666973 12.657843 7.060167 7.985163 46 H 4.893055 7.386568 10.135365 3.942114 5.942213 47 H 6.784520 10.817278 14.517734 8.512144 9.637968 48 H 7.108814 9.843559 12.398716 6.192851 8.047469 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933846 2.250279 0.000000 9 N 7.605815 10.630792 12.598757 0.000000 10 C 3.215012 2.983338 4.495788 10.344966 0.000000 11 C 2.490622 4.463421 5.935312 10.035325 1.559848 12 C 3.543462 2.433346 3.607524 10.356011 1.545744 13 C 4.661411 3.415415 4.392591 11.794257 1.534859 14 C 3.023483 5.387398 7.021141 10.088734 2.551157 15 C 1.293053 4.906082 6.489264 8.861456 2.556739 16 C 5.502449 4.282513 4.641603 12.885318 2.569405 17 C 5.495089 3.710588 4.731101 12.199183 2.548880 18 C 1.379797 5.995188 7.735611 6.861010 4.432522 19 C 6.832971 5.202632 5.187329 14.186488 3.859096 20 C 6.827685 4.728592 5.264750 13.556328 3.840253 21 C 6.021333 2.196512 1.319623 12.187607 3.601383 22 C 2.309339 6.495603 7.940828 7.767780 4.814545 23 C 7.381508 5.363369 5.456911 14.468209 4.325069 24 C 2.456619 6.692309 8.566918 5.386745 5.534369 25 C 6.387544 1.319986 1.353158 11.659544 4.129272 26 C 3.740778 7.885846 9.651151 4.826643 6.826382 27 C 2.828671 6.456212 8.512943 4.829998 5.574918 28 C 4.874028 8.728337 10.560916 3.505541 7.917664 29 C 4.211917 7.456858 9.528328 3.508449 6.863777 30 C 5.066707 8.540212 10.508210 2.591493 7.937984 31 C 6.466827 9.667185 11.640301 1.157089 9.257716 32 H 3.324383 4.975819 6.088883 10.929000 2.141265 33 H 2.921882 2.735608 4.161715 9.370431 2.157146 34 H 4.010920 3.305702 3.916771 11.028426 2.189815 35 H 2.789736 5.287375 7.162967 9.298834 2.822641 36 H 4.059121 5.511297 6.980798 11.047469 2.769217 37 H 3.259920 6.392844 7.979893 10.142316 3.499807 38 H 3.770639 1.950288 4.081805 9.653523 1.941776 39 H 5.273538 3.574483 4.984781 11.504373 2.711062 40 H 7.560407 6.030722 5.727855 15.020418 4.719814 41 H 7.576277 5.313135 5.863338 13.978926 4.712511 42 H 6.363912 3.225817 2.147385 12.788498 4.007225 43 H 3.351265 7.356628 8.685039 7.736099 5.834640 44 H 7.100949 2.100451 2.148387 11.829679 4.965672 45 H 4.100862 8.318334 9.928665 5.628261 7.126470 46 H 2.444745 5.689871 7.832219 5.650219 4.780679 47 H 5.840290 9.688369 11.446294 3.484483 8.901484 48 H 4.840823 7.570328 9.703557 3.489456 7.181943 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082165 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844202 4.480138 17 C 3.563009 3.644049 1.393744 3.627391 4.918466 18 C 3.675400 4.422617 5.905068 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862201 5.814053 20 C 4.733286 4.804583 2.435015 4.684624 6.165403 21 C 4.900763 2.535537 3.615913 6.121889 5.427467 22 C 3.916007 4.576067 6.192786 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191196 6.517448 24 C 4.939408 5.530778 7.036630 5.330408 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157396 26 C 6.166607 6.682095 8.333414 6.593438 4.727560 27 C 5.211162 5.747848 7.034550 5.380264 4.114446 28 C 7.354621 7.797364 9.430517 7.667557 5.972631 29 C 6.571058 7.010557 8.300517 6.648704 5.498392 30 C 7.532647 7.944692 9.420307 7.695685 6.299093 31 C 8.911416 9.267223 10.721579 9.006381 7.714853 32 H 1.093124 2.826299 2.624748 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579860 34 H 2.758331 1.088596 2.834568 4.233023 3.100824 35 H 2.162070 4.168412 3.552929 1.089489 2.739091 36 H 2.173475 4.245184 2.716281 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716923 38 H 3.223483 2.416016 2.742483 3.769917 3.755751 39 H 3.750590 3.880420 2.126387 3.626152 4.949022 40 H 5.142541 5.073632 3.421957 5.642340 6.450190 41 H 5.617354 5.715878 3.420722 5.387356 7.026751 42 H 5.086884 2.874596 3.924000 6.397668 5.602754 43 H 4.950646 5.457031 7.195033 5.791826 3.496425 44 H 6.496964 4.463366 5.019266 7.290403 7.000798 45 H 6.353404 6.877775 8.607191 6.892680 4.856994 46 H 4.553384 5.128077 6.179790 4.627266 3.701631 47 H 8.295335 8.709886 10.418300 8.638854 6.870417 48 H 7.031992 7.427416 8.542405 6.982372 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627023 6.821510 0.000000 19 C 1.381618 2.780970 7.984091 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729310 4.310811 6.798853 4.487953 4.987992 22 C 6.646704 7.297454 1.365057 7.992969 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898361 7.798467 1.474481 9.249580 9.165306 25 C 4.861951 4.345267 7.250918 5.529776 5.066683 26 C 9.112482 9.156486 2.509589 10.475902 10.518605 27 C 8.083717 7.567620 2.480818 9.389346 8.941242 28 C 10.302025 10.145724 3.778048 11.659428 11.522395 29 C 9.400968 8.732635 3.759061 10.690186 10.097031 30 C 10.435947 9.960617 4.269541 11.761409 11.335895 31 C 11.783956 11.180482 5.703927 13.095579 12.546959 32 H 2.732619 3.834481 4.309851 3.952145 4.793974 33 H 4.128556 4.489985 3.600766 5.458343 5.742157 34 H 2.888383 4.132014 4.740889 4.163710 5.122269 35 H 4.573343 3.848961 4.086575 5.597088 5.005710 36 H 3.398198 2.998778 5.344251 4.179519 3.846821 37 H 4.559793 4.625169 4.298084 5.519357 5.571654 38 H 4.022767 2.918530 4.926476 5.081352 4.236775 39 H 3.344957 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832448 2.164096 8.927926 3.393704 1.083075 42 H 3.660753 4.801636 7.060716 4.346302 5.358956 43 H 7.565805 8.337009 2.207954 8.900167 9.581539 44 H 5.748216 4.895786 7.966435 6.310727 5.522875 45 H 9.241565 9.551492 2.739007 10.604807 10.885636 46 H 7.313433 6.601671 2.664370 8.576623 7.966103 47 H 11.237183 11.178217 4.653450 12.602205 12.552816 48 H 9.734350 8.808970 4.626268 10.970955 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868485 0.000000 23 C 5.043320 8.835296 0.000000 24 C 7.775644 2.538227 9.791867 0.000000 25 C 2.087989 7.680938 5.595091 7.925365 0.000000 26 C 8.844689 3.029945 11.092072 1.398755 9.069891 27 C 7.889190 3.766725 9.742777 1.398227 7.678670 28 C 9.864760 4.410949 12.192866 2.419302 9.875390 29 C 9.015195 4.948613 10.974842 2.418631 8.610362 30 C 9.945641 5.212612 12.144154 2.795255 9.669834 31 C 11.167778 6.623554 13.418104 4.229659 10.739242 32 H 4.940916 4.218813 4.815515 5.690457 6.035510 33 H 3.203844 3.832669 6.120534 4.605610 3.871773 34 H 2.648080 4.578730 5.108107 5.994926 4.136968 35 H 6.393210 4.854218 5.749672 4.886787 6.519109 36 H 6.153597 5.777890 4.341765 6.391558 6.577654 37 H 7.003253 4.628221 5.943323 5.360825 7.591878 38 H 3.702628 5.675487 5.133690 5.598719 3.171080 39 H 4.708124 7.286807 3.369636 7.427938 4.306948 40 H 4.986905 8.486814 2.159289 9.959128 6.266773 41 H 5.781252 9.433180 2.138943 9.846521 5.544533 42 H 1.080659 6.923232 5.139284 8.155087 3.146952 43 H 7.607682 1.079181 9.805851 2.942458 8.489479 44 H 3.132014 8.509071 6.182844 8.500614 1.080530 45 H 9.029475 2.734908 11.337362 2.159061 9.482341 46 H 7.255350 4.024908 8.833427 2.140989 6.933390 47 H 10.735281 5.073702 13.185215 3.402323 10.807162 48 H 9.313674 5.888649 11.124705 3.401640 8.674753 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133869 8.073757 7.511007 8.384841 33 H 5.709577 4.866077 6.793955 6.099910 6.965682 34 H 7.037261 6.422618 8.245245 7.725852 8.553169 35 H 6.208870 4.685985 7.148640 5.868616 7.006728 36 H 7.673283 6.362471 8.730099 7.598735 8.701653 37 H 6.500626 5.568200 7.600437 6.816580 7.742335 38 H 6.934384 5.214784 7.774883 6.282911 7.495161 39 H 8.815338 7.018252 9.696791 8.090656 9.378239 40 H 11.126207 10.208069 12.358847 11.536314 12.551049 41 H 11.224219 9.494976 12.156484 10.573955 11.864482 42 H 9.154301 8.433534 10.255812 9.616152 10.469719 43 H 2.921025 4.307779 4.254800 5.307920 5.290330 44 H 9.644652 8.103545 10.338574 8.912504 10.006112 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282718 3.277213 0.000000 34 H 9.915828 2.613041 1.778631 0.000000 35 H 8.253183 3.057151 4.231616 4.726586 0.000000 36 H 9.984729 2.502766 4.713976 4.540450 1.774279 37 H 9.057432 2.480724 4.851977 4.875153 1.772862 38 H 8.660186 4.038193 2.586022 3.467531 3.459952 39 H 10.528908 4.291888 4.529121 4.591823 3.529983 40 H 13.912160 4.480253 6.133128 4.639569 6.470647 41 H 13.013100 5.771299 6.598841 6.124999 5.566021 42 H 11.739015 4.899328 3.588771 2.548361 6.825086 43 H 6.630669 5.153877 4.677168 5.364087 5.908642 44 H 10.977090 6.968151 4.766741 5.188991 7.119654 45 H 4.581282 6.841825 5.931457 7.069517 6.667498 46 H 4.598915 5.560686 4.360140 5.905354 3.838113 47 H 2.670946 8.953419 7.691470 9.091730 8.164370 48 H 2.672875 8.037530 6.577108 8.241407 6.090531 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971631 4.804889 0.000000 39 H 3.128701 4.680004 2.435969 0.000000 40 H 4.990808 6.172183 6.056490 4.945695 0.000000 41 H 4.505568 6.271615 4.790542 2.501493 4.290932 42 H 6.420813 7.176788 4.530119 5.371952 4.624092 43 H 6.813188 5.588184 6.670881 8.347803 9.325427 44 H 7.261051 8.340701 3.696198 4.694895 7.081775 45 H 7.979204 6.701706 7.471970 9.321997 11.165783 46 H 5.535922 4.965302 4.288075 5.996060 9.448509 47 H 9.713290 8.508969 8.810419 10.755618 13.263512 48 H 7.846800 7.236330 6.354702 8.060403 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240446 0.000000 43 H 10.477867 7.589873 0.000000 44 H 5.812863 4.161989 9.319756 0.000000 45 H 11.661212 9.215385 2.264167 10.139489 0.000000 46 H 8.474614 7.866729 4.773331 7.332984 4.286454 47 H 13.207986 11.078388 4.708019 11.277685 2.455119 48 H 10.516641 10.006862 6.327836 8.855360 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995309466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000000960 -0.000000711 2 9 0.000000131 -0.000000868 -0.000000142 3 9 -0.000000011 0.000000201 -0.000000071 4 8 -0.000000114 0.000000476 0.000000190 5 7 -0.000000088 -0.000000319 0.000000885 6 7 -0.000000031 -0.000000023 -0.000000524 7 7 -0.000000154 0.000000163 0.000001238 8 7 -0.000000192 -0.000000412 0.000001709 9 7 -0.000000131 0.000001026 0.000000046 10 6 0.000000025 -0.000000015 -0.000000052 11 6 0.000000071 -0.000000122 -0.000000534 12 6 0.000000030 -0.000000478 0.000000438 13 6 -0.000000012 0.000000032 -0.000000020 14 6 0.000000060 0.000000324 -0.000000898 15 6 0.000000058 -0.000000335 -0.000000513 16 6 0.000000088 -0.000000340 -0.000000228 17 6 -0.000000066 0.000000510 0.000000108 18 6 0.000000153 -0.000000330 -0.000000300 19 6 0.000000033 -0.000000347 -0.000000121 20 6 -0.000000028 0.000000595 0.000000061 21 6 -0.000000098 -0.000000733 0.000001235 22 6 0.000000106 -0.000000827 -0.000000573 23 6 -0.000000033 0.000000158 -0.000000068 24 6 0.000000126 -0.000000011 -0.000000336 25 6 -0.000000100 -0.000000066 0.000001492 26 6 0.000000089 -0.000000247 -0.000000436 27 6 -0.000000034 0.000000500 -0.000000219 28 6 -0.000000010 -0.000000006 -0.000000312 29 6 -0.000000090 0.000000772 -0.000000101 30 6 -0.000000017 0.000000527 -0.000000138 31 6 -0.000000078 0.000000813 -0.000000045 32 1 0.000000147 -0.000000462 -0.000000674 33 1 -0.000000013 -0.000000460 0.000000446 34 1 0.000000064 -0.000000829 0.000000288 35 1 0.000000020 0.000000646 -0.000000786 36 1 0.000000068 0.000000447 -0.000000928 37 1 0.000000134 0.000000211 -0.000001307 38 1 -0.000000113 0.000000440 0.000000550 39 1 -0.000000134 0.000000848 0.000000183 40 1 0.000000096 -0.000000669 -0.000000222 41 1 -0.000000124 0.000000953 0.000000143 42 1 -0.000000005 -0.000001052 0.000001065 43 1 0.000000180 -0.000001102 -0.000000676 44 1 -0.000000275 0.000000329 0.000001916 45 1 0.000000148 -0.000000642 -0.000000608 46 1 -0.000000081 0.000000687 -0.000000124 47 1 0.000000070 -0.000000181 -0.000000398 48 1 -0.000000150 0.000001174 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 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 42 74 76 106 DE= 2.91D-11 DEPred=-1.40D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00309 0.00326 0.00467 0.00572 Eigenvalues --- 0.00929 0.01031 0.01184 0.01534 0.01704 Eigenvalues --- 0.01859 0.01987 0.02031 0.02112 0.02125 Eigenvalues --- 0.02174 0.02192 0.02203 0.02214 0.02232 Eigenvalues --- 0.02235 0.02237 0.02262 0.02272 0.02296 Eigenvalues --- 0.02304 0.02317 0.02358 0.02427 0.02509 Eigenvalues --- 0.02567 0.02953 0.03059 0.03920 0.04889 Eigenvalues --- 0.05045 0.05098 0.05511 0.05607 0.05686 Eigenvalues --- 0.05871 0.05901 0.06540 0.06560 0.07275 Eigenvalues --- 0.08219 0.08376 0.08438 0.09448 0.12422 Eigenvalues --- 0.14434 0.15135 0.15414 0.15969 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16011 0.16022 Eigenvalues --- 0.16043 0.16079 0.16130 0.16866 0.17181 Eigenvalues --- 0.18015 0.19391 0.20654 0.22022 0.22237 Eigenvalues --- 0.22835 0.23157 0.23253 0.24108 0.24179 Eigenvalues --- 0.24476 0.24776 0.24881 0.25039 0.25189 Eigenvalues --- 0.25521 0.25827 0.26313 0.27091 0.27628 Eigenvalues --- 0.27982 0.28819 0.29606 0.30764 0.31845 Eigenvalues --- 0.32513 0.32775 0.34106 0.34569 0.34641 Eigenvalues --- 0.34789 0.34815 0.34993 0.35180 0.35279 Eigenvalues --- 0.35514 0.35552 0.35593 0.35663 0.35695 Eigenvalues --- 0.35760 0.35829 0.35996 0.36021 0.36200 Eigenvalues --- 0.36616 0.40595 0.42514 0.42645 0.42834 Eigenvalues --- 0.43280 0.44522 0.45254 0.46383 0.46824 Eigenvalues --- 0.47041 0.47253 0.47792 0.48159 0.48264 Eigenvalues --- 0.48999 0.49807 0.50421 0.51453 0.52380 Eigenvalues --- 0.52983 0.53567 0.55307 0.56722 0.61885 Eigenvalues --- 0.64016 0.66924 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.65201480D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39661899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000014 0.000004 NO Predicted change in Energy=-2.991604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759752 2.566668 2 9 0 -3.543445 -1.054997 1.754656 3 9 0 -7.013411 -1.082253 -1.381396 4 8 0 -0.862330 0.244466 -1.287219 5 7 0 -2.099015 2.037833 0.691468 6 7 0 1.536898 -1.035415 0.247054 7 7 0 -1.809540 2.731364 -0.433541 8 7 0 -3.459834 3.749823 0.707962 9 7 0 8.612161 1.017467 -1.643645 10 6 0 -1.548990 -0.227381 -0.153787 11 6 0 -0.892901 -1.582430 0.254272 12 6 0 -1.400878 0.801088 0.990608 13 6 0 -3.031319 -0.457731 -0.478489 14 6 0 -0.803455 -2.536954 -0.940203 15 6 0 0.470509 -1.411112 0.874472 16 6 0 -3.957856 -0.859275 0.478602 17 6 0 -3.517294 -0.278538 -1.772413 18 6 0 2.641096 -0.992007 1.073313 19 6 0 -5.295857 -1.076194 0.211082 20 6 0 -4.853220 -0.484091 -2.093816 21 6 0 -3.086804 2.660118 1.352008 22 6 0 2.395867 -1.350556 2.367409 23 6 0 -5.720542 -0.879301 -1.091539 24 6 0 3.935179 -0.570504 0.506056 25 6 0 -2.652969 3.745238 -0.378310 26 6 0 5.119443 -0.637688 1.247353 27 6 0 3.985943 -0.089319 -0.805783 28 6 0 6.322556 -0.229903 0.699558 29 6 0 5.185173 0.320098 -1.363199 30 6 0 6.361192 0.252959 -0.611896 31 6 0 7.606790 0.676047 -1.183736 32 1 0 -1.543586 -2.021499 1.015027 33 1 0 -0.341141 1.025303 1.121030 34 1 0 -1.805781 0.414231 1.924117 35 1 0 -0.140029 -2.123300 -1.698980 36 1 0 -1.788617 -2.697640 -1.382186 37 1 0 -0.408855 -3.503388 -0.619104 38 1 0 -1.035535 1.201901 -1.363749 39 1 0 -2.814126 0.022672 -2.538480 40 1 0 -5.978578 -1.386698 0.991366 41 1 0 -5.223750 -0.343263 -3.101747 42 1 0 -3.491569 2.291204 2.283615 43 1 0 3.081604 -1.391263 3.199720 44 1 0 -2.680961 4.504520 -1.146588 45 1 0 5.108612 -1.019465 2.261913 46 1 0 3.068339 -0.041223 -1.378695 47 1 0 7.236048 -0.286154 1.280138 48 1 0 5.216717 0.693781 -2.380187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629871 4.257932 6.293238 0.000000 5 N 5.098637 3.575241 6.179239 2.942916 0.000000 6 N 2.557510 5.299351 8.704126 3.122240 4.781445 7 N 5.972420 4.704376 6.520918 2.794751 1.352932 8 N 7.172583 4.918217 6.351558 4.797426 2.187009 9 N 9.349649 12.790711 15.768198 9.512651 11.010140 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390540 3.840854 12 C 3.691039 2.935883 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118981 6.393306 2.803602 5.026878 15 C 1.748576 4.124726 7.823435 3.031551 4.304784 16 C 5.218959 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749142 3.667124 18 C 2.536730 6.222278 9.962090 4.401700 5.638651 19 C 6.514868 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105140 2.351971 4.136254 4.658707 21 C 5.970969 3.764667 6.074132 4.212977 1.341372 22 C 1.717605 5.978147 10.132128 5.149393 5.873153 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597601 11.121869 5.186145 6.576420 25 C 7.105473 5.327733 6.582120 4.035828 2.089622 26 C 4.709789 8.687757 12.422322 6.556207 7.718391 27 C 4.970123 8.011246 11.059070 4.883537 6.617646 28 C 6.082373 9.956505 13.524233 7.469598 8.721557 29 C 6.287465 9.370202 12.278940 6.048453 7.760906 30 C 6.764310 10.267090 13.463094 7.255025 8.744120 31 C 8.194883 11.660119 14.726878 8.480740 9.978652 32 H 2.772961 2.341070 6.045164 3.301370 4.109911 33 H 3.318814 3.870902 7.431226 2.584765 2.073611 34 H 3.408570 2.281846 6.347069 3.351357 2.059489 35 H 4.370557 4.965089 6.959024 2.509499 5.183329 36 H 4.781763 3.951895 5.468816 3.085938 5.178909 37 H 3.809001 4.631955 7.075531 3.833853 5.939644 38 H 5.231719 4.594306 6.399427 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873606 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460959 42 H 5.864611 3.388148 6.100482 4.883942 2.130337 43 H 2.453821 6.789150 11.090150 6.193774 6.699913 44 H 8.045497 6.330034 7.073704 4.634141 3.130760 45 H 4.441693 8.666986 12.657846 7.060170 7.985189 46 H 4.893054 7.386563 10.135355 3.942099 5.942188 47 H 6.784520 10.817290 14.517735 8.512145 9.637990 48 H 7.108813 9.843555 12.398705 6.192840 8.047451 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933849 2.250279 0.000000 9 N 7.605814 10.630788 12.598764 0.000000 10 C 3.215011 2.983340 4.495785 10.344965 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543465 2.433346 3.607524 10.356016 1.545744 13 C 4.661410 3.415420 4.392585 11.794254 1.534859 14 C 3.023482 5.387401 7.021137 10.088734 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556738 16 C 5.502450 4.282518 4.641597 12.885318 2.569405 17 C 5.495086 3.710594 4.731094 12.199175 2.548880 18 C 1.379797 5.995186 7.735617 6.861010 4.432522 19 C 6.832971 5.202638 5.187322 14.186486 3.859096 20 C 6.827681 4.728599 5.264742 13.556319 3.840253 21 C 6.021337 2.196512 1.319623 12.187617 3.601380 22 C 2.309339 6.495602 7.940835 7.767779 4.814546 23 C 7.381507 5.363376 5.456904 14.468204 4.325069 24 C 2.456619 6.692307 8.566925 5.386745 5.534369 25 C 6.387543 1.319986 1.353158 11.659544 4.129271 26 C 3.740777 7.885856 9.651175 4.826643 6.826386 27 C 2.828672 6.456194 8.512932 4.829998 5.574912 28 C 4.874027 8.728345 10.560939 3.505541 7.917667 29 C 4.211917 7.456842 9.528319 3.508449 6.863772 30 C 5.066707 8.540209 10.508217 2.591493 7.937983 31 C 6.466827 9.667181 11.640308 1.157089 9.257715 32 H 3.324383 4.975820 6.088879 10.929000 2.141265 33 H 2.921887 2.735605 4.161716 9.370437 2.157146 34 H 4.010925 3.305702 3.916771 11.028433 2.189815 35 H 2.789736 5.287378 7.162964 9.298833 2.822641 36 H 4.059121 5.511302 6.980792 11.047468 2.769217 37 H 3.259919 6.392846 7.979890 10.142314 3.499807 38 H 3.770635 1.950289 4.081803 9.653517 1.941776 39 H 5.273533 3.574489 4.984775 11.504363 2.711061 40 H 7.560409 6.030728 5.727848 15.020418 4.719814 41 H 7.576272 5.313143 5.863330 13.978915 4.712511 42 H 6.363918 3.225817 2.147385 12.788513 4.007220 43 H 3.351265 7.356625 8.685046 7.736099 5.834641 44 H 7.100948 2.100451 2.148387 11.829675 4.965672 45 H 4.100860 8.318354 9.928702 5.628261 7.126476 46 H 2.444748 5.689839 7.832191 5.650219 4.780668 47 H 5.840289 9.688384 11.446327 3.484483 8.901489 48 H 4.840824 7.570302 9.703534 3.489456 7.181935 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422622 5.905068 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814055 20 C 4.733285 4.804583 2.435015 4.684620 6.165402 21 C 4.900760 2.535537 3.615906 6.121884 5.427469 22 C 3.916007 4.576071 6.192788 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191192 6.517449 24 C 4.939407 5.530783 7.036629 5.330407 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166606 6.682109 8.333417 6.593430 4.727559 27 C 5.211162 5.747842 7.034545 5.380271 4.114446 28 C 7.354620 7.797377 9.430519 7.667550 5.972630 29 C 6.571059 7.010552 8.300511 6.648709 5.498393 30 C 7.532646 7.944696 9.420305 7.695684 6.299093 31 C 8.911415 9.267227 10.721576 9.006380 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834568 4.233022 3.100827 35 H 2.162070 4.168413 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755748 39 H 3.750589 3.880420 2.126387 3.626151 4.949020 40 H 5.142541 5.073632 3.421957 5.642336 6.450192 41 H 5.617353 5.715878 3.420722 5.387353 7.026749 42 H 5.086880 2.874596 3.923989 6.397661 5.602757 43 H 4.950646 5.457034 7.195035 5.791825 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353401 6.877797 8.607196 6.892666 4.856993 46 H 4.553386 5.128059 6.179780 4.627281 3.701632 47 H 8.295333 8.709904 10.418304 8.638844 6.870416 48 H 7.031994 7.427405 8.542396 6.982382 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821507 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729302 4.310803 6.798862 4.487945 4.987983 22 C 6.646709 7.297454 1.365057 7.992974 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798463 1.474481 9.249581 9.165301 25 C 4.861952 4.345268 7.250919 5.529778 5.066684 26 C 9.112488 9.156484 2.509589 10.475906 10.518602 27 C 8.083713 7.567611 2.480818 9.389342 8.941234 28 C 10.302029 10.145721 3.778048 11.659432 11.522392 29 C 9.400965 8.732626 3.759061 10.690182 10.097022 30 C 10.435948 9.960611 4.269541 11.761408 11.335888 31 C 11.783956 11.180475 5.703927 13.095578 12.546952 32 H 2.732620 3.834483 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600771 5.458343 5.742157 34 H 2.888383 4.132014 4.740896 4.163710 5.122270 35 H 4.573338 3.848956 4.086574 5.597082 5.005703 36 H 3.398193 2.998776 5.344250 4.179513 3.846818 37 H 4.559791 4.625168 4.298082 5.519354 5.571652 38 H 4.022769 2.918533 4.926471 5.081353 4.236777 39 H 3.344956 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660739 4.801624 7.060729 4.346287 5.358941 43 H 7.565810 8.337009 2.207954 8.900173 9.581540 44 H 5.748218 4.895790 7.966433 6.310730 5.522879 45 H 9.241574 9.551493 2.739007 10.604815 10.885636 46 H 7.313425 6.601659 2.664370 8.576616 7.966092 47 H 11.237189 11.178216 4.653450 12.602210 12.552814 48 H 9.734344 8.808958 4.626268 10.970948 10.142633 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043311 8.835299 0.000000 24 C 7.775654 2.538227 9.791865 0.000000 25 C 2.087990 7.680940 5.595093 7.925366 0.000000 26 C 8.844714 3.029946 11.092073 1.398755 9.069907 27 C 7.889183 3.766724 9.742771 1.398227 7.678653 28 C 9.864784 4.410950 12.192866 2.419302 9.875404 29 C 9.015190 4.948612 10.974835 2.418631 8.610346 30 C 9.945650 5.212612 12.144150 2.795255 9.669833 31 C 11.167788 6.623554 13.418099 4.229659 10.739241 32 H 4.940912 4.218814 4.815517 5.690457 6.035509 33 H 3.203847 3.832672 6.120535 4.605616 3.871772 34 H 2.648081 4.578737 5.108107 5.994933 4.136968 35 H 6.393207 4.854217 5.749665 4.886786 6.519109 36 H 6.153590 5.777889 4.341759 6.391557 6.577655 37 H 7.003249 4.628219 5.943320 5.360823 7.591878 38 H 3.702626 5.675483 5.133692 5.598714 3.171079 39 H 4.708118 7.286805 3.369636 7.427932 4.306949 40 H 4.986897 8.486821 2.159289 9.959130 6.266774 41 H 5.781243 9.433180 2.138943 9.846515 5.544535 42 H 1.080659 6.923246 5.139269 8.155101 3.146953 43 H 7.607692 1.079181 9.805855 2.942458 8.489480 44 H 3.132015 8.509070 6.182849 8.500613 1.080530 45 H 9.029512 2.734910 11.337366 2.159060 9.482368 46 H 7.255327 4.024906 8.833418 2.140990 6.933356 47 H 10.735314 5.073703 13.185216 3.402322 10.807185 48 H 9.313658 5.888648 11.124695 3.401640 8.674725 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133870 8.073756 7.511008 8.384840 33 H 5.709594 4.866070 6.793970 6.099906 6.965688 34 H 7.037277 6.422615 8.245260 7.725850 8.553176 35 H 6.208862 4.685993 7.148633 5.868622 7.006728 36 H 7.673276 6.362477 8.730092 7.598740 8.701653 37 H 6.500613 5.568210 7.600426 6.816588 7.742333 38 H 6.934385 5.214769 7.774883 6.282897 7.495155 39 H 8.815334 7.018241 9.696785 8.090645 9.378230 40 H 11.126213 10.208066 12.358852 11.536311 12.551050 41 H 11.224215 9.494966 12.156478 10.573944 11.864473 42 H 9.154331 8.433531 10.255841 9.616152 10.469734 43 H 2.921027 4.307777 4.254802 5.307918 5.290329 44 H 9.644665 8.103525 10.338585 8.912484 10.006108 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282724 3.277211 0.000000 34 H 9.915835 2.613038 1.778631 0.000000 35 H 8.253183 3.057151 4.231620 4.726587 0.000000 36 H 9.984729 2.502766 4.713977 4.540448 1.774279 37 H 9.057430 2.480725 4.851978 4.875152 1.772862 38 H 8.660180 4.038193 2.586020 3.467530 3.459953 39 H 10.528899 4.291890 4.529121 4.591823 3.529978 40 H 13.912160 4.480255 6.133129 4.639569 6.470641 41 H 13.013090 5.771301 6.598841 6.124999 5.566014 42 H 11.739030 4.899322 3.588775 2.548361 6.825081 43 H 6.630668 5.153878 4.677170 5.364094 5.908642 44 H 10.977086 6.968151 4.766740 5.188992 7.119654 45 H 4.581282 6.841822 5.931483 7.069542 6.667485 46 H 4.598915 5.560688 4.360121 5.905341 3.838131 47 H 2.670946 8.953417 7.691491 9.091751 8.164360 48 H 2.672875 8.037532 6.577097 8.241399 6.090543 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128703 4.680003 2.435972 0.000000 40 H 4.990801 6.172180 6.056492 4.945695 0.000000 41 H 4.505566 6.271612 4.790544 2.501493 4.290932 42 H 6.420802 7.176782 4.530116 5.371942 4.624077 43 H 6.813188 5.588182 6.670876 8.347800 9.325435 44 H 7.261054 8.340701 3.696198 4.694898 7.081779 45 H 7.979191 6.701684 7.471976 9.321994 11.165793 46 H 5.535935 4.965324 4.288049 5.996047 9.448503 47 H 9.713280 8.508952 8.810423 10.755613 13.263519 48 H 7.846811 7.236345 6.354682 8.060389 11.875622 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477867 7.589889 0.000000 44 H 5.812868 4.161989 9.319754 0.000000 45 H 11.661209 9.215428 2.264173 10.139513 0.000000 46 H 8.474602 7.866710 4.773329 7.332947 4.286454 47 H 13.207981 11.078426 4.708022 11.277706 2.455120 48 H 10.516628 10.006850 6.327833 8.855327 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995600498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3452 3148. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 -0.000001051 -0.000000576 2 9 0.000000126 -0.000000851 -0.000000244 3 9 0.000000020 0.000000218 -0.000000061 4 8 -0.000000057 0.000000416 0.000000175 5 7 -0.000000045 -0.000000492 0.000000920 6 7 0.000000135 -0.000000028 -0.000000248 7 7 -0.000000112 0.000000021 0.000001116 8 7 -0.000000014 -0.000000460 0.000001637 9 7 -0.000000191 0.000001011 0.000000083 10 6 0.000000039 -0.000000026 0.000000030 11 6 0.000000051 -0.000000121 -0.000000536 12 6 0.000000025 -0.000000473 0.000000414 13 6 0.000000033 0.000000039 0.000000044 14 6 0.000000090 0.000000299 -0.000000916 15 6 0.000000284 -0.000000258 -0.000000637 16 6 -0.000000004 -0.000000407 -0.000000021 17 6 -0.000000110 0.000000529 0.000000007 18 6 0.000000004 -0.000000244 -0.000000714 19 6 0.000000058 -0.000000326 -0.000000187 20 6 -0.000000121 0.000000577 0.000000074 21 6 -0.000000108 -0.000000480 0.000001134 22 6 0.000000213 -0.000000795 -0.000000686 23 6 -0.000000016 0.000000148 -0.000000028 24 6 -0.000000033 -0.000000028 -0.000000374 25 6 -0.000000381 0.000000055 0.000001734 26 6 -0.000000027 -0.000000222 -0.000000454 27 6 -0.000000057 0.000000418 -0.000000125 28 6 0.000000041 0.000000023 -0.000000193 29 6 -0.000000227 0.000000696 -0.000000122 30 6 -0.000000117 0.000000520 -0.000000150 31 6 0.000000176 0.000000891 -0.000000163 32 1 0.000000109 -0.000000466 -0.000000663 33 1 0.000000022 -0.000000455 0.000000451 34 1 0.000000045 -0.000000842 0.000000278 35 1 0.000000024 0.000000653 -0.000000777 36 1 0.000000047 0.000000442 -0.000000936 37 1 0.000000128 0.000000223 -0.000001309 38 1 -0.000000142 0.000000522 0.000000540 39 1 -0.000000097 0.000000866 0.000000149 40 1 0.000000119 -0.000000664 -0.000000244 41 1 -0.000000120 0.000000966 0.000000132 42 1 -0.000000000 -0.000001064 0.000001096 43 1 0.000000241 -0.000001116 -0.000000577 44 1 -0.000000256 0.000000294 0.000001908 45 1 0.000000150 -0.000000584 -0.000000531 46 1 -0.000000003 0.000000613 -0.000000116 47 1 0.000000102 -0.000000101 -0.000000358 48 1 -0.000000113 0.000001116 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000089 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 42 74 76 107 DE= 4.55D-12 DEPred=-2.99D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00322 0.00336 0.00443 0.00578 Eigenvalues --- 0.00939 0.01049 0.01167 0.01540 0.01730 Eigenvalues --- 0.01860 0.01984 0.02031 0.02115 0.02125 Eigenvalues --- 0.02174 0.02192 0.02204 0.02214 0.02232 Eigenvalues --- 0.02235 0.02238 0.02263 0.02272 0.02298 Eigenvalues --- 0.02304 0.02317 0.02359 0.02453 0.02516 Eigenvalues --- 0.02574 0.02970 0.03095 0.03922 0.04851 Eigenvalues --- 0.04929 0.05191 0.05518 0.05604 0.05695 Eigenvalues --- 0.05903 0.06048 0.06575 0.06595 0.07263 Eigenvalues --- 0.07691 0.08468 0.08551 0.09460 0.12488 Eigenvalues --- 0.14445 0.15130 0.15361 0.15981 0.15996 Eigenvalues --- 0.16002 0.16003 0.16010 0.16011 0.16027 Eigenvalues --- 0.16046 0.16102 0.16129 0.16872 0.17306 Eigenvalues --- 0.18056 0.19346 0.20657 0.22033 0.22253 Eigenvalues --- 0.22867 0.23172 0.23256 0.24087 0.24205 Eigenvalues --- 0.24486 0.24785 0.24883 0.25035 0.25238 Eigenvalues --- 0.25516 0.25826 0.26336 0.27127 0.27639 Eigenvalues --- 0.28189 0.28779 0.29607 0.30259 0.31837 Eigenvalues --- 0.32583 0.32822 0.34232 0.34572 0.34654 Eigenvalues --- 0.34793 0.34832 0.35006 0.35175 0.35365 Eigenvalues --- 0.35518 0.35557 0.35594 0.35658 0.35704 Eigenvalues --- 0.35776 0.35835 0.35944 0.36023 0.36222 Eigenvalues --- 0.36697 0.40647 0.42607 0.42659 0.42904 Eigenvalues --- 0.43282 0.44586 0.45336 0.46348 0.46682 Eigenvalues --- 0.46987 0.47157 0.47809 0.48129 0.48304 Eigenvalues --- 0.49205 0.49787 0.50695 0.51432 0.52480 Eigenvalues --- 0.53014 0.53710 0.55315 0.56747 0.61850 Eigenvalues --- 0.63953 0.67044 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.87786330D-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: 0.06622 0.93378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.918595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759758 2.566664 2 9 0 -3.543443 -1.055000 1.754654 3 9 0 -7.013412 -1.082250 -1.381394 4 8 0 -0.862330 0.244468 -1.287220 5 7 0 -2.099014 2.037832 0.691471 6 7 0 1.536898 -1.035415 0.247052 7 7 0 -1.809541 2.731364 -0.433538 8 7 0 -3.459830 3.749824 0.707970 9 7 0 8.612161 1.017466 -1.643644 10 6 0 -1.548991 -0.227381 -0.153788 11 6 0 -0.892901 -1.582431 0.254268 12 6 0 -1.400878 0.801086 0.990609 13 6 0 -3.031320 -0.457730 -0.478489 14 6 0 -0.803455 -2.536953 -0.940208 15 6 0 0.470509 -1.411114 0.874468 16 6 0 -3.957856 -0.859276 0.478602 17 6 0 -3.517296 -0.278534 -1.772413 18 6 0 2.641096 -0.992008 1.073311 19 6 0 -5.295857 -1.076194 0.211082 20 6 0 -4.853221 -0.484086 -2.093815 21 6 0 -3.086801 2.660117 1.352014 22 6 0 2.395866 -1.350560 2.367407 23 6 0 -5.720544 -0.879298 -1.091538 24 6 0 3.935179 -0.570504 0.506056 25 6 0 -2.652969 3.745239 -0.378303 26 6 0 5.119439 -0.637667 1.247361 27 6 0 3.985947 -0.089339 -0.805790 28 6 0 6.322552 -0.229882 0.699567 29 6 0 5.185177 0.320078 -1.363207 30 6 0 6.361192 0.252958 -0.611896 31 6 0 7.606790 0.676046 -1.183735 32 1 0 -1.543586 -2.021501 1.015023 33 1 0 -0.341140 1.025301 1.121030 34 1 0 -1.805780 0.414228 1.924117 35 1 0 -0.140029 -2.123297 -1.698984 36 1 0 -1.788617 -2.697638 -1.382192 37 1 0 -0.408855 -3.503387 -0.619111 38 1 0 -1.035536 1.201903 -1.363749 39 1 0 -2.814128 0.022677 -2.538479 40 1 0 -5.978578 -1.386700 0.991366 41 1 0 -5.223753 -0.343257 -3.101746 42 1 0 -3.491564 2.291202 2.283622 43 1 0 3.081603 -1.391271 3.199717 44 1 0 -2.680961 4.504522 -1.146581 45 1 0 5.108605 -1.019426 2.261927 46 1 0 3.068346 -0.041259 -1.378708 47 1 0 7.236042 -0.286117 1.280153 48 1 0 5.216724 0.693744 -2.380200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629871 4.257932 6.293238 0.000000 5 N 5.098637 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299350 8.704127 3.122241 4.781444 7 N 5.972420 4.704376 6.520916 2.794751 1.352932 8 N 7.172582 4.918218 6.351560 4.797427 2.187009 9 N 9.349650 12.790711 15.768200 9.512653 11.010140 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691038 2.935883 6.377609 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118981 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031552 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749142 3.667124 18 C 2.536730 6.222276 9.962090 4.401701 5.638650 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658707 21 C 5.970968 3.764669 6.074134 4.212978 1.341372 22 C 1.717605 5.978145 10.132128 5.149394 5.873151 23 C 7.476086 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597600 11.121870 5.186146 6.576418 25 C 7.105473 5.327734 6.582120 4.035829 2.089622 26 C 4.709789 8.687752 12.422321 6.556205 7.718379 27 C 4.970123 8.011248 11.059072 4.883543 6.617657 28 C 6.082373 9.956500 13.524233 7.469596 8.721546 29 C 6.287466 9.370204 12.278943 6.048458 7.760916 30 C 6.764311 10.267089 13.463096 7.255027 8.744119 31 C 8.194884 11.660119 14.726880 8.480742 9.978652 32 H 2.772960 2.341070 6.045163 3.301370 4.109911 33 H 3.318815 3.870902 7.431226 2.584765 2.073611 34 H 3.408568 2.281847 6.347068 3.351357 2.059488 35 H 4.370557 4.965089 6.959025 2.509498 5.183329 36 H 4.781763 3.951895 5.468817 3.085938 5.178909 37 H 3.809001 4.631955 7.075532 3.833853 5.939644 38 H 5.231720 4.594306 6.399427 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329024 3.873605 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460959 42 H 5.864609 3.388151 6.100486 4.883943 2.130337 43 H 2.453821 6.789147 11.090148 6.193775 6.699913 44 H 8.045498 6.330034 7.073704 4.634141 3.130760 45 H 4.441693 8.666979 12.657844 7.060165 7.985169 46 H 4.893054 7.386568 10.135359 3.942109 5.942211 47 H 6.784520 10.817284 14.517733 8.512141 9.637974 48 H 7.108814 9.843559 12.398709 6.192847 8.047469 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933848 2.250279 0.000000 9 N 7.605814 10.630790 12.598764 0.000000 10 C 3.215011 2.983340 4.495786 10.344966 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543464 2.433346 3.607524 10.356015 1.545744 13 C 4.661410 3.415419 4.392586 11.794255 1.534859 14 C 3.023483 5.387400 7.021138 10.088733 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556739 16 C 5.502450 4.282517 4.641599 12.885318 2.569405 17 C 5.495087 3.710593 4.731096 12.199177 2.548880 18 C 1.379797 5.995186 7.735615 6.861010 4.432522 19 C 6.832971 5.202637 5.187324 14.186486 3.859096 20 C 6.827682 4.728597 5.264744 13.556321 3.840253 21 C 6.021336 2.196512 1.319623 12.187616 3.601381 22 C 2.309339 6.495602 7.940833 7.767780 4.814546 23 C 7.381507 5.363374 5.456906 14.468205 4.325069 24 C 2.456619 6.692307 8.566922 5.386745 5.534369 25 C 6.387543 1.319986 1.353158 11.659545 4.129272 26 C 3.740778 7.885845 9.651159 4.826643 6.826383 27 C 2.828671 6.456207 8.512945 4.829998 5.574916 28 C 4.874027 8.728336 10.560925 3.505541 7.917664 29 C 4.211916 7.456854 9.528331 3.508449 6.863776 30 C 5.066707 8.540210 10.508216 2.591493 7.937983 31 C 6.466827 9.667183 11.640307 1.157089 9.257715 32 H 3.324383 4.975820 6.088880 10.929000 2.141265 33 H 2.921885 2.735605 4.161716 9.370437 2.157146 34 H 4.010923 3.305702 3.916771 11.028432 2.189815 35 H 2.789736 5.287378 7.162965 9.298833 2.822641 36 H 4.059121 5.511301 6.980794 11.047468 2.769217 37 H 3.259920 6.392846 7.979891 10.142313 3.499807 38 H 3.770635 1.950289 4.081803 9.653519 1.941776 39 H 5.273535 3.574488 4.984776 11.504365 2.711061 40 H 7.560408 6.030727 5.727851 15.020418 4.719814 41 H 7.576274 5.313141 5.863332 13.978918 4.712511 42 H 6.363916 3.225817 2.147385 12.788510 4.007221 43 H 3.351265 7.356626 8.685045 7.736100 5.834641 44 H 7.100948 2.100451 2.148387 11.829677 4.965672 45 H 4.100862 8.318335 9.928676 5.628261 7.126471 46 H 2.444745 5.689865 7.832217 5.650219 4.780676 47 H 5.840290 9.688369 11.446305 3.484483 8.901484 48 H 4.840823 7.570323 9.703557 3.489456 7.181941 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844199 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422620 5.905068 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733286 4.804583 2.435015 4.684621 6.165402 21 C 4.900760 2.535537 3.615908 6.121885 5.427469 22 C 3.916007 4.576070 6.192787 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191193 6.517449 24 C 4.939407 5.530782 7.036629 5.330408 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166607 6.682100 8.333415 6.593437 4.727560 27 C 5.211161 5.747850 7.034548 5.380264 4.114446 28 C 7.354621 7.797369 9.430517 7.667556 5.972630 29 C 6.571058 7.010559 8.300514 6.648704 5.498392 30 C 7.532646 7.944696 9.420306 7.695684 6.299093 31 C 8.911415 9.267226 10.721577 9.006380 7.714853 32 H 1.093124 2.826297 2.624749 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834568 4.233022 3.100826 35 H 2.162070 4.168413 3.552926 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755748 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142541 5.073632 3.421957 5.642336 6.450192 41 H 5.617353 5.715878 3.420722 5.387354 7.026750 42 H 5.086881 2.874596 3.923992 6.397663 5.602756 43 H 4.950646 5.457034 7.195035 5.791825 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000797 45 H 6.353404 6.877781 8.607192 6.892677 4.856995 46 H 4.553384 5.128076 6.179787 4.627268 3.701630 47 H 8.295335 8.709892 10.418300 8.638852 6.870417 48 H 7.031992 7.427417 8.542401 6.982372 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821508 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729305 4.310805 6.798859 4.487947 4.987985 22 C 6.646708 7.297454 1.365057 7.992973 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798464 1.474481 9.249581 9.165303 25 C 4.861952 4.345268 7.250918 5.529778 5.066684 26 C 9.112485 9.156484 2.509589 10.475904 10.518602 27 C 8.083716 7.567615 2.480818 9.389345 8.941237 28 C 10.302027 10.145721 3.778048 11.659429 11.522392 29 C 9.400967 8.732630 3.759061 10.690184 10.097025 30 C 10.435948 9.960613 4.269541 11.761409 11.335890 31 C 11.783956 11.180477 5.703927 13.095578 12.546954 32 H 2.732620 3.834483 4.309851 3.952147 4.793975 33 H 4.128557 4.489985 3.600769 5.458343 5.742157 34 H 2.888383 4.132014 4.740893 4.163710 5.122269 35 H 4.573339 3.848957 4.086575 5.597083 5.005705 36 H 3.398194 2.998777 5.344251 4.179514 3.846819 37 H 4.559792 4.625169 4.298083 5.519355 5.571653 38 H 4.022769 2.918532 4.926472 5.081353 4.236777 39 H 3.344956 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660743 4.801627 7.060725 4.346291 5.358945 43 H 7.565809 8.337009 2.207954 8.900171 9.581540 44 H 5.748218 4.895789 7.966433 6.310730 5.522878 45 H 9.241569 9.551491 2.739007 10.604811 10.885635 46 H 7.313430 6.601665 2.664370 8.576620 7.966097 47 H 11.237185 11.178214 4.653450 12.602207 12.552814 48 H 9.734348 8.808963 4.626269 10.970952 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043313 8.835298 0.000000 24 C 7.775651 2.538227 9.791866 0.000000 25 C 2.087990 7.680939 5.595092 7.925365 0.000000 26 C 8.844699 3.029945 11.092071 1.398755 9.069894 27 C 7.889194 3.766725 9.742774 1.398227 7.678667 28 C 9.864771 4.410950 12.192865 2.419302 9.875392 29 C 9.015200 4.948613 10.974837 2.418631 8.610360 30 C 9.945649 5.212613 12.144151 2.795255 9.669834 31 C 11.167786 6.623554 13.418101 4.229659 10.739242 32 H 4.940912 4.218814 4.815517 5.690457 6.035509 33 H 3.203847 3.832671 6.120535 4.605614 3.871772 34 H 2.648081 4.578735 5.108107 5.994931 4.136968 35 H 6.393208 4.854217 5.749667 4.886787 6.519109 36 H 6.153592 5.777889 4.341761 6.391558 6.577656 37 H 7.003250 4.628219 5.943321 5.360824 7.591878 38 H 3.702626 5.675484 5.133692 5.598715 3.171080 39 H 4.708119 7.286806 3.369636 7.427933 4.306948 40 H 4.986899 8.486819 2.159289 9.959130 6.266775 41 H 5.781245 9.433180 2.138943 9.846517 5.544535 42 H 1.080659 6.923242 5.139273 8.155097 3.146953 43 H 7.607690 1.079181 9.805854 2.942458 8.489480 44 H 3.132015 8.509070 6.182848 8.500612 1.080530 45 H 9.029487 2.734909 11.337364 2.159061 9.482345 46 H 7.255350 4.024907 8.833423 2.140990 6.933384 47 H 10.735294 5.073703 13.185214 3.402322 10.807166 48 H 9.313676 5.888649 11.124699 3.401640 8.674749 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073756 7.511007 8.384840 33 H 5.709583 4.866080 6.793961 6.099914 6.965687 34 H 7.037267 6.422621 8.245252 7.725855 8.553175 35 H 6.208869 4.685985 7.148638 5.868616 7.006728 36 H 7.673282 6.362472 8.730097 7.598735 8.701653 37 H 6.500623 5.568201 7.600434 6.816580 7.742333 38 H 6.934380 5.214778 7.774879 6.282905 7.495157 39 H 8.815334 7.018245 9.696785 8.090649 9.378233 40 H 11.126210 10.208068 12.358850 11.536313 12.551050 41 H 11.224216 9.494970 12.156479 10.573947 11.864475 42 H 9.154315 8.433541 10.255826 9.616160 10.469731 43 H 2.921026 4.307779 4.254801 5.307920 5.290330 44 H 9.644652 8.103540 10.338573 8.912499 10.006109 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282724 3.277211 0.000000 34 H 9.915834 2.613039 1.778631 0.000000 35 H 8.253182 3.057151 4.231619 4.726587 0.000000 36 H 9.984728 2.502766 4.713977 4.540449 1.774279 37 H 9.057430 2.480725 4.851978 4.875153 1.772862 38 H 8.660182 4.038193 2.586021 3.467530 3.459953 39 H 10.528901 4.291889 4.529121 4.591823 3.529980 40 H 13.912160 4.480255 6.133129 4.639570 6.470642 41 H 13.013093 5.771301 6.598841 6.124999 5.566016 42 H 11.739028 4.899323 3.588774 2.548361 6.825082 43 H 6.630669 5.153877 4.677170 5.364093 5.908642 44 H 10.977088 6.968151 4.766740 5.188992 7.119655 45 H 4.581282 6.841825 5.931464 7.069525 6.667496 46 H 4.598915 5.560686 4.360141 5.905355 3.838116 47 H 2.670947 8.953419 7.691476 9.091738 8.164368 48 H 2.672875 8.037530 6.577111 8.241409 6.090532 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804890 0.000000 39 H 3.128703 4.680004 2.435971 0.000000 40 H 4.990802 6.172180 6.056492 4.945695 0.000000 41 H 4.505567 6.271614 4.790544 2.501493 4.290932 42 H 6.420805 7.176783 4.530117 5.371944 4.624081 43 H 6.813187 5.588182 6.670878 8.347801 9.325433 44 H 7.261054 8.340702 3.696198 4.694897 7.081779 45 H 7.979202 6.701702 7.471967 9.321994 11.165788 46 H 5.535923 4.965304 4.288068 5.996053 9.448507 47 H 9.713288 8.508964 8.810416 10.755613 13.263515 48 H 7.846801 7.236331 6.354696 8.060395 11.875626 41 42 43 44 45 41 H 0.000000 42 H 6.240435 0.000000 43 H 10.477867 7.589885 0.000000 44 H 5.812867 4.161989 9.319755 0.000000 45 H 11.661209 9.215402 2.264168 10.139490 0.000000 46 H 8.474607 7.866731 4.773331 7.332977 4.286454 47 H 13.207981 11.078405 4.708020 11.277686 2.455119 48 H 10.516632 10.006867 6.327836 8.855354 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748962 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995108435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1645 984. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000000982 -0.000000658 2 9 0.000000112 -0.000000836 -0.000000257 3 9 -0.000000014 0.000000205 -0.000000073 4 8 -0.000000055 0.000000428 0.000000165 5 7 -0.000000060 -0.000000416 0.000000902 6 7 0.000000093 -0.000000046 -0.000000392 7 7 -0.000000086 0.000000072 0.000001230 8 7 -0.000000166 -0.000000443 0.000001618 9 7 -0.000000118 0.000001034 0.000000039 10 6 -0.000000003 -0.000000024 0.000000051 11 6 0.000000075 -0.000000136 -0.000000538 12 6 0.000000004 -0.000000439 0.000000420 13 6 -0.000000003 0.000000042 0.000000013 14 6 0.000000085 0.000000307 -0.000000916 15 6 0.000000154 -0.000000300 -0.000000532 16 6 0.000000033 -0.000000393 -0.000000053 17 6 -0.000000073 0.000000525 0.000000067 18 6 0.000000061 -0.000000290 -0.000000563 19 6 0.000000080 -0.000000325 -0.000000150 20 6 -0.000000110 0.000000574 0.000000062 21 6 -0.000000037 -0.000000644 0.000001155 22 6 0.000000173 -0.000000805 -0.000000613 23 6 0.000000002 0.000000151 -0.000000033 24 6 0.000000002 -0.000000026 -0.000000370 25 6 -0.000000265 0.000000026 0.000001656 26 6 0.000000086 -0.000000291 -0.000000444 27 6 -0.000000033 0.000000534 -0.000000183 28 6 0.000000077 -0.000000008 -0.000000388 29 6 -0.000000068 0.000000800 -0.000000027 30 6 -0.000000037 0.000000537 -0.000000164 31 6 -0.000000140 0.000000789 -0.000000010 32 1 0.000000126 -0.000000464 -0.000000681 33 1 0.000000007 -0.000000455 0.000000453 34 1 0.000000057 -0.000000840 0.000000266 35 1 0.000000021 0.000000649 -0.000000782 36 1 0.000000056 0.000000446 -0.000000931 37 1 0.000000128 0.000000225 -0.000001307 38 1 -0.000000128 0.000000509 0.000000542 39 1 -0.000000109 0.000000854 0.000000155 40 1 0.000000112 -0.000000664 -0.000000242 41 1 -0.000000126 0.000000957 0.000000127 42 1 -0.000000023 -0.000001059 0.000001078 43 1 0.000000226 -0.000001104 -0.000000609 44 1 -0.000000259 0.000000316 0.000001904 45 1 0.000000150 -0.000000685 -0.000000582 46 1 -0.000000056 0.000000711 -0.000000092 47 1 0.000000070 -0.000000208 -0.000000406 48 1 -0.000000155 0.000001196 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000526 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 0.000000059 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 42 74 76 108 DE= 5.46D-12 DEPred=-2.92D-11 R=-1.87D-01 Trust test=-1.87D-01 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00153 0.00318 0.00321 0.00428 0.00553 Eigenvalues --- 0.00913 0.01047 0.01129 0.01530 0.01693 Eigenvalues --- 0.01859 0.01938 0.02029 0.02108 0.02125 Eigenvalues --- 0.02173 0.02187 0.02201 0.02214 0.02229 Eigenvalues --- 0.02235 0.02237 0.02262 0.02272 0.02296 Eigenvalues --- 0.02304 0.02317 0.02358 0.02414 0.02507 Eigenvalues --- 0.02566 0.02972 0.03053 0.03922 0.04857 Eigenvalues --- 0.04932 0.05133 0.05511 0.05599 0.05672 Eigenvalues --- 0.05843 0.06018 0.06520 0.06585 0.07271 Eigenvalues --- 0.08295 0.08416 0.09444 0.09964 0.12309 Eigenvalues --- 0.14208 0.15008 0.15243 0.15962 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16011 0.16018 Eigenvalues --- 0.16028 0.16056 0.16134 0.16739 0.17184 Eigenvalues --- 0.18002 0.19401 0.20407 0.22039 0.22107 Eigenvalues --- 0.22750 0.23073 0.23238 0.23946 0.24167 Eigenvalues --- 0.24489 0.24772 0.24884 0.25029 0.25104 Eigenvalues --- 0.25499 0.25801 0.26196 0.27005 0.27474 Eigenvalues --- 0.28036 0.28814 0.29535 0.30792 0.31943 Eigenvalues --- 0.32538 0.32817 0.33940 0.34514 0.34603 Eigenvalues --- 0.34768 0.34814 0.34965 0.35047 0.35276 Eigenvalues --- 0.35510 0.35554 0.35588 0.35659 0.35666 Eigenvalues --- 0.35728 0.35849 0.35910 0.36006 0.36221 Eigenvalues --- 0.36391 0.40366 0.42215 0.42713 0.42839 Eigenvalues --- 0.43348 0.44554 0.45223 0.46274 0.46690 Eigenvalues --- 0.46991 0.47085 0.47659 0.47974 0.48175 Eigenvalues --- 0.49031 0.49780 0.50013 0.51518 0.52406 Eigenvalues --- 0.52987 0.53671 0.55260 0.56718 0.61501 Eigenvalues --- 0.64061 0.66906 1.30058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.07320624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60548 0.39452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 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0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 0.00000 -0.00000 0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09420 0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 -0.00000 0.00000 -0.00000 3.13123 D5 -2.79978 -0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 -0.00000 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0.00339 D25 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89722 0.00000 -0.00000 0.00000 0.00000 -0.89722 D31 1.26637 -0.00000 -0.00000 0.00000 0.00000 1.26637 D32 -2.96776 0.00000 -0.00000 0.00000 0.00000 -2.96775 D33 -2.96654 -0.00000 -0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 -0.00000 0.00000 0.00000 -0.80294 D35 1.24612 0.00000 -0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 -0.00000 0.00000 0.00000 1.19603 D37 -2.92356 -0.00000 -0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 -0.00000 0.00000 0.00000 -0.87450 D39 1.17675 -0.00000 -0.00000 0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 -0.00000 0.00000 0.00000 -3.05642 D43 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0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.292806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759757 2.566664 2 9 0 -3.543443 -1.054999 1.754655 3 9 0 -7.013412 -1.082251 -1.381392 4 8 0 -0.862331 0.244467 -1.287221 5 7 0 -2.099014 2.037833 0.691468 6 7 0 1.536898 -1.035415 0.247053 7 7 0 -1.809542 2.731364 -0.433540 8 7 0 -3.459832 3.749823 0.707966 9 7 0 8.612162 1.017467 -1.643642 10 6 0 -1.548990 -0.227381 -0.153788 11 6 0 -0.892901 -1.582431 0.254269 12 6 0 -1.400877 0.801087 0.990608 13 6 0 -3.031320 -0.457731 -0.478489 14 6 0 -0.803454 -2.536953 -0.940207 15 6 0 0.470509 -1.411113 0.874469 16 6 0 -3.957855 -0.859276 0.478603 17 6 0 -3.517296 -0.278536 -1.772413 18 6 0 2.641096 -0.992008 1.073311 19 6 0 -5.295857 -1.076193 0.211084 20 6 0 -4.853222 -0.484088 -2.093814 21 6 0 -3.086801 2.660117 1.352011 22 6 0 2.395866 -1.350559 2.367407 23 6 0 -5.720544 -0.879299 -1.091537 24 6 0 3.935179 -0.570504 0.506056 25 6 0 -2.652970 3.745238 -0.378308 26 6 0 5.119440 -0.637677 1.247358 27 6 0 3.985945 -0.089330 -0.805787 28 6 0 6.322554 -0.229891 0.699564 29 6 0 5.185176 0.320087 -1.363203 30 6 0 6.361193 0.252959 -0.611895 31 6 0 7.606791 0.676046 -1.183734 32 1 0 -1.543586 -2.021500 1.015024 33 1 0 -0.341139 1.025302 1.121029 34 1 0 -1.805780 0.414230 1.924116 35 1 0 -0.140029 -2.123298 -1.698983 36 1 0 -1.788616 -2.697638 -1.382191 37 1 0 -0.408855 -3.503387 -0.619109 38 1 0 -1.035537 1.201902 -1.363751 39 1 0 -2.814129 0.022675 -2.538480 40 1 0 -5.978577 -1.386699 0.991368 41 1 0 -5.223754 -0.343259 -3.101745 42 1 0 -3.491565 2.291204 2.283619 43 1 0 3.081603 -1.391270 3.199718 44 1 0 -2.680963 4.504521 -1.146586 45 1 0 5.108607 -1.019443 2.261921 46 1 0 3.068344 -0.041243 -1.378703 47 1 0 7.236044 -0.286133 1.280148 48 1 0 5.216722 0.693760 -2.380193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629872 4.257932 6.293239 0.000000 5 N 5.098638 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299350 8.704127 3.122241 4.781444 7 N 5.972421 4.704376 6.520916 2.794751 1.352932 8 N 7.172584 4.918218 6.351558 4.797427 2.187009 9 N 9.349650 12.790710 15.768201 9.512654 11.010140 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691039 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909396 4.118981 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031552 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222276 9.962090 4.401702 5.638650 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658707 21 C 5.970969 3.764669 6.074133 4.212978 1.341372 22 C 1.717605 5.978145 10.132128 5.149394 5.873153 23 C 7.476086 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597599 11.121870 5.186147 6.576419 25 C 7.105474 5.327734 6.582119 4.035828 2.089622 26 C 4.709789 8.687753 12.422322 6.556207 7.718384 27 C 4.970123 8.011246 11.059072 4.883542 6.617653 28 C 6.082373 9.956501 13.524233 7.469598 8.721550 29 C 6.287466 9.370202 12.278943 6.048457 7.760912 30 C 6.764311 10.267089 13.463096 7.255028 8.744119 31 C 8.194884 11.660118 14.726881 8.480742 9.978652 32 H 2.772960 2.341070 6.045163 3.301370 4.109911 33 H 3.318816 3.870902 7.431225 2.584765 2.073611 34 H 3.408569 2.281846 6.347068 3.351357 2.059488 35 H 4.370556 4.965089 6.959026 2.509498 5.183329 36 H 4.781763 3.951896 5.468818 3.085937 5.178909 37 H 3.809000 4.631955 7.075532 3.833852 5.939644 38 H 5.231721 4.594306 6.399426 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329025 3.873605 40 H 6.910530 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460958 42 H 5.864610 3.388151 6.100484 4.883943 2.130337 43 H 2.453821 6.789147 11.090148 6.193776 6.699914 44 H 8.045499 6.330034 7.073702 4.634140 3.130760 45 H 4.441693 8.666980 12.657844 7.060168 7.985177 46 H 4.893054 7.386566 10.135359 3.942106 5.942201 47 H 6.784520 10.817285 14.517734 8.512144 9.637981 48 H 7.108814 9.843557 12.398710 6.192846 8.047461 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933848 2.250279 0.000000 9 N 7.605814 10.630790 12.598764 0.000000 10 C 3.215011 2.983340 4.495786 10.344966 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559847 12 C 3.543464 2.433346 3.607524 10.356015 1.545744 13 C 4.661410 3.415419 4.392586 11.794255 1.534859 14 C 3.023483 5.387400 7.021137 10.088734 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556739 16 C 5.502450 4.282517 4.641598 12.885318 2.569405 17 C 5.495087 3.710593 4.731094 12.199179 2.548880 18 C 1.379797 5.995187 7.735616 6.861010 4.432522 19 C 6.832971 5.202636 5.187323 14.186487 3.859096 20 C 6.827683 4.728597 5.264743 13.556323 3.840253 21 C 6.021336 2.196512 1.319623 12.187616 3.601381 22 C 2.309339 6.495603 7.940834 7.767779 4.814546 23 C 7.381507 5.363374 5.456904 14.468206 4.325069 24 C 2.456619 6.692308 8.566923 5.386745 5.534369 25 C 6.387543 1.319986 1.353158 11.659546 4.129271 26 C 3.740778 7.885851 9.651166 4.826643 6.826384 27 C 2.828672 6.456202 8.512940 4.829998 5.574915 28 C 4.874027 8.728341 10.560931 3.505542 7.917666 29 C 4.211917 7.456849 9.528326 3.508449 6.863775 30 C 5.066707 8.540211 10.508216 2.591493 7.937984 31 C 6.466827 9.667183 11.640308 1.157089 9.257716 32 H 3.324383 4.975820 6.088880 10.929000 2.141265 33 H 2.921885 2.735605 4.161716 9.370436 2.157146 34 H 4.010923 3.305702 3.916771 11.028431 2.189815 35 H 2.789736 5.287378 7.162964 9.298834 2.822641 36 H 4.059121 5.511301 6.980793 11.047468 2.769217 37 H 3.259920 6.392846 7.979890 10.142314 3.499807 38 H 3.770636 1.950289 4.081803 9.653520 1.941776 39 H 5.273535 3.574487 4.984775 11.504367 2.711061 40 H 7.560408 6.030727 5.727850 15.020418 4.719814 41 H 7.576274 5.313141 5.863330 13.978920 4.712511 42 H 6.363916 3.225817 2.147385 12.788510 4.007221 43 H 3.351265 7.356627 8.685047 7.736099 5.834641 44 H 7.100948 2.100451 2.148387 11.829678 4.965672 45 H 4.100861 8.318344 9.928687 5.628261 7.126473 46 H 2.444746 5.689855 7.832206 5.650219 4.780673 47 H 5.840290 9.688377 11.446314 3.484483 8.901487 48 H 4.840824 7.570315 9.703547 3.489456 7.181939 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844199 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918466 18 C 3.675399 4.422621 5.905069 4.278555 2.219602 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733286 4.804583 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615907 6.121885 5.427469 22 C 3.916007 4.576071 6.192788 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191193 6.517449 24 C 4.939407 5.530782 7.036629 5.330407 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166606 6.682103 8.333416 6.593434 4.727559 27 C 5.211162 5.747846 7.034547 5.380267 4.114446 28 C 7.354620 7.797372 9.430518 7.667554 5.972630 29 C 6.571059 7.010555 8.300514 6.648707 5.498392 30 C 7.532647 7.944696 9.420306 7.695685 6.299093 31 C 8.911416 9.267226 10.721577 9.006381 7.714853 32 H 1.093124 2.826297 2.624749 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100826 35 H 2.162070 4.168413 3.552927 1.089489 2.739091 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755749 39 H 3.750590 3.880420 2.126387 3.626152 4.949021 40 H 5.142541 5.073632 3.421957 5.642337 6.450192 41 H 5.617354 5.715878 3.420722 5.387354 7.026750 42 H 5.086881 2.874596 3.923991 6.397662 5.602756 43 H 4.950646 5.457034 7.195035 5.791825 3.496425 44 H 6.496963 4.463366 5.019267 7.290403 7.000797 45 H 6.353402 6.877787 8.607193 6.892672 4.856993 46 H 4.553385 5.128069 6.179785 4.627274 3.701631 47 H 8.295334 8.709897 10.418302 8.638849 6.870417 48 H 7.031993 7.427411 8.542400 6.982377 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729304 4.310804 6.798860 4.487946 4.987984 22 C 6.646708 7.297454 1.365057 7.992973 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798465 1.474481 9.249581 9.165303 25 C 4.861951 4.345267 7.250919 5.529777 5.066683 26 C 9.112485 9.156485 2.509589 10.475905 10.518603 27 C 8.083715 7.567615 2.480818 9.389344 8.941238 28 C 10.302027 10.145723 3.778048 11.659430 11.522393 29 C 9.400967 8.732630 3.759061 10.690184 10.097026 30 C 10.435948 9.960614 4.269541 11.761409 11.335891 31 C 11.783956 11.180478 5.703927 13.095579 12.546955 32 H 2.732619 3.834483 4.309851 3.952146 4.793975 33 H 4.128557 4.489985 3.600769 5.458343 5.742157 34 H 2.888383 4.132013 4.740894 4.163710 5.122269 35 H 4.573340 3.848958 4.086574 5.597084 5.005706 36 H 3.398195 2.998777 5.344251 4.179515 3.846819 37 H 4.559792 4.625169 4.298082 5.519355 5.571653 38 H 4.022769 2.918532 4.926473 5.081353 4.236777 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660742 4.801626 7.060726 4.346290 5.358943 43 H 7.565809 8.337010 2.207954 8.900171 9.581540 44 H 5.748218 4.895788 7.966434 6.310729 5.522877 45 H 9.241570 9.551492 2.739007 10.604811 10.885636 46 H 7.313429 6.601664 2.664370 8.576619 7.966097 47 H 11.237187 11.178216 4.653450 12.602208 12.552815 48 H 9.734347 8.808963 4.626268 10.970951 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043312 8.835298 0.000000 24 C 7.775652 2.538227 9.791866 0.000000 25 C 2.087989 7.680941 5.595091 7.925366 0.000000 26 C 8.844704 3.029945 11.092072 1.398755 9.069900 27 C 7.889189 3.766724 9.742774 1.398227 7.678662 28 C 9.864776 4.410949 12.192866 2.419302 9.875398 29 C 9.015195 4.948612 10.974838 2.418631 8.610355 30 C 9.945649 5.212612 12.144152 2.795255 9.669835 31 C 11.167786 6.623554 13.418102 4.229659 10.739243 32 H 4.940912 4.218814 4.815516 5.690457 6.035509 33 H 3.203847 3.832672 6.120534 4.605615 3.871773 34 H 2.648081 4.578735 5.108107 5.994931 4.136968 35 H 6.393208 4.854217 5.749668 4.886787 6.519109 36 H 6.153592 5.777889 4.341761 6.391557 6.577655 37 H 7.003249 4.628219 5.943321 5.360824 7.591878 38 H 3.702626 5.675485 5.133691 5.598716 3.171079 39 H 4.708118 7.286806 3.369636 7.427934 4.306947 40 H 4.986898 8.486819 2.159289 9.959129 6.266774 41 H 5.781244 9.433180 2.138943 9.846518 5.544533 42 H 1.080659 6.923244 5.139271 8.155098 3.146952 43 H 7.607691 1.079181 9.805854 2.942458 8.489482 44 H 3.132014 8.509072 6.182847 8.500614 1.080530 45 H 9.029497 2.734909 11.337364 2.159060 9.482355 46 H 7.255340 4.024907 8.833422 2.140989 6.933373 47 H 10.735302 5.073703 13.185216 3.402323 10.807175 48 H 9.313668 5.888649 11.124699 3.401640 8.674740 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384841 33 H 5.709587 4.866075 6.793964 6.099910 6.965687 34 H 7.037271 6.422618 8.245255 7.725852 8.553174 35 H 6.208866 4.685989 7.148636 5.868619 7.006728 36 H 7.673279 6.362474 8.730095 7.598737 8.701653 37 H 6.500619 5.568205 7.600430 6.816584 7.742334 38 H 6.934384 5.214776 7.774883 6.282903 7.495158 39 H 8.815336 7.018246 9.696787 8.090649 9.378234 40 H 11.126210 10.208068 12.358850 11.536313 12.551050 41 H 11.224217 9.494970 12.156481 10.573948 11.864477 42 H 9.154321 8.433536 10.255831 9.616155 10.469731 43 H 2.921026 4.307778 4.254801 5.307919 5.290329 44 H 9.644659 8.103534 10.338580 8.912494 10.006110 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282723 3.277212 0.000000 34 H 9.915834 2.613039 1.778631 0.000000 35 H 8.253183 3.057151 4.231619 4.726587 0.000000 36 H 9.984729 2.502766 4.713977 4.540449 1.774279 37 H 9.057430 2.480725 4.851978 4.875153 1.772862 38 H 8.660183 4.038193 2.586021 3.467530 3.459953 39 H 10.528903 4.291889 4.529121 4.591823 3.529981 40 H 13.912161 4.480254 6.133128 4.639569 6.470643 41 H 13.013094 5.771301 6.598841 6.124999 5.566017 42 H 11.739027 4.899323 3.588775 2.548361 6.825082 43 H 6.630669 5.153877 4.677171 5.364093 5.908642 44 H 10.977088 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841823 5.931471 7.069531 6.667491 46 H 4.598915 5.560687 4.360132 5.905349 3.838123 47 H 2.670947 8.953418 7.691482 9.091743 8.164365 48 H 2.672875 8.037531 6.577104 8.241404 6.090537 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804890 0.000000 39 H 3.128703 4.680004 2.435971 0.000000 40 H 4.990803 6.172180 6.056491 4.945695 0.000000 41 H 4.505567 6.271614 4.790544 2.501493 4.290932 42 H 6.420805 7.176783 4.530116 5.371943 4.624079 43 H 6.813187 5.588182 6.670879 8.347802 9.325433 44 H 7.261052 8.340701 3.696197 4.694896 7.081778 45 H 7.979197 6.701694 7.471973 9.321995 11.165789 46 H 5.535929 4.965313 4.288062 5.996053 9.448506 47 H 9.713285 8.508959 8.810420 10.755615 13.263516 48 H 7.846806 7.236338 6.354692 8.060395 11.875625 41 42 43 44 45 41 H 0.000000 42 H 6.240434 0.000000 43 H 10.477867 7.589887 0.000000 44 H 5.812865 4.161989 9.319756 0.000000 45 H 11.661210 9.215411 2.264169 10.139501 0.000000 46 H 8.474607 7.866722 4.773330 7.332965 4.286454 47 H 13.207983 11.078412 4.708020 11.277696 2.455119 48 H 10.516633 10.006859 6.327835 8.855343 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995160538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3452 3148. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000980 -0.000000707 2 9 0.000000117 -0.000000854 -0.000000244 3 9 -0.000000018 0.000000202 -0.000000077 4 8 -0.000000084 0.000000456 0.000000179 5 7 -0.000000078 -0.000000348 0.000000866 6 7 -0.000000001 -0.000000038 -0.000000413 7 7 -0.000000152 0.000000075 0.000001263 8 7 -0.000000149 -0.000000414 0.000001663 9 7 -0.000000034 0.000001059 -0.000000001 10 6 0.000000004 -0.000000024 0.000000021 11 6 0.000000079 -0.000000128 -0.000000525 12 6 -0.000000005 -0.000000427 0.000000415 13 6 -0.000000018 0.000000031 0.000000002 14 6 0.000000071 0.000000318 -0.000000906 15 6 0.000000087 -0.000000323 -0.000000561 16 6 0.000000082 -0.000000368 -0.000000099 17 6 -0.000000059 0.000000523 0.000000093 18 6 0.000000106 -0.000000296 -0.000000467 19 6 0.000000059 -0.000000336 -0.000000159 20 6 -0.000000071 0.000000589 0.000000054 21 6 -0.000000048 -0.000000735 0.000001207 22 6 0.000000162 -0.000000821 -0.000000556 23 6 -0.000000017 0.000000152 -0.000000023 24 6 0.000000031 -0.000000009 -0.000000367 25 6 -0.000000175 0.000000002 0.000001560 26 6 0.000000168 -0.000000188 -0.000000420 27 6 0.000000038 0.000000480 -0.000000261 28 6 0.000000050 0.000000148 -0.000000538 29 6 0.000000127 0.000000703 0.000000023 30 6 0.000000050 0.000000559 -0.000000201 31 6 -0.000000498 0.000000669 0.000000154 32 1 0.000000145 -0.000000465 -0.000000680 33 1 -0.000000012 -0.000000463 0.000000448 34 1 0.000000065 -0.000000837 0.000000272 35 1 0.000000020 0.000000648 -0.000000786 36 1 0.000000061 0.000000447 -0.000000932 37 1 0.000000133 0.000000217 -0.000001310 38 1 -0.000000116 0.000000480 0.000000546 39 1 -0.000000122 0.000000853 0.000000170 40 1 0.000000105 -0.000000669 -0.000000235 41 1 -0.000000123 0.000000960 0.000000136 42 1 -0.000000018 -0.000001058 0.000001083 43 1 0.000000209 -0.000001105 -0.000000632 44 1 -0.000000263 0.000000332 0.000001907 45 1 0.000000131 -0.000000609 -0.000000549 46 1 -0.000000074 0.000000629 -0.000000133 47 1 0.000000003 -0.000000134 -0.000000383 48 1 -0.000000161 0.000001097 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000524 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 0.000000072 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 42 74 76 109 DE= 4.09D-12 DEPred=-8.29D-12 R=-4.94D-01 Trust test=-4.94D-01 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00312 0.00332 0.00451 0.00554 Eigenvalues --- 0.00954 0.01055 0.01190 0.01539 0.01731 Eigenvalues --- 0.01861 0.01940 0.02033 0.02112 0.02125 Eigenvalues --- 0.02174 0.02192 0.02204 0.02215 0.02229 Eigenvalues --- 0.02235 0.02237 0.02263 0.02272 0.02298 Eigenvalues --- 0.02304 0.02317 0.02359 0.02455 0.02517 Eigenvalues --- 0.02574 0.02961 0.03053 0.03919 0.04770 Eigenvalues --- 0.04919 0.05134 0.05518 0.05603 0.05692 Eigenvalues --- 0.05865 0.06028 0.06519 0.06603 0.07235 Eigenvalues --- 0.07590 0.08420 0.08491 0.09446 0.12444 Eigenvalues --- 0.14450 0.15160 0.15322 0.15971 0.15997 Eigenvalues --- 0.16002 0.16003 0.16010 0.16012 0.16023 Eigenvalues --- 0.16042 0.16068 0.16130 0.16821 0.17172 Eigenvalues --- 0.18048 0.19314 0.20544 0.22038 0.22262 Eigenvalues --- 0.22853 0.23210 0.23269 0.24018 0.24200 Eigenvalues --- 0.24478 0.24777 0.24888 0.25030 0.25257 Eigenvalues --- 0.25494 0.25825 0.26304 0.27163 0.27543 Eigenvalues --- 0.28075 0.28792 0.29539 0.30215 0.31828 Eigenvalues --- 0.32596 0.32812 0.34159 0.34566 0.34639 Eigenvalues --- 0.34778 0.34807 0.34984 0.35147 0.35336 Eigenvalues --- 0.35517 0.35554 0.35593 0.35657 0.35706 Eigenvalues --- 0.35766 0.35835 0.35910 0.36031 0.36212 Eigenvalues --- 0.36548 0.40419 0.42479 0.42822 0.42905 Eigenvalues --- 0.43321 0.44462 0.45333 0.46383 0.46763 Eigenvalues --- 0.46983 0.47173 0.47847 0.48144 0.48196 Eigenvalues --- 0.49142 0.49788 0.50455 0.51450 0.52349 Eigenvalues --- 0.52979 0.53677 0.55313 0.56728 0.61794 Eigenvalues --- 0.63918 0.67026 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.21975695D-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: 0.44361 0.55639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 -0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 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D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.044210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759754 2.566666 2 9 0 -3.543446 -1.055001 1.754654 3 9 0 -7.013409 -1.082252 -1.381400 4 8 0 -0.862329 0.244470 -1.287216 5 7 0 -2.099016 2.037833 0.691472 6 7 0 1.536898 -1.035414 0.247054 7 7 0 -1.809537 2.731368 -0.433533 8 7 0 -3.459838 3.749820 0.707964 9 7 0 8.612161 1.017460 -1.643650 10 6 0 -1.548990 -0.227380 -0.153785 11 6 0 -0.892901 -1.582429 0.254272 12 6 0 -1.400880 0.801087 0.990612 13 6 0 -3.031319 -0.457730 -0.478489 14 6 0 -0.803454 -2.536952 -0.940204 15 6 0 0.470509 -1.411111 0.874471 16 6 0 -3.957856 -0.859277 0.478601 17 6 0 -3.517293 -0.278533 -1.772413 18 6 0 2.641097 -0.992006 1.073312 19 6 0 -5.295857 -1.076195 0.211079 20 6 0 -4.853218 -0.484087 -2.093817 21 6 0 -3.086810 2.660113 1.352010 22 6 0 2.395868 -1.350557 2.367408 23 6 0 -5.720542 -0.879300 -1.091542 24 6 0 3.935179 -0.570504 0.506055 25 6 0 -2.652969 3.745240 -0.378303 26 6 0 5.119441 -0.637673 1.247357 27 6 0 3.985946 -0.089334 -0.805789 28 6 0 6.322554 -0.229889 0.699562 29 6 0 5.185176 0.320081 -1.363207 30 6 0 6.361193 0.252956 -0.611899 31 6 0 7.606791 0.676042 -1.183739 32 1 0 -1.543585 -2.021498 1.015027 33 1 0 -0.341142 1.025302 1.121036 34 1 0 -1.805784 0.414229 1.924119 35 1 0 -0.140030 -2.123297 -1.698981 36 1 0 -1.788617 -2.697638 -1.382187 37 1 0 -0.408854 -3.503386 -0.619106 38 1 0 -1.035533 1.201906 -1.363744 39 1 0 -2.814125 0.022679 -2.538478 40 1 0 -5.978578 -1.386703 0.991362 41 1 0 -5.223748 -0.343257 -3.101748 42 1 0 -3.491579 2.291196 2.283613 43 1 0 3.081605 -1.391267 3.199718 44 1 0 -2.680958 4.504524 -1.146579 45 1 0 5.108608 -1.019435 2.261922 46 1 0 3.068344 -0.041250 -1.378705 47 1 0 7.236045 -0.286128 1.280146 48 1 0 5.216722 0.693751 -2.380199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098638 3.575242 6.179239 2.942916 0.000000 6 N 2.557510 5.299352 8.704126 3.122239 4.781446 7 N 5.972418 4.704380 6.520923 2.794752 1.352932 8 N 7.172585 4.918217 6.351554 4.797424 2.187009 9 N 9.349650 12.790713 15.768197 9.512651 11.010144 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691039 2.935883 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909610 14 C 3.909396 4.118979 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031551 4.304784 16 C 5.218960 1.355860 3.584093 3.730771 3.448746 17 C 6.256460 3.611618 3.608557 2.749142 3.667124 18 C 2.536731 6.222279 9.962090 4.401699 5.638652 19 C 6.514869 2.335384 2.342224 4.862634 4.488624 20 C 7.391058 4.105140 2.351971 4.136254 4.658707 21 C 5.970971 3.764667 6.074126 4.212975 1.341372 22 C 1.717605 5.978149 10.132129 5.149392 5.873153 23 C 7.476089 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597603 11.121869 5.186144 6.576421 25 C 7.105472 5.327736 6.582122 4.035827 2.089622 26 C 4.709789 8.687757 12.422321 6.556204 7.718385 27 C 4.970123 8.011249 11.059070 4.883540 6.617658 28 C 6.082374 9.956505 13.524232 7.469595 8.721552 29 C 6.287466 9.370205 12.278940 6.048456 7.760918 30 C 6.764311 10.267092 13.463094 7.255025 8.744124 31 C 8.194883 11.660121 14.726877 8.480740 9.978656 32 H 2.772960 2.341069 6.045165 3.301370 4.109910 33 H 3.318814 3.870902 7.431226 2.584765 2.073611 34 H 3.408572 2.281846 6.347068 3.351357 2.059489 35 H 4.370557 4.965087 6.959022 2.509499 5.183329 36 H 4.781763 3.951891 5.468814 3.085940 5.178909 37 H 3.809000 4.631952 7.075530 3.833854 5.939644 38 H 5.231718 4.594307 6.399429 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329024 3.873604 40 H 6.910534 2.573424 2.606446 5.833408 5.183472 41 H 8.348631 5.187932 2.590097 4.760245 5.460958 42 H 5.864615 3.388145 6.100472 4.883940 2.130337 43 H 2.453821 6.789152 11.090151 6.193774 6.699915 44 H 8.045496 6.330037 7.073708 4.634140 3.130760 45 H 4.441693 8.666984 12.657845 7.060165 7.985177 46 H 4.893054 7.386568 10.135356 3.942106 5.942208 47 H 6.784520 10.817289 14.517733 8.512141 9.637982 48 H 7.108814 9.843560 12.398705 6.192845 8.047468 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933850 2.250279 0.000000 9 N 7.605814 10.630789 12.598772 0.000000 10 C 3.215011 2.983342 4.495784 10.344966 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559847 12 C 3.543466 2.433346 3.607524 10.356020 1.545744 13 C 4.661409 3.415423 4.392582 11.794254 1.534859 14 C 3.023483 5.387403 7.021135 10.088732 2.551157 15 C 1.293053 4.906080 6.489266 8.861455 2.556738 16 C 5.502450 4.282521 4.641596 12.885318 2.569405 17 C 5.495086 3.710598 4.731089 12.199174 2.548880 18 C 1.379797 5.995184 7.735619 6.861010 4.432522 19 C 6.832971 5.202642 5.187320 14.186486 3.859096 20 C 6.827681 4.728603 5.264737 13.556318 3.840253 21 C 6.021339 2.196512 1.319623 12.187625 3.601378 22 C 2.309339 6.495599 7.940837 7.767780 4.814546 23 C 7.381507 5.363380 5.456900 14.468203 4.325069 24 C 2.456619 6.692305 8.566928 5.386745 5.534369 25 C 6.387543 1.319986 1.353158 11.659547 4.129271 26 C 3.740778 7.885846 9.651169 4.826643 6.826384 27 C 2.828671 6.456203 8.512946 4.829997 5.574916 28 C 4.874027 8.728336 10.560936 3.505541 7.917665 29 C 4.211917 7.456850 9.528334 3.508449 6.863776 30 C 5.066707 8.540209 10.508223 2.591493 7.937984 31 C 6.466826 9.667182 11.640315 1.157089 9.257716 32 H 3.324383 4.975820 6.088878 10.928999 2.141264 33 H 2.921888 2.735603 4.161717 9.370443 2.157146 34 H 4.010927 3.305702 3.916771 11.028438 2.189815 35 H 2.789736 5.287380 7.162962 9.298831 2.822641 36 H 4.059121 5.511305 6.980790 11.047466 2.769218 37 H 3.259919 6.392847 7.979888 10.142311 3.499807 38 H 3.770633 1.950290 4.081801 9.653517 1.941776 39 H 5.273533 3.574491 4.984769 11.504361 2.711061 40 H 7.560409 6.030732 5.727847 15.020418 4.719814 41 H 7.576272 5.313147 5.863324 13.978913 4.712511 42 H 6.363921 3.225817 2.147385 12.788524 4.007217 43 H 3.351265 7.356623 8.685050 7.736099 5.834641 44 H 7.100946 2.100451 2.148387 11.829676 4.965673 45 H 4.100861 8.318337 9.928688 5.628261 7.126473 46 H 2.444746 5.689858 7.832214 5.650219 4.780675 47 H 5.840290 9.688371 11.446318 3.484483 8.901486 48 H 4.840823 7.570318 9.703556 3.489456 7.181940 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675399 4.422623 5.905069 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900759 2.535537 3.615903 6.121882 5.427470 22 C 3.916007 4.576072 6.192788 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530785 7.036629 5.330407 3.584172 25 C 5.646419 3.479898 4.221154 6.572851 6.157395 26 C 6.166606 6.682105 8.333415 6.593434 4.727559 27 C 5.211162 5.747852 7.034547 5.380265 4.114446 28 C 7.354620 7.797375 9.430518 7.667553 5.972630 29 C 6.571058 7.010561 8.300513 6.648704 5.498392 30 C 7.532646 7.944700 9.420305 7.695683 6.299092 31 C 8.911415 9.267231 10.721576 9.006379 7.714852 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742486 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617354 5.715878 3.420722 5.387353 7.026749 42 H 5.086878 2.874596 3.923983 6.397658 5.602759 43 H 4.950646 5.457036 7.195036 5.791825 3.496425 44 H 6.496964 4.463366 5.019269 7.290404 7.000795 45 H 6.353403 6.877788 8.607193 6.892674 4.856994 46 H 4.553384 5.128076 6.179785 4.627271 3.701631 47 H 8.295334 8.709899 10.418301 8.638849 6.870417 48 H 7.031992 7.427418 8.542399 6.982374 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821507 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729300 4.310798 6.798865 4.487941 4.987977 22 C 6.646710 7.297454 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798462 1.474481 9.249582 9.165301 25 C 4.861953 4.345267 7.250918 5.529780 5.066684 26 C 9.112487 9.156483 2.509589 10.475906 10.518601 27 C 8.083716 7.567612 2.480818 9.389344 8.941234 28 C 10.302029 10.145720 3.778048 11.659431 11.522390 29 C 9.400967 8.732627 3.759061 10.690183 10.097022 30 C 10.435948 9.960610 4.269541 11.761409 11.335887 31 C 11.783956 11.180474 5.703927 13.095578 12.546950 32 H 2.732620 3.834485 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600772 5.458343 5.742157 34 H 2.888382 4.132013 4.740898 4.163710 5.122269 35 H 4.573337 3.848955 4.086574 5.597080 5.005702 36 H 3.398190 2.998777 5.344250 4.179510 3.846818 37 H 4.559790 4.625169 4.298081 5.519353 5.571653 38 H 4.022770 2.918534 4.926469 5.081355 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660733 4.801616 7.060734 4.346279 5.358932 43 H 7.565812 8.337009 2.207954 8.900174 9.581540 44 H 5.748221 4.895791 7.966431 6.310734 5.522881 45 H 9.241572 9.551491 2.739007 10.604813 10.885635 46 H 7.313429 6.601661 2.664370 8.576618 7.966093 47 H 11.237188 11.178213 4.653450 12.602209 12.552812 48 H 9.734347 8.808959 4.626268 10.970950 10.142633 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043306 8.835300 0.000000 24 C 7.775658 2.538227 9.791865 0.000000 25 C 2.087989 7.680939 5.595094 7.925366 0.000000 26 C 8.844710 3.029945 11.092072 1.398755 9.069898 27 C 7.889197 3.766725 9.742772 1.398227 7.678664 28 C 9.864783 4.410950 12.192865 2.419302 9.875396 29 C 9.015204 4.948612 10.974835 2.418631 8.610358 30 C 9.945657 5.212612 12.144149 2.795255 9.669835 31 C 11.167795 6.623554 13.418099 4.229658 10.739244 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203849 3.832672 6.120535 4.605619 3.871772 34 H 2.648081 4.578739 5.108106 5.994937 4.136968 35 H 6.393205 4.854217 5.749663 4.886786 6.519109 36 H 6.153587 5.777889 4.341758 6.391557 6.577656 37 H 7.003247 4.628218 5.943319 5.360822 7.591878 38 H 3.702624 5.675481 5.133694 5.598712 3.171079 39 H 4.708112 7.286805 3.369636 7.427931 4.306947 40 H 4.986894 8.486822 2.159289 9.959131 6.266777 41 H 5.781237 9.433180 2.138943 9.846515 5.544535 42 H 1.080659 6.923252 5.139259 8.155108 3.146952 43 H 7.607697 1.079181 9.805856 2.942458 8.489480 44 H 3.132014 8.509069 6.182852 8.500611 1.080530 45 H 9.029501 2.734909 11.337365 2.159061 9.482351 46 H 7.255349 4.024907 8.833420 2.140990 6.933378 47 H 10.735308 5.073703 13.185215 3.402322 10.807172 48 H 9.313678 5.888649 11.124696 3.401640 8.674745 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384840 33 H 5.709590 4.866083 6.793968 6.099918 6.965693 34 H 7.037275 6.422625 8.245260 7.725859 8.553181 35 H 6.208866 4.685987 7.148636 5.868617 7.006727 36 H 7.673280 6.362472 8.730095 7.598735 8.701652 37 H 6.500619 5.568201 7.600430 6.816580 7.742331 38 H 6.934379 5.214774 7.774878 6.282901 7.495154 39 H 8.815332 7.018242 9.696783 8.090644 9.378229 40 H 11.126213 10.208068 12.358852 11.536313 12.551051 41 H 11.224214 9.494966 12.156476 10.573943 11.864471 42 H 9.154330 8.433547 10.255843 9.616168 10.469743 43 H 2.921026 4.307778 4.254801 5.307920 5.290330 44 H 9.644654 8.103535 10.338575 8.912495 10.006108 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282730 3.277209 0.000000 34 H 9.915840 2.613037 1.778631 0.000000 35 H 8.253181 3.057151 4.231621 4.726587 0.000000 36 H 9.984727 2.502766 4.713978 4.540448 1.774279 37 H 9.057427 2.480725 4.851978 4.875152 1.772862 38 H 8.660179 4.038193 2.586020 3.467530 3.459954 39 H 10.528897 4.291891 4.529121 4.591823 3.529979 40 H 13.912161 4.480255 6.133129 4.639569 6.470639 41 H 13.013088 5.771303 6.598841 6.124998 5.566013 42 H 11.739040 4.899319 3.588778 2.548362 6.825078 43 H 6.630669 5.153878 4.677171 5.364098 5.908642 44 H 10.977086 6.968151 4.766739 5.188992 7.119655 45 H 4.581282 6.841824 5.931471 7.069535 6.667493 46 H 4.598915 5.560686 4.360142 5.905356 3.838119 47 H 2.670946 8.953419 7.691484 9.091747 8.164365 48 H 2.672874 8.037530 6.577114 8.241412 6.090534 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128705 4.680005 2.435973 0.000000 40 H 4.990798 6.172178 6.056493 4.945695 0.000000 41 H 4.505567 6.271613 4.790546 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371935 4.624069 43 H 6.813187 5.588181 6.670874 8.347800 9.325437 44 H 7.261055 8.340702 3.696197 4.694897 7.081783 45 H 7.979198 6.701696 7.471967 9.321992 11.165792 46 H 5.535926 4.965308 4.288061 5.996048 9.448506 47 H 9.713285 8.508959 8.810415 10.755610 13.263518 48 H 7.846803 7.236332 6.354691 8.060390 11.875624 41 42 43 44 45 41 H 0.000000 42 H 6.240422 0.000000 43 H 10.477867 7.589897 0.000000 44 H 5.812870 4.161989 9.319753 0.000000 45 H 11.661208 9.215420 2.264169 10.139494 0.000000 46 H 8.474602 7.866732 4.773331 7.332968 4.286454 47 H 13.207979 11.078423 4.708021 11.277690 2.455119 48 H 10.516627 10.006872 6.327835 8.855346 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748962 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995043975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2430 767. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000000963 -0.000000679 2 9 0.000000123 -0.000000850 -0.000000192 3 9 -0.000000017 0.000000207 -0.000000066 4 8 -0.000000068 0.000000457 0.000000182 5 7 -0.000000081 -0.000000371 0.000000916 6 7 0.000000083 -0.000000034 -0.000000433 7 7 -0.000000146 0.000000076 0.000001105 8 7 -0.000000105 -0.000000478 0.000001632 9 7 -0.000000186 0.000001016 0.000000084 10 6 0.000000006 -0.000000030 -0.000000006 11 6 0.000000069 -0.000000143 -0.000000570 12 6 0.000000026 -0.000000471 0.000000416 13 6 -0.000000011 0.000000057 -0.000000028 14 6 0.000000067 0.000000326 -0.000000920 15 6 0.000000090 -0.000000308 -0.000000519 16 6 0.000000050 -0.000000377 -0.000000133 17 6 -0.000000059 0.000000523 0.000000108 18 6 0.000000062 -0.000000297 -0.000000436 19 6 0.000000054 -0.000000332 -0.000000143 20 6 -0.000000082 0.000000581 0.000000074 21 6 -0.000000094 -0.000000626 0.000001236 22 6 0.000000193 -0.000000816 -0.000000605 23 6 -0.000000004 0.000000157 -0.000000071 24 6 0.000000058 -0.000000030 -0.000000336 25 6 -0.000000219 0.000000037 0.000001659 26 6 0.000000049 -0.000000254 -0.000000443 27 6 -0.000000079 0.000000473 -0.000000152 28 6 -0.000000005 -0.000000033 -0.000000200 29 6 -0.000000186 0.000000763 -0.000000136 30 6 -0.000000071 0.000000517 -0.000000116 31 6 0.000000165 0.000000884 -0.000000171 32 1 0.000000136 -0.000000486 -0.000000674 33 1 0.000000007 -0.000000447 0.000000454 34 1 0.000000050 -0.000000842 0.000000291 35 1 0.000000021 0.000000652 -0.000000779 36 1 0.000000062 0.000000446 -0.000000930 37 1 0.000000135 0.000000214 -0.000001305 38 1 -0.000000122 0.000000474 0.000000548 39 1 -0.000000119 0.000000848 0.000000173 40 1 0.000000101 -0.000000670 -0.000000233 41 1 -0.000000124 0.000000958 0.000000140 42 1 -0.000000011 -0.000001054 0.000001080 43 1 0.000000186 -0.000001106 -0.000000660 44 1 -0.000000261 0.000000302 0.000001907 45 1 0.000000145 -0.000000633 -0.000000597 46 1 -0.000000063 0.000000667 -0.000000122 47 1 0.000000093 -0.000000155 -0.000000390 48 1 -0.000000129 0.000001168 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000524 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 0.000000023 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 42 74 76 110 DE= -9.55D-12 DEPred=-5.04D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00311 0.00326 0.00460 0.00561 Eigenvalues --- 0.00946 0.01061 0.01190 0.01537 0.01714 Eigenvalues --- 0.01859 0.01942 0.02033 0.02111 0.02124 Eigenvalues --- 0.02174 0.02191 0.02203 0.02215 0.02229 Eigenvalues --- 0.02235 0.02237 0.02262 0.02272 0.02297 Eigenvalues --- 0.02304 0.02317 0.02356 0.02448 0.02511 Eigenvalues --- 0.02568 0.02956 0.03058 0.03921 0.04899 Eigenvalues --- 0.05070 0.05130 0.05513 0.05603 0.05689 Eigenvalues --- 0.05885 0.06011 0.06461 0.06607 0.07315 Eigenvalues --- 0.07951 0.08396 0.08469 0.09450 0.12422 Eigenvalues --- 0.14388 0.15137 0.15331 0.15970 0.15997 Eigenvalues --- 0.16002 0.16003 0.16009 0.16013 0.16023 Eigenvalues --- 0.16041 0.16060 0.16129 0.16848 0.17114 Eigenvalues --- 0.18019 0.19306 0.20523 0.22033 0.22225 Eigenvalues --- 0.22816 0.23178 0.23240 0.24043 0.24177 Eigenvalues --- 0.24478 0.24748 0.24886 0.25036 0.25182 Eigenvalues --- 0.25486 0.25820 0.26302 0.27112 0.27624 Eigenvalues --- 0.27902 0.28819 0.29523 0.30466 0.31826 Eigenvalues --- 0.32424 0.32755 0.34168 0.34564 0.34644 Eigenvalues --- 0.34790 0.34820 0.34976 0.35190 0.35310 Eigenvalues --- 0.35515 0.35558 0.35579 0.35659 0.35697 Eigenvalues --- 0.35759 0.35836 0.35963 0.35996 0.36198 Eigenvalues --- 0.36588 0.40552 0.42524 0.42648 0.42864 Eigenvalues --- 0.43311 0.44501 0.45362 0.46347 0.46831 Eigenvalues --- 0.47047 0.47203 0.47723 0.48135 0.48293 Eigenvalues --- 0.48987 0.49785 0.50306 0.51530 0.52271 Eigenvalues --- 0.52939 0.53680 0.55307 0.56726 0.61627 Eigenvalues --- 0.64035 0.67011 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.26333411D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31326841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 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0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.686665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759763 2.566660 2 9 0 -3.543443 -1.055004 1.754653 3 9 0 -7.013412 -1.082247 -1.381395 4 8 0 -0.862331 0.244472 -1.287219 5 7 0 -2.099015 2.037831 0.691476 6 7 0 1.536898 -1.035413 0.247051 7 7 0 -1.809541 2.731367 -0.433530 8 7 0 -3.459836 3.749820 0.707977 9 7 0 8.612164 1.017458 -1.643646 10 6 0 -1.548991 -0.227379 -0.153788 11 6 0 -0.892901 -1.582430 0.254266 12 6 0 -1.400878 0.801085 0.990611 13 6 0 -3.031320 -0.457728 -0.478489 14 6 0 -0.803454 -2.536949 -0.940213 15 6 0 0.470509 -1.411114 0.874466 16 6 0 -3.957856 -0.859277 0.478601 17 6 0 -3.517296 -0.278529 -1.772413 18 6 0 2.641096 -0.992008 1.073310 19 6 0 -5.295857 -1.076194 0.211081 20 6 0 -4.853222 -0.484082 -2.093815 21 6 0 -3.086805 2.660112 1.352019 22 6 0 2.395867 -1.350564 2.367405 23 6 0 -5.720544 -0.879296 -1.091539 24 6 0 3.935179 -0.570504 0.506055 25 6 0 -2.652971 3.745240 -0.378295 26 6 0 5.119436 -0.637645 1.247369 27 6 0 3.985952 -0.089361 -0.805799 28 6 0 6.322550 -0.229862 0.699574 29 6 0 5.185183 0.320053 -1.363216 30 6 0 6.361194 0.252955 -0.611897 31 6 0 7.606793 0.676040 -1.183737 32 1 0 -1.543585 -2.021501 1.015019 33 1 0 -0.341141 1.025300 1.121034 34 1 0 -1.805781 0.414225 1.924118 35 1 0 -0.140029 -2.123292 -1.698988 36 1 0 -1.788616 -2.697634 -1.382197 37 1 0 -0.408854 -3.503384 -0.619118 38 1 0 -1.035537 1.201908 -1.363745 39 1 0 -2.814128 0.022684 -2.538479 40 1 0 -5.978577 -1.386703 0.991364 41 1 0 -5.223753 -0.343249 -3.101745 42 1 0 -3.491570 2.291194 2.283624 43 1 0 3.081603 -1.391280 3.199715 44 1 0 -2.680964 4.504526 -1.146570 45 1 0 5.108598 -1.019383 2.261942 46 1 0 3.068354 -0.041297 -1.378723 47 1 0 7.236036 -0.286079 1.280167 48 1 0 5.216733 0.693701 -2.380216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629872 4.257932 6.293238 0.000000 5 N 5.098639 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299350 8.704127 3.122241 4.781445 7 N 5.972421 4.704377 6.520918 2.794752 1.352932 8 N 7.172585 4.918217 6.351555 4.797426 2.187009 9 N 9.349650 12.790713 15.768201 9.512655 11.010147 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091071 6.355016 2.390540 3.840854 12 C 3.691040 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909396 4.118981 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031552 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222276 9.962090 4.401702 5.638651 19 C 6.514866 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970970 3.764667 6.074129 4.212977 1.341372 22 C 1.717605 5.978145 10.132128 5.149395 5.873153 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597600 11.121870 5.186147 6.576420 25 C 7.105474 5.327734 6.582119 4.035828 2.089622 26 C 4.709789 8.687750 12.422321 6.556203 7.718369 27 C 4.970124 8.011253 11.059075 4.883549 6.617674 28 C 6.082374 9.956499 13.524232 7.469595 8.721540 29 C 6.287467 9.370208 12.278945 6.048464 7.760932 30 C 6.764311 10.267091 13.463097 7.255029 8.744124 31 C 8.194884 11.660121 14.726881 8.480744 9.978658 32 H 2.772960 2.341070 6.045163 3.301370 4.109911 33 H 3.318816 3.870902 7.431225 2.584765 2.073611 34 H 3.408570 2.281846 6.347068 3.351357 2.059488 35 H 4.370556 4.965089 6.959025 2.509499 5.183329 36 H 4.781762 3.951895 5.468817 3.085938 5.178909 37 H 3.809000 4.631955 7.075532 3.833853 5.939644 38 H 5.231721 4.594307 6.399427 0.975981 2.460425 39 H 6.470623 4.486010 4.493740 2.329024 3.873605 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760244 5.460958 42 H 5.864612 3.388147 6.100478 4.883942 2.130337 43 H 2.453821 6.789148 11.090149 6.193777 6.699916 44 H 8.045499 6.330034 7.073703 4.634141 3.130760 45 H 4.441693 8.666974 12.657843 7.060161 7.985150 46 H 4.893055 7.386576 10.135363 3.942121 5.942239 47 H 6.784520 10.817280 14.517732 8.512138 9.637961 48 H 7.108815 9.843566 12.398712 6.192856 8.047493 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933849 2.250279 0.000000 9 N 7.605814 10.630796 12.598774 0.000000 10 C 3.215012 2.983341 4.495785 10.344968 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559847 12 C 3.543464 2.433346 3.607524 10.356020 1.545744 13 C 4.661410 3.415420 4.392584 11.794257 1.534859 14 C 3.023483 5.387401 7.021137 10.088731 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556739 16 C 5.502450 4.282518 4.641596 12.885320 2.569405 17 C 5.495087 3.710594 4.731092 12.199179 2.548880 18 C 1.379797 5.995187 7.735617 6.861010 4.432522 19 C 6.832971 5.202638 5.187321 14.186488 3.859096 20 C 6.827683 4.728599 5.264740 13.556323 3.840253 21 C 6.021337 2.196512 1.319623 12.187625 3.601380 22 C 2.309339 6.495603 7.940836 7.767781 4.814546 23 C 7.381508 5.363376 5.456901 14.468207 4.325070 24 C 2.456619 6.692308 8.566926 5.386746 5.534370 25 C 6.387543 1.319986 1.353158 11.659553 4.129271 26 C 3.740779 7.885834 9.651150 4.826643 6.826380 27 C 2.828670 6.456224 8.512965 4.829998 5.574922 28 C 4.874028 8.728328 10.560918 3.505542 7.917662 29 C 4.211915 7.456871 9.528352 3.508449 6.863781 30 C 5.066707 8.540214 10.508223 2.591493 7.937985 31 C 6.466827 9.667188 11.640316 1.157089 9.257717 32 H 3.324383 4.975820 6.088879 10.928999 2.141264 33 H 2.921886 2.735605 4.161716 9.370442 2.157146 34 H 4.010923 3.305702 3.916771 11.028436 2.189815 35 H 2.789737 5.287379 7.162963 9.298831 2.822641 36 H 4.059122 5.511302 6.980792 11.047465 2.769217 37 H 3.259920 6.392847 7.979890 10.142309 3.499807 38 H 3.770635 1.950290 4.081803 9.653523 1.941776 39 H 5.273535 3.574489 4.984772 11.504367 2.711061 40 H 7.560408 6.030728 5.727847 15.020420 4.719814 41 H 7.576274 5.313142 5.863327 13.978919 4.712511 42 H 6.363917 3.225817 2.147385 12.788520 4.007219 43 H 3.351265 7.356628 8.685050 7.736102 5.834642 44 H 7.100948 2.100451 2.148387 11.829686 4.965672 45 H 4.100864 8.318314 9.928654 5.628261 7.126466 46 H 2.444742 5.689896 7.832250 5.650219 4.780687 47 H 5.840291 9.688354 11.446290 3.484483 8.901481 48 H 4.840821 7.570350 9.703589 3.489457 7.181948 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844199 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918466 18 C 3.675400 4.422621 5.905069 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733286 4.804583 2.435015 4.684622 6.165403 21 C 4.900759 2.535537 3.615905 6.121884 5.427469 22 C 3.916007 4.576071 6.192788 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191193 6.517449 24 C 4.939408 5.530783 7.036630 5.330407 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166608 6.682093 8.333413 6.593443 4.727560 27 C 5.211160 5.747862 7.034552 5.380256 4.114445 28 C 7.354622 7.797364 9.430516 7.667560 5.972631 29 C 6.571057 7.010570 8.300518 6.648696 5.498391 30 C 7.532646 7.944699 9.420307 7.695683 6.299093 31 C 8.911415 9.267231 10.721579 9.006378 7.714853 32 H 1.093124 2.826297 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100827 35 H 2.162070 4.168413 3.552926 1.089489 2.739091 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769919 3.755748 39 H 3.750590 3.880420 2.126387 3.626153 4.949021 40 H 5.142541 5.073632 3.421957 5.642336 6.450192 41 H 5.617354 5.715878 3.420722 5.387354 7.026750 42 H 5.086879 2.874596 3.923987 6.397660 5.602757 43 H 4.950645 5.457036 7.195035 5.791824 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000797 45 H 6.353407 6.877766 8.607188 6.892689 4.856996 46 H 4.553381 5.128098 6.179794 4.627252 3.701629 47 H 8.295336 8.709882 10.418298 8.638859 6.870418 48 H 7.031990 7.427434 8.542407 6.982360 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729301 4.310801 6.798861 4.487943 4.987981 22 C 6.646708 7.297454 1.365057 7.992973 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798465 1.474481 9.249582 9.165303 25 C 4.861951 4.345267 7.250919 5.529777 5.066683 26 C 9.112483 9.156483 2.509589 10.475903 10.518602 27 C 8.083720 7.567619 2.480818 9.389348 8.941240 28 C 10.302025 10.145721 3.778048 11.659428 11.522392 29 C 9.400971 8.732633 3.759061 10.690188 10.097028 30 C 10.435949 9.960614 4.269542 11.761410 11.335891 31 C 11.783958 11.180478 5.703928 13.095580 12.546955 32 H 2.732620 3.834483 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600770 5.458343 5.742157 34 H 2.888383 4.132013 4.740894 4.163710 5.122269 35 H 4.573339 3.848958 4.086575 5.597083 5.005705 36 H 3.398194 2.998778 5.344251 4.179514 3.846820 37 H 4.559792 4.625169 4.298082 5.519355 5.571654 38 H 4.022769 2.918533 4.926473 5.081354 4.236777 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660737 4.801622 7.060728 4.346285 5.358938 43 H 7.565809 8.337010 2.207954 8.900171 9.581540 44 H 5.748218 4.895789 7.966434 6.310730 5.522878 45 H 9.241565 9.551489 2.739008 10.604808 10.885634 46 H 7.313437 6.601671 2.664370 8.576626 7.966102 47 H 11.237182 11.178213 4.653450 12.602204 12.552813 48 H 9.734354 8.808968 4.626268 10.970957 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043309 8.835298 0.000000 24 C 7.775654 2.538227 9.791866 0.000000 25 C 2.087989 7.680941 5.595091 7.925368 0.000000 26 C 8.844690 3.029944 11.092071 1.398755 9.069883 27 C 7.889212 3.766726 9.742776 1.398227 7.678686 28 C 9.864765 4.410949 12.192864 2.419302 9.875384 29 C 9.015218 4.948614 10.974840 2.418631 8.610380 30 C 9.945655 5.212613 12.144152 2.795255 9.669840 31 C 11.167795 6.623555 13.418102 4.229659 10.739250 32 H 4.940911 4.218813 4.815517 5.690457 6.035509 33 H 3.203848 3.832673 6.120534 4.605616 3.871772 34 H 2.648081 4.578736 5.108107 5.994932 4.136968 35 H 6.393207 4.854217 5.749667 4.886787 6.519109 36 H 6.153590 5.777889 4.341761 6.391558 6.577655 37 H 7.003248 4.628218 5.943321 5.360823 7.591878 38 H 3.702626 5.675484 5.133692 5.598715 3.171080 39 H 4.708116 7.286806 3.369636 7.427934 4.306947 40 H 4.986896 8.486819 2.159289 9.959130 6.266774 41 H 5.781241 9.433180 2.138943 9.846518 5.544533 42 H 1.080659 6.923246 5.139266 8.155101 3.146952 43 H 7.607695 1.079181 9.805854 2.942459 8.489484 44 H 3.132014 8.509072 6.182848 8.500614 1.080530 45 H 9.029467 2.734907 11.337362 2.159061 9.482323 46 H 7.255381 4.024909 8.833427 2.140989 6.933418 47 H 10.735281 5.073702 13.185213 3.402323 10.807150 48 H 9.313704 5.888651 11.124703 3.401640 8.674781 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709574 4.866095 6.793955 6.099928 6.965691 34 H 7.037261 6.422633 8.245248 7.725866 8.553178 35 H 6.208875 4.685977 7.148643 5.868608 7.006726 36 H 7.673288 6.362464 8.730102 7.598728 8.701651 37 H 6.500632 5.568188 7.600440 6.816568 7.742330 38 H 6.934375 5.214789 7.774875 6.282915 7.495159 39 H 8.815334 7.018249 9.696785 8.090652 9.378234 40 H 11.126208 10.208072 12.358849 11.536317 12.551051 41 H 11.224215 9.494972 12.156479 10.573949 11.864476 42 H 9.154308 8.433559 10.255822 9.616178 10.469739 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644640 8.103560 10.338565 8.912520 10.006115 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282729 3.277211 0.000000 34 H 9.915838 2.613038 1.778631 0.000000 35 H 8.253180 3.057151 4.231619 4.726587 0.000000 36 H 9.984727 2.502766 4.713977 4.540449 1.774279 37 H 9.057426 2.480725 4.851978 4.875152 1.772862 38 H 8.660185 4.038193 2.586021 3.467530 3.459953 39 H 10.528903 4.291890 4.529121 4.591823 3.529981 40 H 13.912162 4.480255 6.133128 4.639569 6.470642 41 H 13.013094 5.771301 6.598841 6.124999 5.566016 42 H 11.739037 4.899321 3.588776 2.548361 6.825080 43 H 6.630671 5.153877 4.677173 5.364095 5.908642 44 H 10.977095 6.968151 4.766740 5.188991 7.119655 45 H 4.581282 6.841828 5.931446 7.069511 6.667509 46 H 4.598915 5.560683 4.360168 5.905375 3.838097 47 H 2.670947 8.953421 7.691465 9.091729 8.164376 48 H 2.672875 8.037527 6.577132 8.241425 6.090518 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128704 4.680005 2.435971 0.000000 40 H 4.990802 6.172180 6.056492 4.945695 0.000000 41 H 4.505568 6.271614 4.790544 2.501493 4.290932 42 H 6.420802 7.176781 4.530116 5.371940 4.624074 43 H 6.813186 5.588180 6.670879 8.347802 9.325433 44 H 7.261054 8.340702 3.696198 4.694896 7.081779 45 H 7.979213 6.701720 7.471957 9.321992 11.165785 46 H 5.535909 4.965281 4.288088 5.996059 9.448513 47 H 9.713296 8.508975 8.810408 10.755612 13.263513 48 H 7.846790 7.236312 6.354711 8.060400 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240429 0.000000 43 H 10.477868 7.589891 0.000000 44 H 5.812866 4.161989 9.319758 0.000000 45 H 11.661209 9.215383 2.264163 10.139467 0.000000 46 H 8.474610 7.866760 4.773334 7.333011 4.286455 47 H 13.207981 11.078393 4.708019 11.277669 2.455119 48 H 10.516635 10.006894 6.327839 8.855387 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993809441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3575 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3368 1631. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000000952 -0.000000723 2 9 0.000000106 -0.000000842 -0.000000295 3 9 -0.000000057 0.000000200 -0.000000088 4 8 -0.000000073 0.000000500 0.000000169 5 7 -0.000000050 -0.000000286 0.000000823 6 7 0.000000002 -0.000000068 -0.000000390 7 7 -0.000000239 -0.000000065 0.000001459 8 7 -0.000000324 -0.000000265 0.000001631 9 7 -0.000000131 0.000001027 0.000000045 10 6 -0.000000045 -0.000000015 0.000000144 11 6 0.000000091 -0.000000128 -0.000000496 12 6 -0.000000041 -0.000000333 0.000000406 13 6 -0.000000057 0.000000014 -0.000000001 14 6 0.000000074 0.000000321 -0.000000914 15 6 0.000000102 -0.000000332 -0.000000546 16 6 0.000000109 -0.000000366 -0.000000128 17 6 -0.000000004 0.000000523 0.000000164 18 6 0.000000114 -0.000000291 -0.000000558 19 6 0.000000093 -0.000000328 -0.000000135 20 6 -0.000000102 0.000000581 0.000000030 21 6 0.000000202 -0.000000997 0.000001179 22 6 0.000000160 -0.000000807 -0.000000551 23 6 0.000000008 0.000000143 0.000000011 24 6 -0.000000003 -0.000000002 -0.000000434 25 6 -0.000000074 0.000000027 0.000001479 26 6 0.000000115 -0.000000265 -0.000000438 27 6 0.000000005 0.000000531 -0.000000178 28 6 0.000000102 0.000000051 -0.000000460 29 6 -0.000000029 0.000000768 0.000000015 30 6 -0.000000091 0.000000514 -0.000000148 31 6 -0.000000156 0.000000791 0.000000001 32 1 0.000000157 -0.000000463 -0.000000709 33 1 -0.000000064 -0.000000478 0.000000449 34 1 0.000000096 -0.000000822 0.000000220 35 1 0.000000017 0.000000641 -0.000000783 36 1 0.000000068 0.000000448 -0.000000931 37 1 0.000000131 0.000000215 -0.000001313 38 1 -0.000000102 0.000000456 0.000000534 39 1 -0.000000123 0.000000848 0.000000160 40 1 0.000000109 -0.000000666 -0.000000245 41 1 -0.000000136 0.000000958 0.000000116 42 1 -0.000000049 -0.000001034 0.000001100 43 1 0.000000238 -0.000001095 -0.000000604 44 1 -0.000000282 0.000000363 0.000001887 45 1 0.000000143 -0.000000695 -0.000000562 46 1 -0.000000057 0.000000693 -0.000000096 47 1 0.000000059 -0.000000194 -0.000000406 48 1 -0.000000147 0.000001176 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000528 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 0.000000050 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 42 74 76 111 DE= 1.59D-11 DEPred=-2.69D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00312 0.00324 0.00454 0.00556 Eigenvalues --- 0.00941 0.01054 0.01182 0.01534 0.01701 Eigenvalues --- 0.01860 0.01943 0.02031 0.02108 0.02124 Eigenvalues --- 0.02173 0.02190 0.02202 0.02215 0.02229 Eigenvalues --- 0.02235 0.02236 0.02262 0.02272 0.02297 Eigenvalues --- 0.02304 0.02317 0.02356 0.02435 0.02509 Eigenvalues --- 0.02566 0.02950 0.03029 0.03920 0.04889 Eigenvalues --- 0.04969 0.05105 0.05512 0.05603 0.05688 Eigenvalues --- 0.05826 0.05946 0.06457 0.06606 0.07281 Eigenvalues --- 0.08343 0.08430 0.09023 0.09454 0.12365 Eigenvalues --- 0.14369 0.15086 0.15346 0.15962 0.15996 Eigenvalues --- 0.16002 0.16003 0.16007 0.16013 0.16022 Eigenvalues --- 0.16043 0.16059 0.16131 0.16832 0.17092 Eigenvalues --- 0.17995 0.19304 0.20763 0.22027 0.22233 Eigenvalues --- 0.22795 0.23181 0.23238 0.24064 0.24178 Eigenvalues --- 0.24459 0.24732 0.24888 0.25038 0.25188 Eigenvalues --- 0.25498 0.25817 0.26313 0.27042 0.27555 Eigenvalues --- 0.27968 0.28840 0.29529 0.30749 0.31887 Eigenvalues --- 0.32367 0.32748 0.34170 0.34565 0.34641 Eigenvalues --- 0.34788 0.34805 0.34979 0.35199 0.35287 Eigenvalues --- 0.35514 0.35554 0.35584 0.35662 0.35686 Eigenvalues --- 0.35751 0.35846 0.35981 0.35994 0.36207 Eigenvalues --- 0.36656 0.40573 0.42460 0.42638 0.42858 Eigenvalues --- 0.43350 0.44537 0.45377 0.46335 0.46871 Eigenvalues --- 0.47016 0.47280 0.47709 0.48149 0.48271 Eigenvalues --- 0.49016 0.49782 0.50226 0.51615 0.52304 Eigenvalues --- 0.52941 0.53665 0.55288 0.56715 0.61605 Eigenvalues --- 0.64027 0.67004 1.30098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.16041623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54435514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 0.00000 -0.00001 -0.00001 3.13123 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 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0.00000 -0.00703 D29 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89722 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26637 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 0.00000 0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 0.00000 0.00000 -0.00000 -0.00000 1.14112 D44 -0.96059 -0.00000 0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 -0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 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D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00001 0.00001 -3.13286 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13772 D88 0.00226 0.00000 0.00000 0.00001 0.00001 0.00227 D89 -3.02257 0.00000 0.00000 0.00009 0.00009 -3.02248 D90 0.11998 0.00000 0.00000 0.00009 0.00009 0.12007 D91 0.12572 0.00000 0.00000 0.00010 0.00010 0.12582 D92 -3.01491 0.00000 0.00000 0.00010 0.00010 -3.01482 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00001 0.00001 0.01528 D103 0.00576 -0.00000 0.00000 0.00001 0.00001 0.00576 D104 -3.12727 0.00000 0.00000 0.00001 0.00001 -3.12726 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D106 -0.00428 0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00001 -0.00001 -0.00483 D108 3.13824 0.00000 0.00000 -0.00001 -0.00001 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14038 D111 3.13032 -0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00724 -0.00000 0.00000 -0.00001 -0.00001 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14109 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.279947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759736 2.566679 2 9 0 -3.543448 -1.054993 1.754659 3 9 0 -7.013406 -1.082265 -1.381400 4 8 0 -0.862328 0.244464 -1.287214 5 7 0 -2.099017 2.037838 0.691461 6 7 0 1.536898 -1.035412 0.247061 7 7 0 -1.809532 2.731367 -0.433546 8 7 0 -3.459848 3.749819 0.707931 9 7 0 8.612158 1.017466 -1.643651 10 6 0 -1.548990 -0.227380 -0.153782 11 6 0 -0.892900 -1.582427 0.254284 12 6 0 -1.400882 0.801094 0.990610 13 6 0 -3.031318 -0.457732 -0.478486 14 6 0 -0.803453 -2.536956 -0.940186 15 6 0 0.470510 -1.411104 0.874482 16 6 0 -3.957856 -0.859276 0.478604 17 6 0 -3.517290 -0.278543 -1.772412 18 6 0 2.641098 -0.992002 1.073317 19 6 0 -5.295856 -1.076197 0.211081 20 6 0 -4.853215 -0.484100 -2.093817 21 6 0 -3.086820 2.660117 1.351985 22 6 0 2.395871 -1.350545 2.367416 23 6 0 -5.720539 -0.879309 -1.091541 24 6 0 3.935180 -0.570503 0.506057 25 6 0 -2.652967 3.745237 -0.378329 26 6 0 5.119454 -0.637745 1.247332 27 6 0 3.985932 -0.089263 -0.805763 28 6 0 6.322567 -0.229959 0.699536 29 6 0 5.185162 0.320154 -1.363180 30 6 0 6.361191 0.252958 -0.611899 31 6 0 7.606788 0.676046 -1.183740 32 1 0 -1.543585 -2.021491 1.015042 33 1 0 -0.341144 1.025310 1.121034 34 1 0 -1.805787 0.414242 1.924119 35 1 0 -0.140028 -2.123306 -1.698965 36 1 0 -1.788616 -2.697645 -1.382168 37 1 0 -0.408853 -3.503388 -0.619082 38 1 0 -1.035531 1.201899 -1.363747 39 1 0 -2.814120 0.022665 -2.538478 40 1 0 -5.978579 -1.386702 0.991365 41 1 0 -5.223743 -0.343276 -3.101750 42 1 0 -3.491596 2.291203 2.283587 43 1 0 3.081609 -1.391245 3.199726 44 1 0 -2.680953 4.504517 -1.146609 45 1 0 5.108631 -1.019570 2.261873 46 1 0 3.068321 -0.041126 -1.378658 47 1 0 7.236068 -0.286257 1.280098 48 1 0 5.216697 0.693879 -2.380152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098638 3.575245 6.179240 2.942914 0.000000 6 N 2.557510 5.299353 8.704124 3.122237 4.781447 7 N 5.972416 4.704384 6.520929 2.794751 1.352932 8 N 7.172588 4.918216 6.351544 4.797419 2.187009 9 N 9.349648 12.790714 15.768193 9.512648 11.010140 10 C 3.871299 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355015 2.390540 3.840853 12 C 3.691040 2.935885 6.377609 2.405901 1.451351 13 C 5.018819 2.367685 4.130656 2.419016 2.909610 14 C 3.909397 4.118977 6.393302 2.803603 5.026877 15 C 1.748576 4.124728 7.823435 3.031549 4.304784 16 C 5.218962 1.355860 3.584093 3.730771 3.448748 17 C 6.256460 3.611618 3.608557 2.749142 3.667123 18 C 2.536730 6.222282 9.962089 4.401698 5.638655 19 C 6.514872 2.335384 2.342224 4.862634 4.488626 20 C 7.391059 4.105140 2.351971 4.136253 4.658707 21 C 5.970975 3.764665 6.074117 4.212970 1.341372 22 C 1.717605 5.978154 10.132131 5.149391 5.873157 23 C 7.476091 3.587680 1.340416 4.990328 4.980388 24 C 3.983939 7.597605 11.121867 5.186142 6.576424 25 C 7.105472 5.327739 6.582124 4.035824 2.089622 26 C 4.709789 8.687770 12.422324 6.556213 7.718424 27 C 4.970122 8.011239 11.059062 4.883523 6.617616 28 C 6.082373 9.956516 13.524234 7.469603 8.721585 29 C 6.287464 9.370196 12.278932 6.048440 7.760879 30 C 6.764309 10.267093 13.463090 7.255022 8.744122 31 C 8.194882 11.660122 14.726874 8.480737 9.978653 32 H 2.772962 2.341068 6.045165 3.301370 4.109910 33 H 3.318813 3.870903 7.431226 2.584765 2.073611 34 H 3.408574 2.281849 6.347069 3.351357 2.059489 35 H 4.370556 4.965085 6.959018 2.509499 5.183328 36 H 4.781763 3.951888 5.468811 3.085941 5.178908 37 H 3.809001 4.631950 7.075527 3.833853 5.939643 38 H 5.231715 4.594308 6.399430 0.975981 2.460422 39 H 6.470622 4.486010 4.493740 2.329023 3.873602 40 H 6.910538 2.573424 2.606446 5.833408 5.183475 41 H 8.348632 5.187932 2.590097 4.760244 5.460958 42 H 5.864622 3.388139 6.100456 4.883934 2.130337 43 H 2.453822 6.789157 11.090153 6.193772 6.699917 44 H 8.045495 6.330041 7.073713 4.634137 3.130760 45 H 4.441693 8.667006 12.657850 7.060181 7.985245 46 H 4.893052 7.386548 10.135344 3.942071 5.942126 47 H 6.784520 10.817307 14.517738 8.512154 9.638035 48 H 7.108812 9.843544 12.398694 6.192821 8.047403 6 7 8 9 10 6 N 0.000000 7 N 5.084333 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605814 10.630778 12.598770 0.000000 10 C 3.215011 2.983342 4.495779 10.344965 0.000000 11 C 2.490622 4.463422 5.935306 10.035325 1.559847 12 C 3.543468 2.433345 3.607524 10.356018 1.545744 13 C 4.661409 3.415426 4.392574 11.794251 1.534859 14 C 3.023480 5.387402 7.021129 10.088733 2.551157 15 C 1.293053 4.906078 6.489266 8.861455 2.556738 16 C 5.502450 4.282526 4.641590 12.885317 2.569405 17 C 5.495083 3.710601 4.731078 12.199170 2.548880 18 C 1.379797 5.995183 7.735626 6.861009 4.432522 19 C 6.832971 5.202648 5.187313 14.186484 3.859096 20 C 6.827678 4.728608 5.264725 13.556313 3.840253 21 C 6.021342 2.196511 1.319623 12.187626 3.601373 22 C 2.309340 6.495599 7.940846 7.767777 4.814547 23 C 7.381505 5.363386 5.456890 14.468199 4.325069 24 C 2.456619 6.692303 8.566935 5.386745 5.534369 25 C 6.387541 1.319986 1.353158 11.659538 4.129270 26 C 3.740774 7.885881 9.651222 4.826643 6.826395 27 C 2.828675 6.456153 8.512899 4.829997 5.574901 28 C 4.874025 8.728366 10.560982 3.505541 7.917675 29 C 4.211919 7.456803 9.528289 3.508449 6.863763 30 C 5.066707 8.540201 10.508225 2.591493 7.937982 31 C 6.466827 9.667173 11.640315 1.157089 9.257714 32 H 3.324383 4.975821 6.088875 10.929000 2.141264 33 H 2.921891 2.735601 4.161720 9.370441 2.157146 34 H 4.010930 3.305702 3.916772 11.028438 2.189815 35 H 2.789733 5.287379 7.162956 9.298832 2.822641 36 H 4.059119 5.511306 6.980782 11.047467 2.769217 37 H 3.259917 6.392847 7.979883 10.142313 3.499807 38 H 3.770630 1.950288 4.081796 9.653511 1.941776 39 H 5.273529 3.574493 4.984758 11.504355 2.711061 40 H 7.560409 6.030739 5.727843 15.020417 4.719814 41 H 7.576269 5.313151 5.863311 13.978907 4.712511 42 H 6.363926 3.225817 2.147385 12.788529 4.007211 43 H 3.351265 7.356620 8.685058 7.736095 5.834641 44 H 7.100943 2.100451 2.148387 11.829663 4.965672 45 H 4.100854 8.318401 9.928778 5.628262 7.126491 46 H 2.444754 5.689763 7.832120 5.650219 4.780646 47 H 5.840286 9.688422 11.446392 3.484483 8.901501 48 H 4.840828 7.570239 9.703476 3.489456 7.181919 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507608 2.899899 3.873272 2.486673 0.000000 16 C 3.157091 3.091456 1.391306 3.844195 4.480140 17 C 3.563009 3.644049 1.393744 3.627387 4.918464 18 C 3.675399 4.422627 5.905069 4.278552 2.219602 19 C 4.432173 4.393486 2.446658 4.862192 5.814055 20 C 4.733285 4.804583 2.435015 4.684618 6.165402 21 C 4.900756 2.535537 3.615894 6.121877 5.427471 22 C 3.916007 4.576076 6.192790 4.752207 2.437116 23 C 5.060802 5.081195 2.790246 5.191188 6.517449 24 C 4.939406 5.530789 7.036628 5.330403 3.584172 25 C 5.646418 3.479898 4.221153 6.572848 6.157394 26 C 6.166602 6.682136 8.333423 6.593411 4.727556 27 C 5.211165 5.747822 7.034535 5.380287 4.114448 28 C 7.354617 7.797401 9.430524 7.667535 5.972628 29 C 6.571061 7.010535 8.300502 6.648723 5.498394 30 C 7.532646 7.944700 9.420303 7.695682 6.299092 31 C 8.911415 9.267230 10.721574 9.006379 7.714852 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579862 34 H 2.758332 1.088596 2.834568 4.233023 3.100831 35 H 2.162070 4.168414 3.552923 1.089489 2.739090 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769921 3.755744 39 H 3.750590 3.880419 2.126387 3.626152 4.949018 40 H 5.142540 5.073634 3.421957 5.642330 6.450194 41 H 5.617353 5.715878 3.420722 5.387351 7.026748 42 H 5.086875 2.874596 3.923971 6.397651 5.602762 43 H 4.950646 5.457038 7.195037 5.791824 3.496425 44 H 6.496962 4.463365 5.019270 7.290402 7.000793 45 H 6.353393 6.877840 8.607207 6.892633 4.856987 46 H 4.553392 5.128015 6.179763 4.627317 3.701635 47 H 8.295329 8.709939 10.418313 8.638820 6.870414 48 H 7.031998 7.427373 8.542382 6.982407 6.127797 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821505 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729293 4.310787 6.798873 4.487934 4.987966 22 C 6.646713 7.297454 1.365057 7.992979 8.555850 23 C 2.360680 2.383025 8.638071 1.384177 1.383112 24 C 7.898365 7.798460 1.474481 9.249582 9.165298 25 C 4.861955 4.345265 7.250919 5.529783 5.066683 26 C 9.112496 9.156486 2.509588 10.475913 10.518603 27 C 8.083705 7.567601 2.480818 9.389335 8.941225 28 C 10.302037 10.145722 3.778047 11.659437 11.522392 29 C 9.400958 8.732616 3.759061 10.690175 10.097012 30 C 10.435948 9.960607 4.269540 11.761408 11.335883 31 C 11.783955 11.180470 5.703926 13.095576 12.546946 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600777 5.458344 5.742157 34 H 2.888384 4.132013 4.740903 4.163711 5.122269 35 H 4.573334 3.848953 4.086570 5.597077 5.005700 36 H 3.398188 2.998776 5.344247 4.179506 3.846816 37 H 4.559788 4.625168 4.298077 5.519350 5.571651 38 H 4.022771 2.918535 4.926467 5.081356 4.236780 39 H 3.344956 1.082604 6.620726 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927919 3.393704 1.083075 42 H 3.660721 4.801602 7.060745 4.346265 5.358916 43 H 7.565815 8.337009 2.207954 8.900178 9.581541 44 H 5.748224 4.895790 7.966431 6.310739 5.522882 45 H 9.241588 9.551497 2.739005 10.604825 10.885639 46 H 7.313409 6.601642 2.664370 8.576602 7.966078 47 H 11.237201 11.178220 4.653449 12.602219 12.552817 48 H 9.734331 8.808944 4.626268 10.970936 10.142620 21 22 23 24 25 21 C 0.000000 22 C 6.868508 0.000000 23 C 5.043296 8.835302 0.000000 24 C 7.775666 2.538227 9.791863 0.000000 25 C 2.087989 7.680942 5.595095 7.925366 0.000000 26 C 8.844760 3.029947 11.092075 1.398755 9.069941 27 C 7.889156 3.766721 9.742763 1.398227 7.678612 28 C 9.864826 4.410950 12.192868 2.419302 9.875434 29 C 9.015167 4.948609 10.974826 2.418631 8.610307 30 C 9.945661 5.212610 12.144146 2.795254 9.669830 31 C 11.167797 6.623552 13.418095 4.229658 10.739236 32 H 4.940907 4.218815 4.815518 5.690457 6.035508 33 H 3.203852 3.832676 6.120535 4.605623 3.871771 34 H 2.648082 4.578745 5.108108 5.994941 4.136968 35 H 6.393200 4.854214 5.749660 4.886782 6.519105 36 H 6.153580 5.777887 4.341755 6.391554 6.577653 37 H 7.003243 4.628216 5.943317 5.360818 7.591875 38 H 3.702619 5.675479 5.133695 5.598709 3.171075 39 H 4.708102 7.286803 3.369637 7.427926 4.306943 40 H 4.986889 8.486826 2.159289 9.959132 6.266781 41 H 5.781225 9.433180 2.138943 9.846511 5.544533 42 H 1.080659 6.923266 5.139243 8.155120 3.146952 43 H 7.607706 1.079182 9.805858 2.942457 8.489480 44 H 3.132015 8.509069 6.182855 8.500609 1.080530 45 H 9.029585 2.734914 11.337372 2.159060 9.482429 46 H 7.255266 4.024902 8.833405 2.140990 6.933278 47 H 10.735376 5.073705 13.185221 3.402323 10.807235 48 H 9.313610 5.888644 11.124683 3.401640 8.674658 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809171 6.133873 8.073753 7.511011 8.384840 33 H 5.709627 4.866047 6.793998 6.099887 6.965693 34 H 7.037306 6.422599 8.245286 7.725837 8.553182 35 H 6.208842 4.686010 7.148616 5.868637 7.006725 36 H 7.673258 6.362492 8.730077 7.598753 8.701651 37 H 6.500584 5.568234 7.600402 6.816609 7.742331 38 H 6.934397 5.214742 7.774893 6.282873 7.495149 39 H 8.815333 7.018229 9.696783 8.090633 9.378224 40 H 11.126221 10.208060 12.358859 11.536305 12.551050 41 H 11.224213 9.494957 12.156475 10.573933 11.864466 42 H 9.154384 8.433512 10.255890 9.616136 10.469751 43 H 2.921031 4.307771 4.254803 5.307912 5.290326 44 H 9.644696 8.103478 10.338612 8.912439 10.006100 45 H 1.084067 3.396515 2.130264 3.865453 3.383312 46 H 3.385104 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282729 3.277209 0.000000 34 H 9.915840 2.613038 1.778631 0.000000 35 H 8.253181 3.057151 4.231622 4.726588 0.000000 36 H 9.984727 2.502766 4.713978 4.540448 1.774279 37 H 9.057429 2.480725 4.851979 4.875153 1.772862 38 H 8.660173 4.038193 2.586019 3.467529 3.459954 39 H 10.528892 4.291891 4.529120 4.591822 3.529977 40 H 13.912160 4.480255 6.133130 4.639571 6.470636 41 H 13.013082 5.771303 6.598841 6.124999 5.566010 42 H 11.739047 4.899315 3.588783 2.548363 6.825072 43 H 6.630665 5.153879 4.677172 5.364102 5.908640 44 H 10.977075 6.968151 4.766738 5.188992 7.119651 45 H 4.581282 6.841814 5.931535 7.069588 6.667451 46 H 4.598915 5.560694 4.360069 5.905304 3.838173 47 H 2.670946 8.953413 7.691532 9.091788 8.164335 48 H 2.672874 8.037536 6.577062 8.241372 6.090571 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128705 4.680004 2.435973 0.000000 40 H 4.990793 6.172175 6.056495 4.945695 0.000000 41 H 4.505565 6.271612 4.790547 2.501494 4.290932 42 H 6.420787 7.176773 4.530109 5.371922 4.624057 43 H 6.813187 5.588181 6.670871 8.347798 9.325442 44 H 7.261053 8.340700 3.696194 4.694894 7.081789 45 H 7.979160 6.701633 7.471999 9.321996 11.165805 46 H 5.535967 4.965375 4.287999 5.996029 9.448490 47 H 9.713257 8.508915 8.810441 10.755614 13.263530 48 H 7.846835 7.236383 6.354645 8.060374 11.875611 41 42 43 44 45 41 H 0.000000 42 H 6.240406 0.000000 43 H 10.477867 7.589911 0.000000 44 H 5.812870 4.161989 9.319751 0.000000 45 H 11.661209 9.215509 2.264185 10.139572 0.000000 46 H 8.474589 7.866658 4.773321 7.332862 4.286454 47 H 13.207980 11.078496 4.708026 11.277754 2.455121 48 H 10.516615 10.006811 6.327826 8.855250 4.949342 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2998228049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1614 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2430 767. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000001142 -0.000000737 2 9 0.000000181 -0.000000806 -0.000000150 3 9 0.000000028 0.000000223 -0.000000054 4 8 -0.000000030 0.000000391 0.000000249 5 7 -0.000000327 -0.000000412 0.000000763 6 7 0.000000005 -0.000000072 -0.000000326 7 7 0.000000128 0.000000367 0.000001278 8 7 0.000000226 -0.000000436 0.000001810 9 7 -0.000000228 0.000000989 0.000000091 10 6 0.000000059 -0.000000030 -0.000000132 11 6 0.000000079 -0.000000051 -0.000000570 12 6 0.000000051 -0.000000512 0.000000343 13 6 0.000000013 0.000000007 0.000000081 14 6 0.000000073 0.000000302 -0.000000904 15 6 0.000000055 -0.000000239 -0.000000576 16 6 0.000000037 -0.000000383 -0.000000143 17 6 -0.000000114 0.000000548 0.000000025 18 6 0.000000190 -0.000000366 -0.000000382 19 6 -0.000000014 -0.000000327 -0.000000220 20 6 -0.000000091 0.000000576 0.000000068 21 6 -0.000000215 -0.000000484 0.000001269 22 6 0.000000157 -0.000000674 -0.000000648 23 6 -0.000000030 0.000000133 -0.000000027 24 6 0.000000093 -0.000000076 -0.000000309 25 6 -0.000000554 -0.000000263 0.000001434 26 6 0.000000026 -0.000000216 -0.000000516 27 6 -0.000000038 0.000000473 -0.000000138 28 6 -0.000000074 -0.000000030 -0.000000252 29 6 -0.000000140 0.000000748 -0.000000122 30 6 -0.000000098 0.000000506 -0.000000132 31 6 0.000000198 0.000000924 -0.000000165 32 1 0.000000144 -0.000000494 -0.000000637 33 1 0.000000042 -0.000000446 0.000000469 34 1 -0.000000023 -0.000000861 0.000000337 35 1 0.000000013 0.000000649 -0.000000770 36 1 0.000000038 0.000000430 -0.000000955 37 1 0.000000143 0.000000192 -0.000001315 38 1 -0.000000111 0.000000536 0.000000526 39 1 -0.000000130 0.000000860 0.000000163 40 1 0.000000114 -0.000000665 -0.000000238 41 1 -0.000000109 0.000000961 0.000000153 42 1 -0.000000016 -0.000001084 0.000001088 43 1 0.000000195 -0.000001100 -0.000000644 44 1 -0.000000252 0.000000293 0.000001934 45 1 0.000000148 -0.000000605 -0.000000531 46 1 -0.000000072 0.000000650 -0.000000146 47 1 0.000000081 -0.000000138 -0.000000377 48 1 -0.000000119 0.000001152 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000059 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 42 74 76 112 DE= 7.28D-12 DEPred=-3.28D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00303 0.00327 0.00466 0.00553 Eigenvalues --- 0.00951 0.01047 0.01200 0.01538 0.01708 Eigenvalues --- 0.01861 0.01943 0.02033 0.02107 0.02124 Eigenvalues --- 0.02174 0.02193 0.02204 0.02215 0.02230 Eigenvalues --- 0.02235 0.02237 0.02263 0.02272 0.02298 Eigenvalues --- 0.02305 0.02317 0.02357 0.02445 0.02515 Eigenvalues --- 0.02566 0.02949 0.02999 0.03918 0.04873 Eigenvalues --- 0.04957 0.05107 0.05514 0.05603 0.05693 Eigenvalues --- 0.05817 0.05925 0.06468 0.06618 0.07302 Eigenvalues --- 0.08025 0.08376 0.08675 0.09461 0.12418 Eigenvalues --- 0.14461 0.15211 0.15293 0.15971 0.15997 Eigenvalues --- 0.16002 0.16003 0.16009 0.16013 0.16027 Eigenvalues --- 0.16045 0.16078 0.16129 0.16832 0.17100 Eigenvalues --- 0.17990 0.19241 0.20961 0.22022 0.22256 Eigenvalues --- 0.22825 0.23185 0.23260 0.24078 0.24200 Eigenvalues --- 0.24443 0.24742 0.24893 0.25036 0.25236 Eigenvalues --- 0.25507 0.25858 0.26351 0.27094 0.27583 Eigenvalues --- 0.28135 0.28813 0.29554 0.30576 0.31885 Eigenvalues --- 0.32403 0.32772 0.34214 0.34568 0.34652 Eigenvalues --- 0.34787 0.34817 0.34992 0.35201 0.35333 Eigenvalues --- 0.35515 0.35555 0.35584 0.35660 0.35699 Eigenvalues --- 0.35759 0.35840 0.35988 0.35992 0.36205 Eigenvalues --- 0.36693 0.40722 0.42603 0.42669 0.42947 Eigenvalues --- 0.43310 0.44678 0.45349 0.46370 0.46806 Eigenvalues --- 0.47037 0.47166 0.47720 0.48131 0.48289 Eigenvalues --- 0.49080 0.49838 0.50265 0.51455 0.52223 Eigenvalues --- 0.52965 0.53681 0.55291 0.56738 0.61577 Eigenvalues --- 0.64016 0.67065 1.30153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.62221832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48650 0.51350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 -0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 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3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.972496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759749 2.566670 2 9 0 -3.543446 -1.055000 1.754655 3 9 0 -7.013408 -1.082256 -1.381400 4 8 0 -0.862329 0.244469 -1.287215 5 7 0 -2.099018 2.037834 0.691469 6 7 0 1.536898 -1.035413 0.247056 7 7 0 -1.809538 2.731367 -0.433537 8 7 0 -3.459841 3.749821 0.707956 9 7 0 8.612162 1.017461 -1.643650 10 6 0 -1.548990 -0.227379 -0.153784 11 6 0 -0.892900 -1.582428 0.254275 12 6 0 -1.400881 0.801089 0.990611 13 6 0 -3.031319 -0.457731 -0.478488 14 6 0 -0.803454 -2.536952 -0.940199 15 6 0 0.470510 -1.411109 0.874474 16 6 0 -3.957856 -0.859277 0.478602 17 6 0 -3.517293 -0.278536 -1.772413 18 6 0 2.641097 -0.992005 1.073313 19 6 0 -5.295857 -1.076197 0.211080 20 6 0 -4.853218 -0.484090 -2.093817 21 6 0 -3.086813 2.660115 1.352004 22 6 0 2.395869 -1.350553 2.367411 23 6 0 -5.720541 -0.879303 -1.091542 24 6 0 3.935180 -0.570504 0.506056 25 6 0 -2.652970 3.745239 -0.378310 26 6 0 5.119445 -0.637693 1.247350 27 6 0 3.985942 -0.089315 -0.805782 28 6 0 6.322558 -0.229909 0.699555 29 6 0 5.185173 0.320101 -1.363200 30 6 0 6.361193 0.252956 -0.611899 31 6 0 7.606791 0.676042 -1.183740 32 1 0 -1.543585 -2.021496 1.015031 33 1 0 -0.341144 1.025305 1.121036 34 1 0 -1.805786 0.414232 1.924118 35 1 0 -0.140029 -2.123298 -1.698977 36 1 0 -1.788616 -2.697640 -1.382182 37 1 0 -0.408853 -3.503386 -0.619100 38 1 0 -1.035533 1.201904 -1.363745 39 1 0 -2.814124 0.022675 -2.538478 40 1 0 -5.978578 -1.386704 0.991363 41 1 0 -5.223747 -0.343262 -3.101749 42 1 0 -3.491583 2.291199 2.283607 43 1 0 3.081606 -1.391261 3.199721 44 1 0 -2.680958 4.504522 -1.146588 45 1 0 5.108615 -1.019472 2.261909 46 1 0 3.068338 -0.041216 -1.378692 47 1 0 7.236052 -0.286165 1.280133 48 1 0 5.216715 0.693786 -2.380186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629869 4.257932 6.293239 0.000000 5 N 5.098639 3.575243 6.179238 2.942915 0.000000 6 N 2.557510 5.299352 8.704126 3.122239 4.781447 7 N 5.972418 4.704380 6.520923 2.794751 1.352932 8 N 7.172586 4.918218 6.351552 4.797423 2.187009 9 N 9.349649 12.790714 15.768197 9.512651 11.010145 10 C 3.871299 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691040 2.935883 6.377608 2.405901 1.451351 13 C 5.018818 2.367685 4.130656 2.419017 2.909610 14 C 3.909396 4.118978 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031550 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448746 17 C 6.256460 3.611618 3.608557 2.749143 3.667123 18 C 2.536730 6.222280 9.962090 4.401699 5.638654 19 C 6.514870 2.335384 2.342224 4.862634 4.488624 20 C 7.391058 4.105140 2.351971 4.136254 4.658706 21 C 5.970973 3.764667 6.074125 4.212975 1.341372 22 C 1.717605 5.978150 10.132130 5.149392 5.873155 23 C 7.476089 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597603 11.121869 5.186144 6.576423 25 C 7.105473 5.327737 6.582122 4.035826 2.089622 26 C 4.709789 8.687760 12.422322 6.556207 7.718397 27 C 4.970123 8.011247 11.059068 4.883536 6.617648 28 C 6.082373 9.956508 13.524233 7.469598 8.721563 29 C 6.287465 9.370203 12.278938 6.048452 7.760909 30 C 6.764310 10.267093 13.463093 7.255025 8.744125 31 C 8.194883 11.660122 14.726877 8.480740 9.978657 32 H 2.772961 2.341069 6.045165 3.301370 4.109910 33 H 3.318814 3.870902 7.431225 2.584766 2.073611 34 H 3.408573 2.281846 6.347067 3.351357 2.059488 35 H 4.370557 4.965086 6.959021 2.509499 5.183328 36 H 4.781763 3.951891 5.468814 3.085940 5.178908 37 H 3.809000 4.631952 7.075530 3.833853 5.939644 38 H 5.231717 4.594307 6.399429 0.975981 2.460423 39 H 6.470623 4.486010 4.493740 2.329025 3.873603 40 H 6.910535 2.573424 2.606446 5.833408 5.183472 41 H 8.348632 5.187932 2.590097 4.760245 5.460957 42 H 5.864617 3.388145 6.100470 4.883939 2.130337 43 H 2.453822 6.789153 11.090152 6.193773 6.699916 44 H 8.045497 6.330038 7.073709 4.634139 3.130760 45 H 4.441693 8.666990 12.657847 7.060169 7.985197 46 H 4.893054 7.386563 10.135353 3.942096 5.942186 47 H 6.784520 10.817294 14.517735 8.512145 9.637998 48 H 7.108813 9.843556 12.398703 6.192839 8.047452 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933851 2.250279 0.000000 9 N 7.605814 10.630788 12.598773 0.000000 10 C 3.215012 2.983341 4.495783 10.344967 0.000000 11 C 2.490622 4.463422 5.935309 10.035325 1.559847 12 C 3.543468 2.433345 3.607524 10.356021 1.545744 13 C 4.661409 3.415423 4.392581 11.794254 1.534859 14 C 3.023482 5.387402 7.021134 10.088732 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502450 4.282522 4.641595 12.885319 2.569405 17 C 5.495085 3.710597 4.731087 12.199174 2.548880 18 C 1.379797 5.995185 7.735621 6.861010 4.432522 19 C 6.832971 5.202643 5.187320 14.186486 3.859096 20 C 6.827681 4.728603 5.264735 13.556317 3.840253 21 C 6.021340 2.196512 1.319623 12.187627 3.601377 22 C 2.309339 6.495600 7.940840 7.767779 4.814546 23 C 7.381506 5.363381 5.456898 14.468203 4.325069 24 C 2.456619 6.692306 8.566930 5.386745 5.534370 25 C 6.387543 1.319986 1.353158 11.659547 4.129271 26 C 3.740777 7.885857 9.651185 4.826643 6.826388 27 C 2.828672 6.456191 8.512934 4.829998 5.574912 28 C 4.874027 8.728347 10.560949 3.505542 7.917669 29 C 4.211917 7.456839 9.528322 3.508449 6.863773 30 C 5.066707 8.540209 10.508224 2.591493 7.937984 31 C 6.466827 9.667182 11.640316 1.157089 9.257716 32 H 3.324383 4.975820 6.088878 10.929000 2.141265 33 H 2.921890 2.735603 4.161717 9.370444 2.157146 34 H 4.010929 3.305702 3.916771 11.028440 2.189815 35 H 2.789735 5.287379 7.162961 9.298832 2.822641 36 H 4.059120 5.511305 6.980789 11.047466 2.769218 37 H 3.259917 6.392847 7.979888 10.142310 3.499807 38 H 3.770633 1.950289 4.081800 9.653516 1.941776 39 H 5.273532 3.574490 4.984767 11.504361 2.711061 40 H 7.560409 6.030733 5.727848 15.020419 4.719814 41 H 7.576272 5.313146 5.863322 13.978912 4.712511 42 H 6.363923 3.225817 2.147385 12.788526 4.007216 43 H 3.351265 7.356623 8.685052 7.736099 5.834641 44 H 7.100946 2.100451 2.148387 11.829675 4.965672 45 H 4.100859 8.318357 9.928714 5.628261 7.126478 46 H 2.444748 5.689833 7.832188 5.650219 4.780667 47 H 5.840289 9.688387 11.446339 3.484483 8.901491 48 H 4.840825 7.570298 9.703535 3.489456 7.181935 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675399 4.422625 5.905069 4.278554 2.219602 19 C 4.432173 4.393484 2.446658 4.862194 5.814055 20 C 4.733286 4.804582 2.435015 4.684620 6.165402 21 C 4.900758 2.535537 3.615901 6.121882 5.427471 22 C 3.916007 4.576074 6.192789 4.752209 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517449 24 C 4.939407 5.530787 7.036629 5.330405 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166605 6.682115 8.333418 6.593427 4.727558 27 C 5.211163 5.747845 7.034544 5.380271 4.114446 28 C 7.354619 7.797384 9.430520 7.667548 5.972630 29 C 6.571059 7.010555 8.300510 6.648709 5.498393 30 C 7.532646 7.944702 9.420305 7.695682 6.299093 31 C 8.911415 9.267232 10.721576 9.006379 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416014 2.742486 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450193 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086878 2.874596 3.923981 6.397657 5.602760 43 H 4.950646 5.457037 7.195036 5.791825 3.496425 44 H 6.496963 4.463366 5.019269 7.290403 7.000795 45 H 6.353400 6.877803 8.607197 6.892662 4.856992 46 H 4.553386 5.128060 6.179779 4.627283 3.701632 47 H 8.295333 8.709911 10.418305 8.638840 6.870416 48 H 7.031994 7.427407 8.542395 6.982383 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729299 4.310796 6.798867 4.487941 4.987975 22 C 6.646711 7.297454 1.365057 7.992976 8.555850 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798462 1.474481 9.249582 9.165301 25 C 4.861954 4.345266 7.250919 5.529781 5.066683 26 C 9.112490 9.156484 2.509588 10.475908 10.518602 27 C 8.083713 7.567610 2.480818 9.389342 8.941232 28 C 10.302031 10.145721 3.778048 11.659433 11.522391 29 C 9.400965 8.732624 3.759061 10.690181 10.097020 30 C 10.435949 9.960610 4.269541 11.761409 11.335886 31 C 11.783957 11.180474 5.703927 13.095578 12.546950 32 H 2.732620 3.834485 4.309851 3.952148 4.793977 33 H 4.128556 4.489985 3.600775 5.458343 5.742157 34 H 2.888382 4.132012 4.740901 4.163709 5.122268 35 H 4.573336 3.848955 4.086573 5.597079 5.005702 36 H 3.398190 2.998778 5.344249 4.179509 3.846818 37 H 4.559790 4.625169 4.298080 5.519352 5.571653 38 H 4.022770 2.918534 4.926469 5.081355 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660732 4.801614 7.060737 4.346278 5.358930 43 H 7.565813 8.337010 2.207954 8.900175 9.581541 44 H 5.748222 4.895790 7.966432 6.310735 5.522881 45 H 9.241577 9.551493 2.739007 10.604817 10.885637 46 H 7.313424 6.601657 2.664370 8.576614 7.966090 47 H 11.237192 11.178216 4.653450 12.602212 12.552814 48 H 9.734343 8.808956 4.626268 10.970946 10.142630 21 22 23 24 25 21 C 0.000000 22 C 6.868501 0.000000 23 C 5.043304 8.835300 0.000000 24 C 7.775661 2.538227 9.791865 0.000000 25 C 2.087990 7.680941 5.595094 7.925367 0.000000 26 C 8.844725 3.029946 11.092073 1.398755 9.069911 27 C 7.889187 3.766724 9.742770 1.398227 7.678651 28 C 9.864795 4.410950 12.192866 2.419302 9.875409 29 C 9.015195 4.948611 10.974833 2.418631 8.610346 30 C 9.945659 5.212612 12.144149 2.795255 9.669836 31 C 11.167797 6.623554 13.418099 4.229659 10.739244 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203849 3.832674 6.120534 4.605622 3.871772 34 H 2.648081 4.578742 5.108106 5.994939 4.136968 35 H 6.393204 4.854216 5.749662 4.886785 6.519107 36 H 6.153586 5.777888 4.341757 6.391556 6.577655 37 H 7.003247 4.628217 5.943319 5.360820 7.591877 38 H 3.702623 5.675480 5.133694 5.598712 3.171078 39 H 4.708110 7.286805 3.369636 7.427930 4.306945 40 H 4.986894 8.486823 2.159289 9.959131 6.266778 41 H 5.781235 9.433180 2.138943 9.846514 5.544533 42 H 1.080659 6.923256 5.139257 8.155111 3.146953 43 H 7.607699 1.079181 9.805857 2.942458 8.489481 44 H 3.132015 8.509070 6.182852 8.500612 1.080530 45 H 9.029525 2.734911 11.337367 2.159060 9.482374 46 H 7.255327 4.024906 8.833416 2.140990 6.933351 47 H 10.735327 5.073704 13.185217 3.402323 10.807192 48 H 9.313660 5.888648 11.124693 3.401640 8.674723 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133870 8.073755 7.511008 8.384840 33 H 5.709601 4.866074 6.793978 6.099911 6.965695 34 H 7.037286 6.422619 8.245269 7.725855 8.553183 35 H 6.208859 4.685993 7.148630 5.868622 7.006726 36 H 7.673273 6.362478 8.730090 7.598740 8.701651 37 H 6.500608 5.568209 7.600421 6.816587 7.742330 38 H 6.934385 5.214766 7.774883 6.282894 7.495154 39 H 8.815333 7.018239 9.696784 8.090642 9.378229 40 H 11.126215 10.208066 12.358854 11.536311 12.551051 41 H 11.224214 9.494964 12.156477 10.573941 11.864471 42 H 9.154346 8.433538 10.255856 9.616160 10.469746 43 H 2.921027 4.307776 4.254802 5.307918 5.290329 44 H 9.644667 8.103521 10.338587 8.912481 10.006108 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282732 3.277209 0.000000 34 H 9.915842 2.613037 1.778631 0.000000 35 H 8.253181 3.057151 4.231622 4.726587 0.000000 36 H 9.984727 2.502766 4.713978 4.540448 1.774279 37 H 9.057426 2.480725 4.851979 4.875153 1.772862 38 H 8.660179 4.038193 2.586020 3.467530 3.459954 39 H 10.528897 4.291891 4.529121 4.591822 3.529979 40 H 13.912161 4.480255 6.133128 4.639568 6.470638 41 H 13.013088 5.771303 6.598841 6.124998 5.566012 42 H 11.739043 4.899319 3.588778 2.548362 6.825077 43 H 6.630668 5.153878 4.677172 5.364100 5.908642 44 H 10.977086 6.968151 4.766739 5.188992 7.119653 45 H 4.581282 6.841821 5.931490 7.069551 6.667481 46 H 4.598915 5.560688 4.360123 5.905343 3.838134 47 H 2.670947 8.953417 7.691499 9.091760 8.164357 48 H 2.672875 8.037532 6.577101 8.241403 6.090544 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680005 2.435973 0.000000 40 H 4.990797 6.172177 6.056494 4.945695 0.000000 41 H 4.505567 6.271614 4.790546 2.501493 4.290932 42 H 6.420796 7.176779 4.530113 5.371933 4.624068 43 H 6.813187 5.588181 6.670874 8.347800 9.325438 44 H 7.261055 8.340701 3.696196 4.694895 7.081784 45 H 7.979187 6.701678 7.471976 9.321994 11.165795 46 H 5.535937 4.965325 4.288045 5.996044 9.448502 47 H 9.713277 8.508946 8.810423 10.755612 13.263522 48 H 7.846811 7.236345 6.354679 8.060386 11.875621 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477868 7.589901 0.000000 44 H 5.812868 4.161989 9.319753 0.000000 45 H 11.661209 9.215445 2.264173 10.139517 0.000000 46 H 8.474599 7.866712 4.773328 7.332940 4.286454 47 H 13.207980 11.078444 4.708022 11.277710 2.455120 48 H 10.516624 10.006856 6.327833 8.855322 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995216254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000000959 -0.000000670 2 9 0.000000124 -0.000000860 -0.000000171 3 9 -0.000000022 0.000000202 -0.000000067 4 8 -0.000000090 0.000000483 0.000000177 5 7 -0.000000017 -0.000000337 0.000000815 6 7 0.000000106 -0.000000019 -0.000000481 7 7 -0.000000191 0.000000131 0.000001227 8 7 -0.000000193 -0.000000390 0.000001633 9 7 0.000000029 0.000001086 -0.000000020 10 6 -0.000000001 -0.000000004 -0.000000016 11 6 0.000000055 -0.000000134 -0.000000556 12 6 0.000000019 -0.000000456 0.000000441 13 6 -0.000000029 0.000000041 -0.000000064 14 6 0.000000063 0.000000318 -0.000000922 15 6 0.000000054 -0.000000336 -0.000000497 16 6 0.000000088 -0.000000354 -0.000000174 17 6 -0.000000057 0.000000510 0.000000128 18 6 0.000000079 -0.000000331 -0.000000354 19 6 0.000000056 -0.000000343 -0.000000103 20 6 -0.000000029 0.000000591 0.000000069 21 6 -0.000000081 -0.000000719 0.000001271 22 6 0.000000157 -0.000000803 -0.000000639 23 6 -0.000000025 0.000000167 -0.000000106 24 6 0.000000063 -0.000000026 -0.000000340 25 6 -0.000000119 -0.000000060 0.000001571 26 6 0.000000167 -0.000000245 -0.000000461 27 6 0.000000010 0.000000536 -0.000000237 28 6 0.000000040 0.000000071 -0.000000561 29 6 0.000000124 0.000000787 0.000000042 30 6 0.000000118 0.000000570 -0.000000188 31 6 -0.000000622 0.000000629 0.000000199 32 1 0.000000141 -0.000000474 -0.000000672 33 1 -0.000000007 -0.000000462 0.000000449 34 1 0.000000061 -0.000000837 0.000000288 35 1 0.000000022 0.000000651 -0.000000783 36 1 0.000000066 0.000000449 -0.000000929 37 1 0.000000134 0.000000210 -0.000001302 38 1 -0.000000119 0.000000444 0.000000553 39 1 -0.000000136 0.000000844 0.000000185 40 1 0.000000089 -0.000000672 -0.000000224 41 1 -0.000000127 0.000000954 0.000000144 42 1 -0.000000020 -0.000001057 0.000001092 43 1 0.000000178 -0.000001105 -0.000000667 44 1 -0.000000274 0.000000313 0.000001923 45 1 0.000000139 -0.000000680 -0.000000603 46 1 -0.000000086 0.000000707 -0.000000104 47 1 0.000000005 -0.000000212 -0.000000421 48 1 -0.000000179 0.000001179 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000058 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 42 74 76 113 DE= -6.37D-11 DEPred=-2.97D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00313 0.00325 0.00446 0.00541 Eigenvalues --- 0.00933 0.01031 0.01182 0.01530 0.01685 Eigenvalues --- 0.01860 0.01936 0.02030 0.02101 0.02124 Eigenvalues --- 0.02173 0.02188 0.02201 0.02215 0.02229 Eigenvalues --- 0.02235 0.02236 0.02263 0.02272 0.02297 Eigenvalues --- 0.02304 0.02317 0.02357 0.02418 0.02502 Eigenvalues --- 0.02561 0.02944 0.02954 0.03916 0.04790 Eigenvalues --- 0.04914 0.05109 0.05505 0.05601 0.05688 Eigenvalues --- 0.05790 0.05914 0.06450 0.06626 0.07235 Eigenvalues --- 0.08281 0.08668 0.09387 0.09594 0.12346 Eigenvalues --- 0.14400 0.14992 0.15283 0.15958 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16020 Eigenvalues --- 0.16046 0.16067 0.16135 0.16790 0.17065 Eigenvalues --- 0.17960 0.19243 0.20941 0.22014 0.22248 Eigenvalues --- 0.22805 0.23141 0.23247 0.24085 0.24167 Eigenvalues --- 0.24439 0.24711 0.24896 0.25047 0.25202 Eigenvalues --- 0.25505 0.25858 0.26344 0.27023 0.27476 Eigenvalues --- 0.28025 0.28841 0.29545 0.30901 0.31969 Eigenvalues --- 0.32370 0.32753 0.34188 0.34569 0.34647 Eigenvalues --- 0.34782 0.34802 0.34991 0.35196 0.35293 Eigenvalues --- 0.35512 0.35551 0.35589 0.35662 0.35685 Eigenvalues --- 0.35747 0.35848 0.35976 0.36060 0.36202 Eigenvalues --- 0.36718 0.40517 0.42408 0.42614 0.42900 Eigenvalues --- 0.43338 0.44641 0.45284 0.46394 0.46890 Eigenvalues --- 0.46989 0.47322 0.47730 0.48153 0.48322 Eigenvalues --- 0.49006 0.49837 0.50085 0.51598 0.52164 Eigenvalues --- 0.52946 0.53634 0.55242 0.56711 0.61586 Eigenvalues --- 0.64032 0.67032 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.09281921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50233 0.49767 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 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.831615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759744 2.566674 2 9 0 -3.543447 -1.054994 1.754657 3 9 0 -7.013407 -1.082261 -1.381400 4 8 0 -0.862328 0.244466 -1.287215 5 7 0 -2.099018 2.037836 0.691464 6 7 0 1.536898 -1.035412 0.247059 7 7 0 -1.809537 2.731367 -0.433543 8 7 0 -3.459844 3.749820 0.707944 9 7 0 8.612160 1.017463 -1.643650 10 6 0 -1.548990 -0.227379 -0.153783 11 6 0 -0.892900 -1.582427 0.254280 12 6 0 -1.400881 0.801092 0.990610 13 6 0 -3.031318 -0.457731 -0.478487 14 6 0 -0.803453 -2.536954 -0.940192 15 6 0 0.470510 -1.411107 0.874478 16 6 0 -3.957856 -0.859275 0.478603 17 6 0 -3.517291 -0.278541 -1.772413 18 6 0 2.641098 -0.992004 1.073315 19 6 0 -5.295856 -1.076196 0.211081 20 6 0 -4.853216 -0.484097 -2.093818 21 6 0 -3.086816 2.660117 1.351995 22 6 0 2.395870 -1.350550 2.367413 23 6 0 -5.720540 -0.879306 -1.091541 24 6 0 3.935180 -0.570504 0.506057 25 6 0 -2.652971 3.745237 -0.378320 26 6 0 5.119450 -0.637720 1.247341 27 6 0 3.985937 -0.089287 -0.805771 28 6 0 6.322563 -0.229935 0.699545 29 6 0 5.185167 0.320129 -1.363189 30 6 0 6.361192 0.252957 -0.611899 31 6 0 7.606790 0.676044 -1.183739 32 1 0 -1.543585 -2.021493 1.015036 33 1 0 -0.341144 1.025309 1.121034 34 1 0 -1.805786 0.414238 1.924118 35 1 0 -0.140029 -2.123302 -1.698971 36 1 0 -1.788616 -2.697643 -1.382174 37 1 0 -0.408853 -3.503387 -0.619090 38 1 0 -1.035533 1.201901 -1.363747 39 1 0 -2.814122 0.022668 -2.538479 40 1 0 -5.978578 -1.386700 0.991364 41 1 0 -5.223745 -0.343271 -3.101750 42 1 0 -3.491588 2.291202 2.283599 43 1 0 3.081608 -1.391255 3.199723 44 1 0 -2.680959 4.504519 -1.146599 45 1 0 5.108624 -1.019523 2.261890 46 1 0 3.068329 -0.041169 -1.378674 47 1 0 7.236060 -0.286213 1.280114 48 1 0 5.216706 0.693835 -2.380168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098641 3.575242 6.179239 2.942915 0.000000 6 N 2.557510 5.299353 8.704125 3.122238 4.781447 7 N 5.972420 4.704380 6.520924 2.794752 1.352932 8 N 7.172589 4.918215 6.351549 4.797422 2.187009 9 N 9.349649 12.790713 15.768195 9.512649 11.010143 10 C 3.871300 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840854 12 C 3.691042 2.935883 6.377609 2.405901 1.451351 13 C 5.018819 2.367685 4.130656 2.419017 2.909610 14 C 3.909396 4.118979 6.393303 2.803603 5.026878 15 C 1.748576 4.124728 7.823435 3.031550 4.304785 16 C 5.218962 1.355860 3.584093 3.730771 3.448745 17 C 6.256460 3.611618 3.608557 2.749142 3.667123 18 C 2.536730 6.222281 9.962090 4.401699 5.638656 19 C 6.514871 2.335384 2.342224 4.862634 4.488623 20 C 7.391059 4.105140 2.351971 4.136254 4.658706 21 C 5.970975 3.764664 6.074122 4.212974 1.341372 22 C 1.717605 5.978153 10.132131 5.149392 5.873158 23 C 7.476091 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597605 11.121868 5.186143 6.576424 25 C 7.105475 5.327735 6.582121 4.035826 2.089622 26 C 4.709789 8.687766 12.422323 6.556210 7.718412 27 C 4.970122 8.011243 11.059065 4.883529 6.617632 28 C 6.082373 9.956512 13.524234 7.469601 8.721576 29 C 6.287465 9.370199 12.278935 6.048446 7.760894 30 C 6.764310 10.267093 13.463092 7.255024 8.744124 31 C 8.194882 11.660122 14.726875 8.480738 9.978656 32 H 2.772961 2.341070 6.045165 3.301370 4.109910 33 H 3.318816 3.870902 7.431226 2.584765 2.073611 34 H 3.408575 2.281846 6.347068 3.351357 2.059489 35 H 4.370556 4.965087 6.959019 2.509499 5.183328 36 H 4.781762 3.951891 5.468812 3.085941 5.178908 37 H 3.808999 4.631953 7.075529 3.833853 5.939644 38 H 5.231718 4.594307 6.399429 0.975981 2.460423 39 H 6.470623 4.486010 4.493740 2.329024 3.873604 40 H 6.910537 2.573424 2.606446 5.833408 5.183472 41 H 8.348632 5.187932 2.590097 4.760245 5.460958 42 H 5.864620 3.388140 6.100465 4.883938 2.130337 43 H 2.453822 6.789156 11.090153 6.193773 6.699919 44 H 8.045498 6.330036 7.073708 4.634139 3.130760 45 H 4.441693 8.666999 12.657849 7.060176 7.985223 46 H 4.893053 7.386555 10.135348 3.942083 5.942155 47 H 6.784520 10.817301 14.517737 8.512150 9.638019 48 H 7.108812 9.843549 12.398698 6.192829 8.047427 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605814 10.630785 12.598772 0.000000 10 C 3.215011 2.983342 4.495782 10.344965 0.000000 11 C 2.490622 4.463422 5.935308 10.035324 1.559847 12 C 3.543468 2.433346 3.607524 10.356020 1.545744 13 C 4.661409 3.415423 4.392579 11.794253 1.534859 14 C 3.023481 5.387402 7.021133 10.088732 2.551157 15 C 1.293053 4.906080 6.489267 8.861455 2.556739 16 C 5.502451 4.282522 4.641592 12.885318 2.569405 17 C 5.495084 3.710598 4.731085 12.199172 2.548880 18 C 1.379797 5.995186 7.735624 6.861009 4.432523 19 C 6.832971 5.202643 5.187316 14.186485 3.859096 20 C 6.827680 4.728604 5.264732 13.556315 3.840253 21 C 6.021341 2.196512 1.319623 12.187626 3.601376 22 C 2.309339 6.495602 7.940844 7.767778 4.814547 23 C 7.381506 5.363381 5.456895 14.468201 4.325069 24 C 2.456619 6.692307 8.566933 5.386745 5.534370 25 C 6.387543 1.319986 1.353158 11.659545 4.129270 26 C 3.740775 7.885872 9.651205 4.826643 6.826392 27 C 2.828674 6.456173 8.512917 4.829997 5.574906 28 C 4.874026 8.728359 10.560967 3.505541 7.917672 29 C 4.211918 7.456823 9.528306 3.508449 6.863768 30 C 5.066707 8.540207 10.508225 2.591493 7.937983 31 C 6.466827 9.667179 11.640316 1.157089 9.257715 32 H 3.324383 4.975821 6.088876 10.928999 2.141265 33 H 2.921891 2.735603 4.161718 9.370443 2.157146 34 H 4.010929 3.305702 3.916771 11.028438 2.189815 35 H 2.789735 5.287379 7.162959 9.298832 2.822641 36 H 4.059120 5.511305 6.980787 11.047467 2.769218 37 H 3.259917 6.392847 7.979886 10.142311 3.499807 38 H 3.770632 1.950289 4.081799 9.653514 1.941776 39 H 5.273531 3.574492 4.984765 11.504358 2.711061 40 H 7.560409 6.030733 5.727843 15.020418 4.719814 41 H 7.576270 5.313148 5.863319 13.978910 4.712511 42 H 6.363924 3.225817 2.147385 12.788526 4.007215 43 H 3.351265 7.356625 8.685056 7.736097 5.834642 44 H 7.100946 2.100451 2.148387 11.829673 4.965672 45 H 4.100856 8.318383 9.928748 5.628262 7.126485 46 H 2.444751 5.689798 7.832153 5.650219 4.780656 47 H 5.840287 9.688408 11.446367 3.484483 8.901496 48 H 4.840826 7.570269 9.703505 3.489456 7.181926 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675399 4.422627 5.905069 4.278553 2.219602 19 C 4.432173 4.393484 2.446658 4.862194 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615899 6.121880 5.427471 22 C 3.916007 4.576076 6.192790 4.752208 2.437116 23 C 5.060802 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530788 7.036629 5.330405 3.584172 25 C 5.646418 3.479898 4.221152 6.572849 6.157395 26 C 6.166603 6.682127 8.333421 6.593419 4.727557 27 C 5.211164 5.747832 7.034539 5.380279 4.114447 28 C 7.354618 7.797393 9.430522 7.667541 5.972629 29 C 6.571060 7.010545 8.300506 6.648717 5.498393 30 C 7.532646 7.944701 9.420304 7.695683 6.299092 31 C 8.911415 9.267231 10.721575 9.006379 7.714852 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223483 2.416014 2.742486 3.769921 3.755746 39 H 3.750589 3.880420 2.126387 3.626151 4.949019 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617353 5.715878 3.420722 5.387351 7.026749 42 H 5.086877 2.874596 3.923978 6.397655 5.602761 43 H 4.950646 5.457039 7.195037 5.791824 3.496425 44 H 6.496963 4.463366 5.019268 7.290403 7.000795 45 H 6.353397 6.877823 8.607203 6.892647 4.856990 46 H 4.553389 5.128036 6.179770 4.627301 3.701634 47 H 8.295331 8.709926 10.418309 8.638830 6.870415 48 H 7.031996 7.427389 8.542388 6.982396 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729296 4.310794 6.798870 4.487937 4.987973 22 C 6.646713 7.297454 1.365057 7.992978 8.555850 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798461 1.474481 9.249582 9.165300 25 C 4.861952 4.345266 7.250921 5.529779 5.066683 26 C 9.112493 9.156485 2.509588 10.475911 10.518603 27 C 8.083709 7.567606 2.480818 9.389338 8.941229 28 C 10.302034 10.145722 3.778047 11.659435 11.522392 29 C 9.400961 8.732620 3.759061 10.690178 10.097016 30 C 10.435948 9.960608 4.269541 11.761408 11.335885 31 C 11.783956 11.180472 5.703926 13.095577 12.546948 32 H 2.732621 3.834485 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600777 5.458343 5.742157 34 H 2.888382 4.132013 4.740902 4.163710 5.122269 35 H 4.573336 3.848953 4.086572 5.597079 5.005700 36 H 3.398190 2.998777 5.344249 4.179509 3.846817 37 H 4.559790 4.625168 4.298078 5.519352 5.571651 38 H 4.022770 2.918534 4.926470 5.081355 4.236779 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660727 4.801611 7.060740 4.346273 5.358926 43 H 7.565814 8.337010 2.207954 8.900177 9.581541 44 H 5.748220 4.895789 7.966434 6.310734 5.522880 45 H 9.241583 9.551496 2.739006 10.604821 10.885638 46 H 7.313416 6.601649 2.664370 8.576608 7.966084 47 H 11.237197 11.178218 4.653449 12.602216 12.552816 48 H 9.734337 8.808949 4.626268 10.970941 10.142625 21 22 23 24 25 21 C 0.000000 22 C 6.868505 0.000000 23 C 5.043301 8.835301 0.000000 24 C 7.775663 2.538227 9.791864 0.000000 25 C 2.087990 7.680944 5.595093 7.925369 0.000000 26 C 8.844743 3.029947 11.092075 1.398755 9.069929 27 C 7.889171 3.766722 9.742766 1.398227 7.678632 28 C 9.864811 4.410950 12.192867 2.419302 9.875424 29 C 9.015180 4.948610 10.974830 2.418631 8.610328 30 C 9.945660 5.212611 12.144148 2.795254 9.669835 31 C 11.167797 6.623553 13.418097 4.229658 10.739243 32 H 4.940908 4.218814 4.815518 5.690457 6.035509 33 H 3.203850 3.832677 6.120535 4.605623 3.871772 34 H 2.648081 4.578744 5.108106 5.994940 4.136968 35 H 6.393203 4.854215 5.749661 4.886784 6.519107 36 H 6.153584 5.777888 4.341756 6.391555 6.577655 37 H 7.003245 4.628216 5.943319 5.360819 7.591877 38 H 3.702622 5.675481 5.133694 5.598711 3.171077 39 H 4.708109 7.286804 3.369636 7.427929 4.306945 40 H 4.986890 8.486825 2.159289 9.959132 6.266776 41 H 5.781233 9.433180 2.138943 9.846513 5.544533 42 H 1.080659 6.923261 5.139253 8.155114 3.146953 43 H 7.607703 1.079181 9.805858 2.942457 8.489484 44 H 3.132015 8.509072 6.182851 8.500613 1.080530 45 H 9.029556 2.734912 11.337370 2.159060 9.482405 46 H 7.255295 4.024904 8.833410 2.140990 6.933315 47 H 10.735353 5.073704 13.185219 3.402322 10.807217 48 H 9.313634 5.888646 11.124688 3.401640 8.674691 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809172 6.133871 8.073754 7.511009 8.384840 33 H 5.709615 4.866060 6.793989 6.099899 6.965694 34 H 7.037296 6.422608 8.245278 7.725845 8.553182 35 H 6.208850 4.686002 7.148623 5.868630 7.006726 36 H 7.673265 6.362485 8.730083 7.598747 8.701651 37 H 6.500595 5.568223 7.600411 6.816599 7.742330 38 H 6.934393 5.214755 7.774889 6.282884 7.495152 39 H 8.815334 7.018234 9.696784 8.090638 9.378226 40 H 11.126218 10.208063 12.358857 11.536308 12.551050 41 H 11.224214 9.494960 12.156476 10.573937 11.864469 42 H 9.154364 8.433523 10.255872 9.616146 10.469748 43 H 2.921029 4.307774 4.254802 5.307915 5.290327 44 H 9.644685 8.103501 10.338603 8.912462 10.006107 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282730 3.277210 0.000000 34 H 9.915841 2.613037 1.778631 0.000000 35 H 8.253181 3.057151 4.231622 4.726587 0.000000 36 H 9.984727 2.502766 4.713979 4.540448 1.774279 37 H 9.057427 2.480725 4.851979 4.875153 1.772862 38 H 8.660177 4.038193 2.586020 3.467530 3.459954 39 H 10.528894 4.291891 4.529121 4.591823 3.529977 40 H 13.912161 4.480256 6.133129 4.639569 6.470637 41 H 13.013085 5.771303 6.598841 6.124998 5.566010 42 H 11.739044 4.899317 3.588779 2.548362 6.825076 43 H 6.630666 5.153879 4.677174 5.364102 5.908641 44 H 10.977084 6.968151 4.766739 5.188992 7.119653 45 H 4.581282 6.841818 5.931514 7.069570 6.667466 46 H 4.598915 5.560691 4.360094 5.905322 3.838155 47 H 2.670946 8.953415 7.691516 9.091774 8.164345 48 H 2.672874 8.037534 6.577080 8.241386 6.090558 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128705 4.680004 2.435973 0.000000 40 H 4.990796 6.172177 6.056493 4.945695 0.000000 41 H 4.505565 6.271612 4.790546 2.501493 4.290932 42 H 6.420793 7.176777 4.530112 5.371931 4.624063 43 H 6.813186 5.588180 6.670874 8.347800 9.325441 44 H 7.261054 8.340701 3.696196 4.694896 7.081783 45 H 7.979173 6.701654 7.471990 9.321996 11.165801 46 H 5.535954 4.965352 4.288021 5.996036 9.448496 47 H 9.713267 8.508929 8.810434 10.755614 13.263526 48 H 7.846824 7.236365 6.354662 8.060380 11.875616 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477868 7.589906 0.000000 44 H 5.812868 4.161989 9.319755 0.000000 45 H 11.661209 9.215477 2.264179 10.139549 0.000000 46 H 8.474594 7.866683 4.773325 7.332902 4.286454 47 H 13.207980 11.078469 4.708024 11.277736 2.455120 48 H 10.516620 10.006832 6.327829 8.855287 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2996097996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3130 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 -0.000001031 -0.000000681 2 9 0.000000142 -0.000000849 -0.000000209 3 9 0.000000025 0.000000215 -0.000000064 4 8 -0.000000059 0.000000409 0.000000186 5 7 -0.000000154 -0.000000447 0.000001036 6 7 -0.000000036 -0.000000051 -0.000000391 7 7 -0.000000013 0.000000147 0.000001073 8 7 0.000000046 -0.000000575 0.000001728 9 7 -0.000000216 0.000000994 0.000000091 10 6 0.000000047 -0.000000050 -0.000000038 11 6 0.000000088 -0.000000115 -0.000000536 12 6 0.000000035 -0.000000537 0.000000401 13 6 0.000000038 0.000000039 0.000000063 14 6 0.000000083 0.000000313 -0.000000907 15 6 0.000000181 -0.000000267 -0.000000584 16 6 0.000000004 -0.000000393 -0.000000072 17 6 -0.000000112 0.000000528 0.000000001 18 6 0.000000092 -0.000000297 -0.000000532 19 6 0.000000023 -0.000000327 -0.000000207 20 6 -0.000000113 0.000000575 0.000000075 21 6 -0.000000215 -0.000000455 0.000001147 22 6 0.000000138 -0.000000805 -0.000000554 23 6 -0.000000018 0.000000145 -0.000000014 24 6 0.000000089 -0.000000031 -0.000000329 25 6 -0.000000400 0.000000037 0.000001641 26 6 0.000000046 -0.000000236 -0.000000436 27 6 -0.000000055 0.000000472 -0.000000190 28 6 -0.000000011 -0.000000010 -0.000000239 29 6 -0.000000144 0.000000748 -0.000000126 30 6 -0.000000080 0.000000516 -0.000000144 31 6 0.000000156 0.000000906 -0.000000155 32 1 0.000000120 -0.000000467 -0.000000656 33 1 0.000000041 -0.000000447 0.000000448 34 1 0.000000038 -0.000000840 0.000000299 35 1 0.000000017 0.000000649 -0.000000778 36 1 0.000000050 0.000000446 -0.000000938 37 1 0.000000129 0.000000221 -0.000001312 38 1 -0.000000129 0.000000523 0.000000541 39 1 -0.000000100 0.000000864 0.000000158 40 1 0.000000123 -0.000000662 -0.000000242 41 1 -0.000000116 0.000000962 0.000000137 42 1 0.000000028 -0.000001061 0.000001045 43 1 0.000000221 -0.000001105 -0.000000618 44 1 -0.000000251 0.000000308 0.000001905 45 1 0.000000146 -0.000000615 -0.000000565 46 1 -0.000000067 0.000000650 -0.000000132 47 1 0.000000095 -0.000000140 -0.000000373 48 1 -0.000000132 0.000001147 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000526 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 0.000000047 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 42 74 76 114 DE= 3.55D-11 DEPred=-1.83D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00130 0.00301 0.00325 0.00458 0.00539 Eigenvalues --- 0.00939 0.01031 0.01180 0.01537 0.01702 Eigenvalues --- 0.01860 0.01943 0.02034 0.02103 0.02124 Eigenvalues --- 0.02173 0.02192 0.02202 0.02215 0.02230 Eigenvalues --- 0.02235 0.02237 0.02263 0.02272 0.02298 Eigenvalues --- 0.02304 0.02316 0.02358 0.02428 0.02507 Eigenvalues --- 0.02564 0.02949 0.02951 0.03916 0.04853 Eigenvalues --- 0.04939 0.05098 0.05505 0.05602 0.05693 Eigenvalues --- 0.05762 0.05920 0.06465 0.06626 0.07272 Eigenvalues --- 0.07997 0.08311 0.08703 0.09461 0.12421 Eigenvalues --- 0.14404 0.15145 0.15258 0.15969 0.15996 Eigenvalues --- 0.16002 0.16003 0.16010 0.16012 0.16023 Eigenvalues --- 0.16045 0.16080 0.16130 0.16794 0.17071 Eigenvalues --- 0.17981 0.19247 0.21013 0.22009 0.22243 Eigenvalues --- 0.22831 0.23141 0.23233 0.24087 0.24170 Eigenvalues --- 0.24436 0.24735 0.24894 0.25041 0.25238 Eigenvalues --- 0.25499 0.25861 0.26368 0.27035 0.27531 Eigenvalues --- 0.28065 0.28810 0.29551 0.30598 0.31872 Eigenvalues --- 0.32383 0.32775 0.34234 0.34569 0.34655 Eigenvalues --- 0.34785 0.34814 0.34996 0.35204 0.35317 Eigenvalues --- 0.35515 0.35554 0.35588 0.35661 0.35694 Eigenvalues --- 0.35756 0.35842 0.35981 0.35994 0.36201 Eigenvalues --- 0.36743 0.40649 0.42494 0.42605 0.42891 Eigenvalues --- 0.43319 0.44644 0.45303 0.46412 0.46818 Eigenvalues --- 0.47037 0.47180 0.47749 0.48138 0.48285 Eigenvalues --- 0.49030 0.49869 0.50128 0.51385 0.52201 Eigenvalues --- 0.52991 0.53683 0.55272 0.56712 0.61529 Eigenvalues --- 0.64001 0.67089 1.30188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.17848228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53546 0.46454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 -0.00000 1.89109 A36 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 0.00000 2.12532 A68 2.15670 0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 -0.00000 0.00000 2.09953 A71 2.07497 -0.00000 -0.00000 0.00000 -0.00000 2.07497 A72 2.10714 0.00000 0.00000 -0.00000 0.00000 2.10714 A73 2.07249 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 -0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 -0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 -0.00000 0.00000 0.00000 -3.05642 D43 1.14113 -0.00000 -0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 -0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 -0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 -0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 -0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 -0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 -0.00000 0.00000 -0.00000 0.06541 D50 1.14233 -0.00000 -0.00000 0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 -0.00000 0.00000 -0.00000 -1.99211 D52 -0.97506 0.00000 -0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 -0.00000 0.00000 -0.00000 2.17369 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 -0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 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0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13286 0.00000 -0.00000 -0.00000 -0.00000 -3.13286 D87 3.13772 0.00000 0.00000 0.00000 0.00000 3.13772 D88 0.00227 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02250 -0.00000 -0.00001 0.00000 -0.00001 -3.02251 D90 0.12005 -0.00000 -0.00001 0.00000 -0.00001 0.12003 D91 0.12580 -0.00000 -0.00001 0.00000 -0.00001 0.12579 D92 -3.01484 -0.00000 -0.00001 0.00000 -0.00001 -3.01485 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.476066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759747 2.566672 2 9 0 -3.543446 -1.054995 1.754657 3 9 0 -7.013408 -1.082258 -1.381399 4 8 0 -0.862328 0.244467 -1.287216 5 7 0 -2.099018 2.037835 0.691466 6 7 0 1.536898 -1.035412 0.247057 7 7 0 -1.809538 2.731367 -0.433541 8 7 0 -3.459843 3.749820 0.707950 9 7 0 8.612161 1.017463 -1.643649 10 6 0 -1.548990 -0.227379 -0.153784 11 6 0 -0.892900 -1.582428 0.254277 12 6 0 -1.400881 0.801091 0.990610 13 6 0 -3.031319 -0.457731 -0.478488 14 6 0 -0.803454 -2.536954 -0.940196 15 6 0 0.470510 -1.411108 0.874476 16 6 0 -3.957856 -0.859275 0.478603 17 6 0 -3.517292 -0.278539 -1.772413 18 6 0 2.641097 -0.992005 1.073314 19 6 0 -5.295856 -1.076195 0.211081 20 6 0 -4.853217 -0.484094 -2.093817 21 6 0 -3.086814 2.660116 1.351999 22 6 0 2.395869 -1.350552 2.367412 23 6 0 -5.720541 -0.879304 -1.091541 24 6 0 3.935180 -0.570504 0.506057 25 6 0 -2.652971 3.745238 -0.378316 26 6 0 5.119448 -0.637708 1.247345 27 6 0 3.985940 -0.089299 -0.805776 28 6 0 6.322561 -0.229923 0.699550 29 6 0 5.185170 0.320117 -1.363193 30 6 0 6.361192 0.252957 -0.611898 31 6 0 7.606790 0.676044 -1.183739 32 1 0 -1.543585 -2.021495 1.015033 33 1 0 -0.341143 1.025307 1.121034 34 1 0 -1.805785 0.414235 1.924118 35 1 0 -0.140029 -2.123301 -1.698974 36 1 0 -1.788616 -2.697642 -1.382178 37 1 0 -0.408853 -3.503387 -0.619095 38 1 0 -1.035533 1.201902 -1.363747 39 1 0 -2.814123 0.022670 -2.538479 40 1 0 -5.978578 -1.386700 0.991364 41 1 0 -5.223746 -0.343267 -3.101749 42 1 0 -3.491584 2.291201 2.283603 43 1 0 3.081607 -1.391258 3.199722 44 1 0 -2.680960 4.504520 -1.146595 45 1 0 5.108619 -1.019500 2.261899 46 1 0 3.068333 -0.041189 -1.378682 47 1 0 7.236056 -0.286191 1.280123 48 1 0 5.216710 0.693814 -2.380176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098640 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704125 3.122238 4.781447 7 N 5.972420 4.704379 6.520922 2.794752 1.352932 8 N 7.172588 4.918215 6.351549 4.797423 2.187009 9 N 9.349649 12.790713 15.768196 9.512650 11.010144 10 C 3.871300 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355015 2.390540 3.840854 12 C 3.691041 2.935883 6.377608 2.405901 1.451351 13 C 5.018818 2.367685 4.130656 2.419017 2.909610 14 C 3.909396 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031550 4.304785 16 C 5.218961 1.355860 3.584093 3.730771 3.448745 17 C 6.256460 3.611618 3.608557 2.749142 3.667123 18 C 2.536730 6.222280 9.962090 4.401699 5.638655 19 C 6.514870 2.335384 2.342224 4.862634 4.488623 20 C 7.391058 4.105140 2.351971 4.136254 4.658706 21 C 5.970974 3.764664 6.074123 4.212974 1.341372 22 C 1.717605 5.978151 10.132130 5.149392 5.873157 23 C 7.476090 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597604 11.121868 5.186144 6.576424 25 C 7.105475 5.327734 6.582120 4.035827 2.089622 26 C 4.709789 8.687763 12.422323 6.556209 7.718405 27 C 4.970123 8.011244 11.059067 4.883532 6.617638 28 C 6.082373 9.956510 13.524233 7.469599 8.721570 29 C 6.287465 9.370201 12.278937 6.048449 7.760900 30 C 6.764310 10.267092 13.463093 7.255024 8.744124 31 C 8.194883 11.660121 14.726876 8.480739 9.978656 32 H 2.772961 2.341070 6.045165 3.301370 4.109910 33 H 3.318816 3.870902 7.431226 2.584765 2.073611 34 H 3.408574 2.281846 6.347068 3.351357 2.059489 35 H 4.370556 4.965087 6.959021 2.509499 5.183329 36 H 4.781762 3.951892 5.468813 3.085941 5.178908 37 H 3.808999 4.631953 7.075530 3.833853 5.939644 38 H 5.231719 4.594307 6.399429 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329024 3.873604 40 H 6.910536 2.573424 2.606446 5.833408 5.183471 41 H 8.348632 5.187932 2.590097 4.760245 5.460958 42 H 5.864619 3.388141 6.100467 4.883939 2.130337 43 H 2.453822 6.789154 11.090152 6.193774 6.699918 44 H 8.045499 6.330035 7.073706 4.634139 3.130760 45 H 4.441693 8.666995 12.657848 7.060173 7.985211 46 H 4.893053 7.386558 10.135351 3.942089 5.942169 47 H 6.784520 10.817297 14.517736 8.512148 9.638009 48 H 7.108813 9.843552 12.398701 6.192833 8.047437 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933851 2.250279 0.000000 9 N 7.605814 10.630787 12.598772 0.000000 10 C 3.215011 2.983342 4.495783 10.344966 0.000000 11 C 2.490622 4.463422 5.935308 10.035325 1.559847 12 C 3.543467 2.433346 3.607524 10.356019 1.545744 13 C 4.661409 3.415423 4.392579 11.794253 1.534859 14 C 3.023482 5.387403 7.021133 10.088732 2.551157 15 C 1.293053 4.906080 6.489267 8.861455 2.556739 16 C 5.502450 4.282521 4.641592 12.885318 2.569405 17 C 5.495085 3.710597 4.731086 12.199173 2.548880 18 C 1.379797 5.995186 7.735623 6.861009 4.432522 19 C 6.832971 5.202642 5.187316 14.186485 3.859096 20 C 6.827680 4.728603 5.264733 13.556316 3.840253 21 C 6.021340 2.196512 1.319623 12.187626 3.601377 22 C 2.309339 6.495602 7.940842 7.767778 4.814547 23 C 7.381506 5.363380 5.456896 14.468202 4.325069 24 C 2.456619 6.692307 8.566932 5.386745 5.534369 25 C 6.387543 1.319986 1.353158 11.659546 4.129271 26 C 3.740776 7.885866 9.651195 4.826643 6.826390 27 C 2.828673 6.456181 8.512924 4.829997 5.574909 28 C 4.874026 8.728354 10.560959 3.505541 7.917670 29 C 4.211918 7.456830 9.528313 3.508449 6.863770 30 C 5.066707 8.540209 10.508225 2.591493 7.937983 31 C 6.466827 9.667181 11.640316 1.157089 9.257715 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921890 2.735603 4.161718 9.370442 2.157146 34 H 4.010928 3.305702 3.916771 11.028438 2.189815 35 H 2.789735 5.287379 7.162960 9.298832 2.822641 36 H 4.059120 5.511305 6.980788 11.047467 2.769218 37 H 3.259918 6.392847 7.979887 10.142311 3.499807 38 H 3.770633 1.950290 4.081800 9.653515 1.941776 39 H 5.273532 3.574491 4.984767 11.504360 2.711061 40 H 7.560409 6.030732 5.727844 15.020418 4.719814 41 H 7.576271 5.313147 5.863320 13.978911 4.712511 42 H 6.363922 3.225817 2.147385 12.788525 4.007216 43 H 3.351265 7.356625 8.685055 7.736097 5.834642 44 H 7.100947 2.100451 2.148387 11.829675 4.965672 45 H 4.100858 8.318371 9.928732 5.628261 7.126482 46 H 2.444750 5.689814 7.832169 5.650219 4.780661 47 H 5.840288 9.688399 11.446354 3.484483 8.901494 48 H 4.840826 7.570282 9.703518 3.489456 7.181930 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422626 5.905069 4.278554 2.219602 19 C 4.432173 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900758 2.535537 3.615900 6.121881 5.427471 22 C 3.916007 4.576075 6.192790 4.752208 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530787 7.036629 5.330405 3.584172 25 C 5.646418 3.479898 4.221152 6.572850 6.157396 26 C 6.166604 6.682121 8.333420 6.593423 4.727558 27 C 5.211163 5.747837 7.034541 5.380276 4.114447 28 C 7.354619 7.797388 9.430521 7.667544 5.972629 29 C 6.571060 7.010548 8.300508 6.648714 5.498393 30 C 7.532646 7.944700 9.420305 7.695683 6.299092 31 C 8.911415 9.267230 10.721575 9.006379 7.714852 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617353 5.715878 3.420722 5.387352 7.026749 42 H 5.086877 2.874596 3.923980 6.397656 5.602760 43 H 4.950646 5.457038 7.195037 5.791824 3.496425 44 H 6.496963 4.463366 5.019268 7.290403 7.000796 45 H 6.353398 6.877814 8.607200 6.892654 4.856991 46 H 4.553388 5.128046 6.179774 4.627293 3.701633 47 H 8.295331 8.709919 10.418307 8.638835 6.870415 48 H 7.031995 7.427396 8.542391 6.982390 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729297 4.310795 6.798869 4.487938 4.987974 22 C 6.646712 7.297454 1.365057 7.992977 8.555850 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798462 1.474481 9.249582 9.165300 25 C 4.861952 4.345266 7.250921 5.529778 5.066682 26 C 9.112491 9.156485 2.509588 10.475909 10.518603 27 C 8.083711 7.567608 2.480818 9.389340 8.941230 28 C 10.302032 10.145722 3.778047 11.659434 11.522392 29 C 9.400963 8.732623 3.759061 10.690180 10.097018 30 C 10.435948 9.960609 4.269541 11.761408 11.335886 31 C 11.783956 11.180473 5.703927 13.095577 12.546949 32 H 2.732621 3.834485 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742157 34 H 2.888382 4.132013 4.740901 4.163709 5.122269 35 H 4.573336 3.848954 4.086573 5.597079 5.005701 36 H 3.398190 2.998777 5.344249 4.179509 3.846818 37 H 4.559790 4.625168 4.298079 5.519353 5.571652 38 H 4.022770 2.918534 4.926470 5.081355 4.236779 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660729 4.801613 7.060738 4.346274 5.358928 43 H 7.565813 8.337010 2.207954 8.900176 9.581541 44 H 5.748220 4.895789 7.966434 6.310732 5.522879 45 H 9.241580 9.551494 2.739006 10.604819 10.885638 46 H 7.313420 6.601653 2.664370 8.576611 7.966087 47 H 11.237194 11.178217 4.653449 12.602214 12.552815 48 H 9.734339 8.808952 4.626268 10.970944 10.142628 21 22 23 24 25 21 C 0.000000 22 C 6.868503 0.000000 23 C 5.043302 8.835301 0.000000 24 C 7.775662 2.538227 9.791865 0.000000 25 C 2.087989 7.680943 5.595092 7.925369 0.000000 26 C 8.844734 3.029946 11.092074 1.398755 9.069922 27 C 7.889177 3.766723 9.742768 1.398227 7.678641 28 C 9.864803 4.410950 12.192866 2.419302 9.875418 29 C 9.015186 4.948611 10.974832 2.418631 8.610336 30 C 9.945659 5.212611 12.144149 2.795254 9.669836 31 C 11.167796 6.623553 13.418098 4.229658 10.739244 32 H 4.940909 4.218814 4.815518 5.690457 6.035508 33 H 3.203849 3.832676 6.120535 4.605621 3.871772 34 H 2.648081 4.578743 5.108106 5.994938 4.136968 35 H 6.393204 4.854216 5.749662 4.886785 6.519107 36 H 6.153585 5.777888 4.341757 6.391556 6.577655 37 H 7.003246 4.628216 5.943319 5.360820 7.591877 38 H 3.702623 5.675482 5.133693 5.598712 3.171078 39 H 4.708110 7.286805 3.369636 7.427930 4.306945 40 H 4.986891 8.486824 2.159289 9.959132 6.266775 41 H 5.781234 9.433180 2.138943 9.846513 5.544533 42 H 1.080659 6.923258 5.139255 8.155112 3.146952 43 H 7.607702 1.079181 9.805857 2.942458 8.489484 44 H 3.132014 8.509072 6.182850 8.500613 1.080530 45 H 9.029541 2.734912 11.337368 2.159060 9.482392 46 H 7.255309 4.024905 8.833413 2.140990 6.933331 47 H 10.735340 5.073704 13.185218 3.402322 10.807206 48 H 9.313645 5.888647 11.124690 3.401640 8.674705 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809173 6.133871 8.073754 7.511009 8.384840 33 H 5.709608 4.866065 6.793983 6.099903 6.965693 34 H 7.037290 6.422612 8.245272 7.725848 8.553181 35 H 6.208855 4.685999 7.148626 5.868627 7.006726 36 H 7.673269 6.362482 8.730087 7.598744 8.701652 37 H 6.500602 5.568217 7.600416 6.816594 7.742331 38 H 6.934390 5.214760 7.774887 6.282889 7.495153 39 H 8.815334 7.018237 9.696784 8.090640 9.378228 40 H 11.126217 10.208064 12.358856 11.536310 12.551050 41 H 11.224214 9.494962 12.156477 10.573939 11.864470 42 H 9.154355 8.433529 10.255864 9.616151 10.469746 43 H 2.921028 4.307775 4.254802 5.307916 5.290328 44 H 9.644678 8.103511 10.338597 8.912472 10.006109 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282729 3.277210 0.000000 34 H 9.915840 2.613037 1.778631 0.000000 35 H 8.253181 3.057151 4.231622 4.726587 0.000000 36 H 9.984727 2.502766 4.713979 4.540448 1.774279 37 H 9.057427 2.480725 4.851979 4.875152 1.772862 38 H 8.660178 4.038193 2.586020 3.467530 3.459954 39 H 10.528896 4.291891 4.529121 4.591823 3.529978 40 H 13.912161 4.480255 6.133129 4.639569 6.470638 41 H 13.013087 5.771303 6.598841 6.124998 5.566011 42 H 11.739042 4.899317 3.588779 2.548362 6.825076 43 H 6.630667 5.153878 4.677174 5.364100 5.908641 44 H 10.977086 6.968151 4.766739 5.188992 7.119653 45 H 4.581282 6.841819 5.931503 7.069560 6.667473 46 H 4.598915 5.560690 4.360106 5.905331 3.838146 47 H 2.670946 8.953416 7.691508 9.091767 8.164351 48 H 2.672874 8.037533 6.577088 8.241392 6.090552 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128705 4.680004 2.435973 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505566 6.271613 4.790546 2.501493 4.290932 42 H 6.420794 7.176777 4.530113 5.371932 4.624065 43 H 6.813187 5.588180 6.670875 8.347800 9.325439 44 H 7.261054 8.340701 3.696197 4.694896 7.081781 45 H 7.979180 6.701665 7.471984 9.321995 11.165798 46 H 5.535947 4.965340 4.288032 5.996040 9.448499 47 H 9.713272 8.508937 8.810429 10.755613 13.263524 48 H 7.846819 7.236357 6.354670 8.060383 11.875618 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477868 7.589903 0.000000 44 H 5.812867 4.161989 9.319756 0.000000 45 H 11.661209 9.215461 2.264177 10.139535 0.000000 46 H 8.474597 7.866695 4.773326 7.332920 4.286454 47 H 13.207980 11.078456 4.708023 11.277725 2.455120 48 H 10.516622 10.006841 6.327831 8.855304 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995877057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2766 1509. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000985 -0.000000671 2 9 0.000000135 -0.000000844 -0.000000227 3 9 0.000000059 0.000000217 -0.000000060 4 8 -0.000000044 0.000000364 0.000000165 5 7 -0.000000156 -0.000000547 0.000001225 6 7 -0.000000060 -0.000000067 -0.000000393 7 7 0.000000087 0.000000167 0.000000850 8 7 0.000000119 -0.000000767 0.000001653 9 7 -0.000000198 0.000001010 0.000000080 10 6 0.000000081 -0.000000055 -0.000000043 11 6 0.000000115 -0.000000159 -0.000000519 12 6 0.000000062 -0.000000595 0.000000394 13 6 0.000000085 0.000000071 0.000000092 14 6 0.000000087 0.000000327 -0.000000899 15 6 0.000000225 -0.000000265 -0.000000603 16 6 -0.000000069 -0.000000423 0.000000015 17 6 -0.000000158 0.000000533 -0.000000077 18 6 0.000000039 -0.000000290 -0.000000607 19 6 0.000000033 -0.000000315 -0.000000234 20 6 -0.000000145 0.000000562 0.000000093 21 6 -0.000000349 -0.000000237 0.000001103 22 6 0.000000149 -0.000000835 -0.000000498 23 6 -0.000000023 0.000000143 -0.000000011 24 6 0.000000095 -0.000000021 -0.000000329 25 6 -0.000000531 0.000000198 0.000001827 26 6 0.000000092 -0.000000295 -0.000000426 27 6 -0.000000057 0.000000536 -0.000000204 28 6 0.000000026 -0.000000040 -0.000000304 29 6 -0.000000112 0.000000807 -0.000000082 30 6 -0.000000082 0.000000523 -0.000000147 31 6 0.000000086 0.000000867 -0.000000117 32 1 0.000000109 -0.000000463 -0.000000668 33 1 0.000000059 -0.000000432 0.000000447 34 1 0.000000032 -0.000000840 0.000000303 35 1 0.000000016 0.000000649 -0.000000780 36 1 0.000000042 0.000000446 -0.000000940 37 1 0.000000125 0.000000229 -0.000001309 38 1 -0.000000148 0.000000548 0.000000557 39 1 -0.000000075 0.000000866 0.000000148 40 1 0.000000132 -0.000000658 -0.000000248 41 1 -0.000000109 0.000000958 0.000000139 42 1 0.000000053 -0.000001077 0.000001022 43 1 0.000000236 -0.000001104 -0.000000604 44 1 -0.000000223 0.000000270 0.000001905 45 1 0.000000149 -0.000000676 -0.000000590 46 1 -0.000000085 0.000000700 -0.000000107 47 1 0.000000095 -0.000000198 -0.000000396 48 1 -0.000000149 0.000001196 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000534 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 0.000000062 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 42 74 76 115 DE= 3.64D-11 DEPred=-7.48D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00130 0.00311 0.00325 0.00443 0.00527 Eigenvalues --- 0.00921 0.01015 0.01181 0.01526 0.01674 Eigenvalues --- 0.01860 0.01935 0.02031 0.02096 0.02124 Eigenvalues --- 0.02173 0.02188 0.02201 0.02215 0.02230 Eigenvalues --- 0.02235 0.02236 0.02263 0.02271 0.02297 Eigenvalues --- 0.02304 0.02316 0.02358 0.02401 0.02502 Eigenvalues --- 0.02558 0.02918 0.02951 0.03915 0.04745 Eigenvalues --- 0.04907 0.05115 0.05504 0.05599 0.05689 Eigenvalues --- 0.05773 0.05905 0.06447 0.06631 0.07209 Eigenvalues --- 0.08253 0.08667 0.09375 0.09626 0.12349 Eigenvalues --- 0.14410 0.14980 0.15239 0.15943 0.15994 Eigenvalues --- 0.16002 0.16002 0.16006 0.16014 0.16022 Eigenvalues --- 0.16045 0.16061 0.16136 0.16751 0.17033 Eigenvalues --- 0.17932 0.19236 0.20959 0.22005 0.22243 Eigenvalues --- 0.22822 0.23135 0.23237 0.24103 0.24164 Eigenvalues --- 0.24434 0.24694 0.24894 0.25045 0.25207 Eigenvalues --- 0.25502 0.25856 0.26350 0.26974 0.27436 Eigenvalues --- 0.28040 0.28860 0.29555 0.30975 0.31938 Eigenvalues --- 0.32406 0.32794 0.34135 0.34565 0.34655 Eigenvalues --- 0.34780 0.34822 0.34986 0.35207 0.35273 Eigenvalues --- 0.35512 0.35550 0.35598 0.35662 0.35683 Eigenvalues --- 0.35759 0.35840 0.35965 0.36049 0.36212 Eigenvalues --- 0.36732 0.40727 0.42433 0.42627 0.42864 Eigenvalues --- 0.43371 0.44638 0.45255 0.46431 0.46844 Eigenvalues --- 0.47006 0.47242 0.47718 0.48080 0.48165 Eigenvalues --- 0.48983 0.49885 0.50032 0.51368 0.52314 Eigenvalues --- 0.53044 0.53740 0.55215 0.56686 0.61460 Eigenvalues --- 0.64158 0.66970 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.58859887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45492 0.54508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 -0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 -0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 -0.00000 0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09953 0.00000 -0.00000 0.00000 -0.00000 2.09953 A71 2.07497 0.00000 0.00000 -0.00000 0.00000 2.07497 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 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3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000004 0.000004 YES Predicted change in Energy=-5.952206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759747 2.566673 2 9 0 -3.543447 -1.054992 1.754657 3 9 0 -7.013408 -1.082258 -1.381399 4 8 0 -0.862328 0.244466 -1.287216 5 7 0 -2.099017 2.037836 0.691465 6 7 0 1.536898 -1.035412 0.247058 7 7 0 -1.809538 2.731367 -0.433543 8 7 0 -3.459844 3.749820 0.707947 9 7 0 8.612160 1.017465 -1.643649 10 6 0 -1.548990 -0.227380 -0.153784 11 6 0 -0.892900 -1.582428 0.254278 12 6 0 -1.400880 0.801091 0.990609 13 6 0 -3.031318 -0.457731 -0.478488 14 6 0 -0.803454 -2.536955 -0.940194 15 6 0 0.470510 -1.411108 0.874477 16 6 0 -3.957856 -0.859274 0.478603 17 6 0 -3.517292 -0.278541 -1.772413 18 6 0 2.641097 -0.992005 1.073315 19 6 0 -5.295857 -1.076194 0.211081 20 6 0 -4.853216 -0.484096 -2.093817 21 6 0 -3.086814 2.660116 1.351997 22 6 0 2.395870 -1.350552 2.367412 23 6 0 -5.720540 -0.879304 -1.091541 24 6 0 3.935180 -0.570504 0.506057 25 6 0 -2.652972 3.745237 -0.378318 26 6 0 5.119449 -0.637715 1.247343 27 6 0 3.985938 -0.089292 -0.805773 28 6 0 6.322562 -0.229930 0.699547 29 6 0 5.185168 0.320124 -1.363191 30 6 0 6.361192 0.252958 -0.611898 31 6 0 7.606790 0.676045 -1.183739 32 1 0 -1.543585 -2.021494 1.015035 33 1 0 -0.341143 1.025308 1.121032 34 1 0 -1.805784 0.414236 1.924117 35 1 0 -0.140029 -2.123303 -1.698972 36 1 0 -1.788616 -2.697643 -1.382176 37 1 0 -0.408853 -3.503388 -0.619092 38 1 0 -1.035533 1.201901 -1.363748 39 1 0 -2.814122 0.022668 -2.538479 40 1 0 -5.978579 -1.386698 0.991365 41 1 0 -5.223746 -0.343270 -3.101750 42 1 0 -3.491585 2.291201 2.283601 43 1 0 3.081608 -1.391258 3.199722 44 1 0 -2.680961 4.504519 -1.146597 45 1 0 5.108622 -1.019514 2.261894 46 1 0 3.068331 -0.041177 -1.378677 47 1 0 7.236059 -0.286203 1.280119 48 1 0 5.216708 0.693827 -2.380171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629871 4.257932 6.293238 0.000000 5 N 5.098641 3.575240 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704125 3.122238 4.781447 7 N 5.972421 4.704378 6.520922 2.794753 1.352932 8 N 7.172589 4.918212 6.351548 4.797424 2.187009 9 N 9.349649 12.790713 15.768195 9.512649 11.010143 10 C 3.871300 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840854 12 C 3.691042 2.935883 6.377609 2.405901 1.451351 13 C 5.018819 2.367685 4.130656 2.419017 2.909609 14 C 3.909395 4.118980 6.393304 2.803603 5.026878 15 C 1.748576 4.124728 7.823435 3.031550 4.304785 16 C 5.218962 1.355860 3.584093 3.730771 3.448744 17 C 6.256460 3.611619 3.608557 2.749142 3.667123 18 C 2.536730 6.222281 9.962090 4.401699 5.638655 19 C 6.514871 2.335384 2.342223 4.862634 4.488622 20 C 7.391059 4.105141 2.351971 4.136254 4.658706 21 C 5.970975 3.764662 6.074122 4.212975 1.341372 22 C 1.717605 5.978152 10.132130 5.149393 5.873158 23 C 7.476090 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597604 11.121868 5.186143 6.576424 25 C 7.105476 5.327733 6.582119 4.035827 2.089622 26 C 4.709789 8.687764 12.422323 6.556210 7.718408 27 C 4.970122 8.011243 11.059066 4.883530 6.617634 28 C 6.082373 9.956511 13.524233 7.469600 8.721572 29 C 6.287465 9.370200 12.278936 6.048447 7.760896 30 C 6.764310 10.267092 13.463092 7.255024 8.744123 31 C 8.194883 11.660121 14.726876 8.480738 9.978655 32 H 2.772961 2.341071 6.045165 3.301370 4.109910 33 H 3.318817 3.870902 7.431226 2.584765 2.073611 34 H 3.408574 2.281846 6.347068 3.351357 2.059489 35 H 4.370556 4.965088 6.959020 2.509499 5.183329 36 H 4.781762 3.951892 5.468813 3.085941 5.178908 37 H 3.808998 4.631954 7.075529 3.833854 5.939644 38 H 5.231719 4.594307 6.399428 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329024 3.873605 40 H 6.910537 2.573424 2.606446 5.833408 5.183470 41 H 8.348632 5.187932 2.590097 4.760245 5.460958 42 H 5.864619 3.388138 6.100466 4.883938 2.130337 43 H 2.453822 6.789155 11.090152 6.193774 6.699919 44 H 8.045500 6.330034 7.073705 4.634140 3.130760 45 H 4.441693 8.666997 12.657848 7.060175 7.985217 46 H 4.893053 7.386556 10.135349 3.942085 5.942160 47 H 6.784520 10.817299 14.517736 8.512149 9.638014 48 H 7.108813 9.843550 12.398699 6.192830 8.047430 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933851 2.250279 0.000000 9 N 7.605814 10.630786 12.598772 0.000000 10 C 3.215011 2.983342 4.495782 10.344965 0.000000 11 C 2.490622 4.463423 5.935308 10.035325 1.559847 12 C 3.543467 2.433346 3.607524 10.356018 1.545744 13 C 4.661409 3.415423 4.392578 11.794253 1.534859 14 C 3.023482 5.387403 7.021133 10.088733 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556738 16 C 5.502450 4.282520 4.641590 12.885318 2.569405 17 C 5.495084 3.710598 4.731086 12.199173 2.548880 18 C 1.379797 5.995187 7.735624 6.861010 4.432522 19 C 6.832971 5.202641 5.187314 14.186485 3.859096 20 C 6.827680 4.728603 5.264733 13.556316 3.840253 21 C 6.021340 2.196512 1.319623 12.187625 3.601377 22 C 2.309339 6.495603 7.940843 7.767779 4.814547 23 C 7.381506 5.363380 5.456894 14.468202 4.325070 24 C 2.456619 6.692307 8.566932 5.386745 5.534369 25 C 6.387544 1.319986 1.353158 11.659546 4.129271 26 C 3.740776 7.885870 9.651200 4.826643 6.826390 27 C 2.828674 6.456177 8.512919 4.829998 5.574907 28 C 4.874026 8.728357 10.560963 3.505541 7.917671 29 C 4.211918 7.456826 9.528308 3.508449 6.863768 30 C 5.066707 8.540208 10.508224 2.591493 7.937983 31 C 6.466827 9.667180 11.640315 1.157089 9.257715 32 H 3.324383 4.975821 6.088876 10.929000 2.141264 33 H 2.921889 2.735603 4.161718 9.370441 2.157146 34 H 4.010927 3.305702 3.916771 11.028436 2.189815 35 H 2.789735 5.287380 7.162960 9.298833 2.822641 36 H 4.059120 5.511306 6.980787 11.047468 2.769218 37 H 3.259918 6.392848 7.979886 10.142313 3.499807 38 H 3.770632 1.950290 4.081801 9.653515 1.941776 39 H 5.273531 3.574493 4.984767 11.504359 2.711061 40 H 7.560409 6.030731 5.727841 15.020418 4.719814 41 H 7.576270 5.313147 5.863320 13.978911 4.712511 42 H 6.363922 3.225817 2.147385 12.788524 4.007215 43 H 3.351265 7.356626 8.685056 7.736097 5.834642 44 H 7.100947 2.100451 2.148387 11.829675 4.965672 45 H 4.100857 8.318378 9.928741 5.628262 7.126484 46 H 2.444751 5.689805 7.832159 5.650219 4.780657 47 H 5.840288 9.688404 11.446361 3.484483 8.901495 48 H 4.840826 7.570275 9.703510 3.489456 7.181927 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844197 4.480141 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675399 4.422625 5.905069 4.278553 2.219602 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615899 6.121881 5.427471 22 C 3.916007 4.576076 6.192790 4.752208 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530787 7.036629 5.330405 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166604 6.682123 8.333420 6.593421 4.727558 27 C 5.211164 5.747833 7.034540 5.380279 4.114447 28 C 7.354618 7.797389 9.430522 7.667543 5.972629 29 C 6.571060 7.010545 8.300507 6.648716 5.498393 30 C 7.532646 7.944699 9.420304 7.695684 6.299092 31 C 8.911415 9.267230 10.721575 9.006380 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750589 3.880420 2.126387 3.626151 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617353 5.715878 3.420722 5.387351 7.026749 42 H 5.086876 2.874596 3.923979 6.397655 5.602759 43 H 4.950646 5.457039 7.195037 5.791824 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353397 6.877818 8.607201 6.892651 4.856990 46 H 4.553389 5.128039 6.179772 4.627298 3.701633 47 H 8.295331 8.709922 10.418308 8.638833 6.870415 48 H 7.031996 7.427391 8.542389 6.982394 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729295 4.310795 6.798869 4.487936 4.987974 22 C 6.646712 7.297454 1.365057 7.992978 8.555850 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798461 1.474481 9.249582 9.165300 25 C 4.861950 4.345266 7.250922 5.529776 5.066682 26 C 9.112492 9.156485 2.509588 10.475910 10.518603 27 C 8.083710 7.567606 2.480818 9.389339 8.941229 28 C 10.302033 10.145722 3.778047 11.659434 11.522392 29 C 9.400962 8.732621 3.759061 10.690179 10.097017 30 C 10.435948 9.960609 4.269541 11.761408 11.335885 31 C 11.783956 11.180472 5.703927 13.095577 12.546949 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489986 3.600775 5.458343 5.742157 34 H 2.888383 4.132014 4.740900 4.163710 5.122269 35 H 4.573336 3.848954 4.086572 5.597080 5.005701 36 H 3.398191 2.998777 5.344249 4.179510 3.846817 37 H 4.559791 4.625168 4.298079 5.519353 5.571652 38 H 4.022769 2.918534 4.926470 5.081354 4.236779 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660727 4.801613 7.060738 4.346272 5.358928 43 H 7.565814 8.337010 2.207954 8.900177 9.581541 44 H 5.748218 4.895789 7.966435 6.310731 5.522879 45 H 9.241581 9.551495 2.739006 10.604820 10.885638 46 H 7.313417 6.601651 2.664370 8.576609 7.966085 47 H 11.237195 11.178218 4.653450 12.602215 12.552815 48 H 9.734338 8.808951 4.626268 10.970942 10.142626 21 22 23 24 25 21 C 0.000000 22 C 6.868504 0.000000 23 C 5.043301 8.835301 0.000000 24 C 7.775662 2.538227 9.791864 0.000000 25 C 2.087989 7.680944 5.595091 7.925369 0.000000 26 C 8.844738 3.029947 11.092074 1.398755 9.069927 27 C 7.889173 3.766723 9.742767 1.398227 7.678637 28 C 9.864807 4.410950 12.192867 2.419302 9.875422 29 C 9.015182 4.948611 10.974830 2.418631 8.610332 30 C 9.945658 5.212611 12.144148 2.795254 9.669836 31 C 11.167796 6.623553 13.418097 4.229658 10.739243 32 H 4.940908 4.218814 4.815518 5.690457 6.035508 33 H 3.203850 3.832677 6.120535 4.605621 3.871772 34 H 2.648081 4.578743 5.108107 5.994938 4.136968 35 H 6.393204 4.854215 5.749662 4.886785 6.519108 36 H 6.153585 5.777888 4.341757 6.391556 6.577655 37 H 7.003245 4.628216 5.943319 5.360820 7.591877 38 H 3.702624 5.675483 5.133693 5.598712 3.171079 39 H 4.708111 7.286805 3.369637 7.427929 4.306947 40 H 4.986889 8.486825 2.159289 9.959132 6.266773 41 H 5.781234 9.433180 2.138943 9.846513 5.544533 42 H 1.080659 6.923259 5.139254 8.155112 3.146952 43 H 7.607703 1.079182 9.805857 2.942458 8.489485 44 H 3.132014 8.509074 6.182849 8.500614 1.080530 45 H 9.029549 2.734912 11.337369 2.159060 9.482400 46 H 7.255300 4.024904 8.833411 2.140990 6.933322 47 H 10.735346 5.073704 13.185219 3.402322 10.807213 48 H 9.313638 5.888647 11.124689 3.401640 8.674697 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809173 6.133871 8.073754 7.511009 8.384840 33 H 5.709611 4.866060 6.793985 6.099899 6.965692 34 H 7.037292 6.422608 8.245274 7.725844 8.553180 35 H 6.208853 4.686001 7.148625 5.868630 7.006727 36 H 7.673268 6.362485 8.730085 7.598747 8.701652 37 H 6.500599 5.568222 7.600414 6.816598 7.742332 38 H 6.934392 5.214757 7.774888 6.282886 7.495153 39 H 8.815334 7.018235 9.696784 8.090639 9.378227 40 H 11.126217 10.208063 12.358856 11.536309 12.551050 41 H 11.224214 9.494961 12.156477 10.573938 11.864469 42 H 9.154358 8.433524 10.255867 9.616147 10.469745 43 H 2.921029 4.307774 4.254802 5.307916 5.290328 44 H 9.644683 8.103506 10.338602 8.912467 10.006109 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385104 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282728 3.277210 0.000000 34 H 9.915839 2.613037 1.778631 0.000000 35 H 8.253182 3.057151 4.231622 4.726587 0.000000 36 H 9.984728 2.502766 4.713979 4.540447 1.774279 37 H 9.057429 2.480725 4.851979 4.875152 1.772862 38 H 8.660177 4.038193 2.586020 3.467530 3.459954 39 H 10.528895 4.291890 4.529121 4.591823 3.529977 40 H 13.912161 4.480256 6.133129 4.639569 6.470638 41 H 13.013086 5.771302 6.598841 6.124999 5.566011 42 H 11.739041 4.899316 3.588779 2.548362 6.825076 43 H 6.630667 5.153878 4.677175 5.364101 5.908641 44 H 10.977086 6.968150 4.766739 5.188992 7.119654 45 H 4.581282 6.841818 5.931509 7.069564 6.667469 46 H 4.598915 5.560691 4.360097 5.905324 3.838152 47 H 2.670947 8.953415 7.691512 9.091769 8.164348 48 H 2.672875 8.037534 6.577082 8.241387 6.090557 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128704 4.680003 2.435973 0.000000 40 H 4.990797 6.172178 6.056492 4.945695 0.000000 41 H 4.505565 6.271612 4.790546 2.501493 4.290932 42 H 6.420793 7.176776 4.530113 5.371933 4.624062 43 H 6.813186 5.588179 6.670876 8.347800 9.325440 44 H 7.261055 8.340701 3.696197 4.694897 7.081779 45 H 7.979176 6.701660 7.471988 9.321995 11.165799 46 H 5.535951 4.965348 4.288026 5.996038 9.448497 47 H 9.713270 8.508934 8.810432 10.755614 13.263525 48 H 7.846823 7.236363 6.354665 8.060381 11.875617 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477868 7.589903 0.000000 44 H 5.812868 4.161989 9.319757 0.000000 45 H 11.661209 9.215468 2.264178 10.139544 0.000000 46 H 8.474595 7.866687 4.773326 7.332910 4.286454 47 H 13.207980 11.078462 4.708024 11.277732 2.455120 48 H 10.516621 10.006834 6.327830 8.855295 4.949342 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995872578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000001007 -0.000000684 2 9 0.000000147 -0.000000879 -0.000000217 3 9 0.000000042 0.000000220 -0.000000059 4 8 -0.000000056 0.000000390 0.000000163 5 7 -0.000000096 -0.000000667 0.000001210 6 7 -0.000000007 -0.000000041 -0.000000378 7 7 0.000000045 0.000000201 0.000000835 8 7 0.000000209 -0.000000684 0.000001581 9 7 -0.000000092 0.000001025 0.000000033 10 6 0.000000089 -0.000000042 -0.000000033 11 6 0.000000107 -0.000000144 -0.000000518 12 6 0.000000079 -0.000000614 0.000000390 13 6 0.000000073 0.000000054 0.000000087 14 6 0.000000077 0.000000338 -0.000000887 15 6 0.000000155 -0.000000294 -0.000000601 16 6 -0.000000043 -0.000000414 -0.000000028 17 6 -0.000000174 0.000000550 -0.000000067 18 6 0.000000077 -0.000000292 -0.000000529 19 6 0.000000025 -0.000000345 -0.000000241 20 6 -0.000000122 0.000000595 0.000000101 21 6 -0.000000382 -0.000000190 0.000001099 22 6 0.000000155 -0.000000804 -0.000000565 23 6 -0.000000014 0.000000144 -0.000000016 24 6 0.000000040 -0.000000010 -0.000000358 25 6 -0.000000596 0.000000201 0.000001876 26 6 0.000000119 -0.000000115 -0.000000402 27 6 0.000000015 0.000000394 -0.000000254 28 6 0.000000024 0.000000174 -0.000000398 29 6 0.000000028 0.000000633 -0.000000066 30 6 -0.000000035 0.000000522 -0.000000147 31 6 -0.000000229 0.000000772 0.000000024 32 1 0.000000118 -0.000000467 -0.000000674 33 1 0.000000034 -0.000000431 0.000000448 34 1 0.000000030 -0.000000833 0.000000302 35 1 0.000000023 0.000000656 -0.000000791 36 1 0.000000041 0.000000444 -0.000000944 37 1 0.000000133 0.000000215 -0.000001316 38 1 -0.000000141 0.000000528 0.000000561 39 1 -0.000000085 0.000000879 0.000000163 40 1 0.000000128 -0.000000674 -0.000000240 41 1 -0.000000109 0.000000974 0.000000149 42 1 0.000000042 -0.000001108 0.000001073 43 1 0.000000224 -0.000001107 -0.000000617 44 1 -0.000000212 0.000000251 0.000001921 45 1 0.000000126 -0.000000574 -0.000000533 46 1 -0.000000062 0.000000596 -0.000000145 47 1 0.000000030 -0.000000095 -0.000000370 48 1 -0.000000139 0.000001077 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000658 RMS 0.000000147 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 42 74 76 116 DE= -5.59D-11 DEPred=-5.95D-12 R= 9.40D+00 Trust test= 9.40D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00314 0.00339 0.00384 0.00527 Eigenvalues --- 0.00945 0.01023 0.01148 0.01538 0.01730 Eigenvalues --- 0.01862 0.01915 0.02034 0.02099 0.02124 Eigenvalues --- 0.02174 0.02189 0.02200 0.02215 0.02230 Eigenvalues --- 0.02235 0.02237 0.02263 0.02273 0.02298 Eigenvalues --- 0.02304 0.02316 0.02358 0.02422 0.02509 Eigenvalues --- 0.02568 0.02894 0.02941 0.03910 0.04899 Eigenvalues --- 0.05056 0.05275 0.05508 0.05593 0.05694 Eigenvalues --- 0.05833 0.06319 0.06360 0.06623 0.07474 Eigenvalues --- 0.08195 0.08553 0.08717 0.09466 0.12464 Eigenvalues --- 0.14186 0.14513 0.15293 0.15974 0.15997 Eigenvalues --- 0.16002 0.16003 0.16009 0.16016 0.16025 Eigenvalues --- 0.16044 0.16083 0.16131 0.16763 0.17224 Eigenvalues --- 0.17965 0.19279 0.21005 0.22023 0.22225 Eigenvalues --- 0.22809 0.23066 0.23188 0.23981 0.24170 Eigenvalues --- 0.24412 0.24759 0.24891 0.25038 0.25263 Eigenvalues --- 0.25482 0.25860 0.26388 0.27030 0.27438 Eigenvalues --- 0.28266 0.28803 0.29544 0.30446 0.32017 Eigenvalues --- 0.32416 0.32774 0.34261 0.34566 0.34662 Eigenvalues --- 0.34773 0.34837 0.34997 0.35171 0.35333 Eigenvalues --- 0.35517 0.35532 0.35582 0.35658 0.35703 Eigenvalues --- 0.35769 0.35858 0.35916 0.35996 0.36230 Eigenvalues --- 0.36625 0.40428 0.42452 0.42554 0.42869 Eigenvalues --- 0.43338 0.44652 0.45322 0.46377 0.46538 Eigenvalues --- 0.46955 0.47163 0.47833 0.48071 0.48197 Eigenvalues --- 0.49248 0.49926 0.50102 0.51448 0.52586 Eigenvalues --- 0.53319 0.53775 0.55212 0.56689 0.61356 Eigenvalues --- 0.63877 0.67063 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.48078883D-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: 0.24144 0.75856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 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-3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.339149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759746 2.566673 2 9 0 -3.543447 -1.054996 1.754656 3 9 0 -7.013407 -1.082258 -1.381400 4 8 0 -0.862328 0.244467 -1.287215 5 7 0 -2.099018 2.037835 0.691466 6 7 0 1.536898 -1.035412 0.247058 7 7 0 -1.809538 2.731368 -0.433540 8 7 0 -3.459845 3.749819 0.707949 9 7 0 8.612161 1.017460 -1.643651 10 6 0 -1.548990 -0.227379 -0.153784 11 6 0 -0.892900 -1.582427 0.254278 12 6 0 -1.400881 0.801091 0.990610 13 6 0 -3.031318 -0.457731 -0.478488 14 6 0 -0.803454 -2.536954 -0.940194 15 6 0 0.470510 -1.411107 0.874477 16 6 0 -3.957856 -0.859276 0.478602 17 6 0 -3.517292 -0.278538 -1.772413 18 6 0 2.641097 -0.992004 1.073315 19 6 0 -5.295856 -1.076196 0.211080 20 6 0 -4.853216 -0.484093 -2.093818 21 6 0 -3.086816 2.660115 1.351998 22 6 0 2.395870 -1.350551 2.367412 23 6 0 -5.720540 -0.879304 -1.091542 24 6 0 3.935180 -0.570503 0.506056 25 6 0 -2.652972 3.745238 -0.378316 26 6 0 5.119448 -0.637710 1.247344 27 6 0 3.985939 -0.089297 -0.805775 28 6 0 6.322562 -0.229926 0.699548 29 6 0 5.185170 0.320118 -1.363193 30 6 0 6.361193 0.252956 -0.611899 31 6 0 7.606790 0.676042 -1.183740 32 1 0 -1.543585 -2.021494 1.015035 33 1 0 -0.341144 1.025308 1.121034 34 1 0 -1.805786 0.414235 1.924118 35 1 0 -0.140029 -2.123302 -1.698972 36 1 0 -1.788616 -2.697643 -1.382176 37 1 0 -0.408853 -3.503387 -0.619092 38 1 0 -1.035532 1.201902 -1.363746 39 1 0 -2.814122 0.022672 -2.538479 40 1 0 -5.978578 -1.386701 0.991363 41 1 0 -5.223745 -0.343266 -3.101750 42 1 0 -3.491588 2.291199 2.283601 43 1 0 3.081607 -1.391256 3.199722 44 1 0 -2.680960 4.504521 -1.146594 45 1 0 5.108621 -1.019503 2.261897 46 1 0 3.068333 -0.041186 -1.378681 47 1 0 7.236058 -0.286195 1.280121 48 1 0 5.216710 0.693816 -2.380175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416001 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629870 4.257932 6.293239 0.000000 5 N 5.098640 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704125 3.122238 4.781447 7 N 5.972420 4.704380 6.520923 2.794753 1.352932 8 N 7.172588 4.918215 6.351548 4.797423 2.187009 9 N 9.349649 12.790714 15.768195 9.512650 11.010146 10 C 3.871300 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691041 2.935883 6.377608 2.405901 1.451351 13 C 5.018819 2.367685 4.130656 2.419017 2.909609 14 C 3.909396 4.118978 6.393303 2.803604 5.026878 15 C 1.748576 4.124728 7.823435 3.031550 4.304785 16 C 5.218962 1.355860 3.584093 3.730772 3.448745 17 C 6.256461 3.611619 3.608557 2.749143 3.667123 18 C 2.536730 6.222281 9.962090 4.401698 5.638655 19 C 6.514871 2.335384 2.342223 4.862635 4.488623 20 C 7.391059 4.105141 2.351970 4.136254 4.658706 21 C 5.970975 3.764664 6.074121 4.212974 1.341372 22 C 1.717605 5.978152 10.132131 5.149392 5.873157 23 C 7.476091 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597604 11.121868 5.186143 6.576425 25 C 7.105475 5.327735 6.582119 4.035827 2.089622 26 C 4.709790 8.687764 12.422323 6.556209 7.718407 27 C 4.970123 8.011244 11.059066 4.883531 6.617638 28 C 6.082374 9.956511 13.524233 7.469599 8.721572 29 C 6.287465 9.370201 12.278936 6.048448 7.760901 30 C 6.764310 10.267093 13.463092 7.255024 8.744125 31 C 8.194883 11.660122 14.726876 8.480739 9.978658 32 H 2.772961 2.341069 6.045165 3.301370 4.109909 33 H 3.318815 3.870902 7.431226 2.584765 2.073611 34 H 3.408574 2.281846 6.347067 3.351357 2.059489 35 H 4.370556 4.965086 6.959020 2.509500 5.183329 36 H 4.781762 3.951890 5.468813 3.085942 5.178908 37 H 3.808999 4.631952 7.075529 3.833854 5.939644 38 H 5.231718 4.594307 6.399429 0.975981 2.460424 39 H 6.470624 4.486010 4.493740 2.329024 3.873603 40 H 6.910537 2.573424 2.606446 5.833408 5.183471 41 H 8.348632 5.187932 2.590097 4.760245 5.460957 42 H 5.864619 3.388140 6.100464 4.883938 2.130337 43 H 2.453822 6.789155 11.090153 6.193773 6.699918 44 H 8.045498 6.330036 7.073707 4.634140 3.130760 45 H 4.441694 8.666996 12.657848 7.060173 7.985214 46 H 4.893053 7.386558 10.135350 3.942087 5.942168 47 H 6.784520 10.817299 14.517736 8.512148 9.638012 48 H 7.108813 9.843552 12.398700 6.192832 8.047437 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933852 2.250279 0.000000 9 N 7.605814 10.630788 12.598775 0.000000 10 C 3.215011 2.983343 4.495782 10.344966 0.000000 11 C 2.490622 4.463423 5.935308 10.035325 1.559847 12 C 3.543467 2.433346 3.607524 10.356021 1.545744 13 C 4.661409 3.415424 4.392578 11.794253 1.534859 14 C 3.023482 5.387404 7.021133 10.088732 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502450 4.282522 4.641592 12.885318 2.569405 17 C 5.495085 3.710598 4.731085 12.199173 2.548880 18 C 1.379797 5.995186 7.735624 6.861009 4.432522 19 C 6.832971 5.202643 5.187315 14.186486 3.859096 20 C 6.827680 4.728604 5.264731 13.556316 3.840253 21 C 6.021341 2.196512 1.319623 12.187629 3.601377 22 C 2.309339 6.495602 7.940843 7.767779 4.814547 23 C 7.381506 5.363381 5.456894 14.468202 4.325070 24 C 2.456619 6.692307 8.566933 5.386745 5.534369 25 C 6.387544 1.319986 1.353158 11.659548 4.129271 26 C 3.740776 7.885867 9.651198 4.826643 6.826390 27 C 2.828673 6.456180 8.512924 4.829998 5.574908 28 C 4.874026 8.728355 10.560962 3.505541 7.917670 29 C 4.211918 7.456830 9.528314 3.508449 6.863769 30 C 5.066707 8.540209 10.508227 2.591493 7.937983 31 C 6.466827 9.667182 11.640318 1.157089 9.257715 32 H 3.324383 4.975821 6.088875 10.929000 2.141264 33 H 2.921890 2.735603 4.161718 9.370444 2.157146 34 H 4.010928 3.305703 3.916771 11.028440 2.189815 35 H 2.789735 5.287381 7.162960 9.298832 2.822641 36 H 4.059120 5.511307 6.980787 11.047467 2.769218 37 H 3.259918 6.392849 7.979887 10.142311 3.499807 38 H 3.770632 1.950290 4.081800 9.653515 1.941776 39 H 5.273531 3.574492 4.984765 11.504359 2.711061 40 H 7.560409 6.030733 5.727843 15.020418 4.719814 41 H 7.576271 5.313147 5.863318 13.978911 4.712511 42 H 6.363923 3.225817 2.147385 12.788528 4.007215 43 H 3.351265 7.356624 8.685056 7.736098 5.834642 44 H 7.100947 2.100451 2.148387 11.829676 4.965673 45 H 4.100857 8.318373 9.928736 5.628261 7.126483 46 H 2.444750 5.689812 7.832167 5.650219 4.780660 47 H 5.840288 9.688401 11.446359 3.484483 8.901494 48 H 4.840826 7.570281 9.703518 3.489456 7.181929 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675399 4.422626 5.905069 4.278554 2.219602 19 C 4.432173 4.393484 2.446658 4.862194 5.814056 20 C 4.733286 4.804583 2.435015 4.684620 6.165403 21 C 4.900758 2.535537 3.615899 6.121880 5.427472 22 C 3.916007 4.576075 6.192790 4.752208 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530788 7.036629 5.330405 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166604 6.682122 8.333420 6.593423 4.727558 27 C 5.211164 5.747837 7.034541 5.380277 4.114447 28 C 7.354619 7.797389 9.430521 7.667544 5.972629 29 C 6.571060 7.010549 8.300508 6.648714 5.498393 30 C 7.532646 7.944701 9.420305 7.695683 6.299092 31 C 8.911415 9.267232 10.721575 9.006379 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416014 2.742485 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450193 41 H 5.617354 5.715878 3.420722 5.387353 7.026749 42 H 5.086876 2.874596 3.923977 6.397654 5.602760 43 H 4.950646 5.457038 7.195037 5.791824 3.496425 44 H 6.496964 4.463366 5.019268 7.290405 7.000796 45 H 6.353398 6.877816 8.607201 6.892653 4.856991 46 H 4.553388 5.128045 6.179773 4.627295 3.701633 47 H 8.295331 8.709921 10.418308 8.638834 6.870415 48 H 7.031996 7.427396 8.542391 6.982392 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729295 4.310794 6.798870 4.487936 4.987972 22 C 6.646712 7.297455 1.365057 7.992978 8.555850 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798462 1.474481 9.249582 9.165300 25 C 4.861952 4.345266 7.250921 5.529778 5.066682 26 C 9.112492 9.156485 2.509588 10.475910 10.518603 27 C 8.083711 7.567607 2.480818 9.389339 8.941230 28 C 10.302033 10.145722 3.778048 11.659434 11.522392 29 C 9.400963 8.732622 3.759061 10.690179 10.097017 30 C 10.435949 9.960609 4.269541 11.761409 11.335885 31 C 11.783957 11.180472 5.703927 13.095578 12.546949 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742157 34 H 2.888382 4.132013 4.740901 4.163710 5.122269 35 H 4.573335 3.848954 4.086573 5.597078 5.005701 36 H 3.398189 2.998778 5.344249 4.179508 3.846818 37 H 4.559789 4.625169 4.298079 5.519352 5.571653 38 H 4.022770 2.918534 4.926469 5.081355 4.236779 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660726 4.801610 7.060739 4.346272 5.358925 43 H 7.565814 8.337010 2.207954 8.900177 9.581542 44 H 5.748220 4.895789 7.966434 6.310733 5.522880 45 H 9.241581 9.551495 2.739006 10.604820 10.885638 46 H 7.313419 6.601652 2.664370 8.576610 7.966086 47 H 11.237195 11.178217 4.653450 12.602215 12.552815 48 H 9.734339 8.808951 4.626268 10.970943 10.142627 21 22 23 24 25 21 C 0.000000 22 C 6.868504 0.000000 23 C 5.043300 8.835301 0.000000 24 C 7.775664 2.538227 9.791865 0.000000 25 C 2.087989 7.680943 5.595092 7.925370 0.000000 26 C 8.844737 3.029946 11.092074 1.398755 9.069924 27 C 7.889178 3.766723 9.742767 1.398227 7.678641 28 C 9.864807 4.410950 12.192867 2.419302 9.875420 29 C 9.015187 4.948611 10.974831 2.418631 8.610337 30 C 9.945661 5.212612 12.144148 2.795254 9.669837 31 C 11.167799 6.623553 13.418097 4.229658 10.739246 32 H 4.940908 4.218814 4.815518 5.690457 6.035508 33 H 3.203850 3.832676 6.120535 4.605622 3.871772 34 H 2.648082 4.578743 5.108106 5.994940 4.136968 35 H 6.393204 4.854216 5.749661 4.886785 6.519109 36 H 6.153584 5.777888 4.341757 6.391556 6.577656 37 H 7.003245 4.628216 5.943319 5.360820 7.591878 38 H 3.702623 5.675481 5.133694 5.598711 3.171079 39 H 4.708108 7.286805 3.369637 7.427929 4.306945 40 H 4.986890 8.486825 2.159289 9.959132 6.266776 41 H 5.781232 9.433180 2.138943 9.846513 5.544532 42 H 1.080659 6.923259 5.139252 8.155114 3.146952 43 H 7.607703 1.079182 9.805858 2.942458 8.489483 44 H 3.132014 8.509072 6.182851 8.500614 1.080530 45 H 9.029546 2.734912 11.337369 2.159060 9.482394 46 H 7.255308 4.024905 8.833412 2.140990 6.933330 47 H 10.735345 5.073704 13.185218 3.402322 10.807209 48 H 9.313645 5.888647 11.124689 3.401640 8.674705 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809173 6.133871 8.073754 7.511009 8.384840 33 H 5.709610 4.866065 6.793985 6.099904 6.965695 34 H 7.037292 6.422612 8.245274 7.725849 8.553183 35 H 6.208854 4.685999 7.148626 5.868628 7.006726 36 H 7.673269 6.362483 8.730086 7.598745 8.701652 37 H 6.500601 5.568219 7.600415 6.816595 7.742331 38 H 6.934389 5.214759 7.774887 6.282888 7.495153 39 H 8.815333 7.018236 9.696784 8.090639 9.378227 40 H 11.126217 10.208064 12.358856 11.536310 12.551051 41 H 11.224214 9.494961 12.156476 10.573938 11.864469 42 H 9.154358 8.433530 10.255868 9.616153 10.469749 43 H 2.921029 4.307775 4.254802 5.307916 5.290328 44 H 9.644680 8.103510 10.338599 8.912471 10.006109 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385104 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282731 3.277209 0.000000 34 H 9.915842 2.613036 1.778631 0.000000 35 H 8.253181 3.057151 4.231623 4.726587 0.000000 36 H 9.984728 2.502766 4.713979 4.540447 1.774279 37 H 9.057427 2.480725 4.851979 4.875152 1.772862 38 H 8.660178 4.038193 2.586019 3.467530 3.459955 39 H 10.528895 4.291892 4.529121 4.591823 3.529978 40 H 13.912161 4.480255 6.133129 4.639569 6.470637 41 H 13.013086 5.771303 6.598841 6.124998 5.566012 42 H 11.739046 4.899315 3.588780 2.548362 6.825076 43 H 6.630667 5.153878 4.677173 5.364101 5.908641 44 H 10.977087 6.968151 4.766739 5.188992 7.119655 45 H 4.581282 6.841819 5.931505 7.069563 6.667472 46 H 4.598915 5.560690 4.360105 5.905330 3.838148 47 H 2.670946 8.953416 7.691510 9.091769 8.164350 48 H 2.672874 8.037533 6.577088 8.241392 6.090554 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128707 4.680006 2.435973 0.000000 40 H 4.990795 6.172177 6.056493 4.945695 0.000000 41 H 4.505567 6.271614 4.790546 2.501493 4.290932 42 H 6.420792 7.176776 4.530112 5.371930 4.624062 43 H 6.813187 5.588180 6.670874 8.347800 9.325440 44 H 7.261056 8.340702 3.696197 4.694896 7.081782 45 H 7.979179 6.701663 7.471985 9.321995 11.165799 46 H 5.535948 4.965343 4.288030 5.996039 9.448498 47 H 9.713271 8.508936 8.810430 10.755613 13.263525 48 H 7.846820 7.236358 6.354668 8.060382 11.875618 41 42 43 44 45 41 H 0.000000 42 H 6.240415 0.000000 43 H 10.477868 7.589904 0.000000 44 H 5.812868 4.161988 9.319755 0.000000 45 H 11.661209 9.215466 2.264177 10.139538 0.000000 46 H 8.474596 7.866695 4.773326 7.332917 4.286454 47 H 13.207980 11.078461 4.708024 11.277728 2.455120 48 H 10.516621 10.006842 6.327831 8.855302 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748963 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995217599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3396 3179. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 723. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000000977 -0.000000674 2 9 0.000000108 -0.000000843 -0.000000223 3 9 -0.000000088 0.000000197 -0.000000083 4 8 -0.000000108 0.000000510 0.000000199 5 7 -0.000000036 -0.000000271 0.000000778 6 7 0.000000131 0.000000000 -0.000000416 7 7 -0.000000334 0.000000011 0.000001408 8 7 -0.000000306 -0.000000211 0.000001674 9 7 -0.000000169 0.000001031 0.000000070 10 6 -0.000000065 0.000000009 0.000000058 11 6 0.000000040 -0.000000119 -0.000000561 12 6 -0.000000021 -0.000000349 0.000000428 13 6 -0.000000079 0.000000007 -0.000000067 14 6 0.000000058 0.000000325 -0.000000912 15 6 0.000000049 -0.000000346 -0.000000525 16 6 0.000000181 -0.000000334 -0.000000224 17 6 0.000000012 0.000000502 0.000000216 18 6 0.000000137 -0.000000309 -0.000000398 19 6 0.000000062 -0.000000332 -0.000000098 20 6 -0.000000014 0.000000595 0.000000036 21 6 0.000000160 -0.000000969 0.000001248 22 6 0.000000187 -0.000000796 -0.000000689 23 6 0.000000001 0.000000161 -0.000000050 24 6 0.000000021 -0.000000023 -0.000000366 25 6 0.000000028 -0.000000116 0.000001424 26 6 0.000000005 -0.000000267 -0.000000472 27 6 -0.000000063 0.000000465 -0.000000091 28 6 0.000000022 -0.000000024 -0.000000216 29 6 -0.000000212 0.000000764 -0.000000136 30 6 -0.000000109 0.000000506 -0.000000102 31 6 0.000000140 0.000000873 -0.000000145 32 1 0.000000156 -0.000000475 -0.000000687 33 1 -0.000000059 -0.000000472 0.000000452 34 1 0.000000086 -0.000000827 0.000000256 35 1 0.000000023 0.000000646 -0.000000790 36 1 0.000000074 0.000000452 -0.000000928 37 1 0.000000139 0.000000203 -0.000001312 38 1 -0.000000097 0.000000433 0.000000527 39 1 -0.000000153 0.000000832 0.000000191 40 1 0.000000083 -0.000000670 -0.000000218 41 1 -0.000000134 0.000000956 0.000000127 42 1 -0.000000043 -0.000001054 0.000001143 43 1 0.000000177 -0.000001107 -0.000000672 44 1 -0.000000292 0.000000367 0.000001889 45 1 0.000000154 -0.000000635 -0.000000596 46 1 -0.000000036 0.000000667 -0.000000122 47 1 0.000000090 -0.000000153 -0.000000395 48 1 -0.000000123 0.000001169 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000528 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 0.000000042 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 42 74 76 117 DE= -9.55D-12 DEPred=-1.34D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 9.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00039 0.00283 0.00324 0.00437 0.00539 Eigenvalues --- 0.00920 0.01021 0.01168 0.01539 0.01705 Eigenvalues --- 0.01861 0.01940 0.02035 0.02097 0.02124 Eigenvalues --- 0.02174 0.02190 0.02201 0.02214 0.02230 Eigenvalues --- 0.02235 0.02237 0.02263 0.02272 0.02298 Eigenvalues --- 0.02304 0.02314 0.02357 0.02392 0.02507 Eigenvalues --- 0.02563 0.02917 0.02955 0.03913 0.04902 Eigenvalues --- 0.05050 0.05294 0.05511 0.05568 0.05686 Eigenvalues --- 0.05831 0.05848 0.06412 0.06602 0.07112 Eigenvalues --- 0.08018 0.08321 0.08705 0.09457 0.12424 Eigenvalues --- 0.14339 0.14697 0.15294 0.15971 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16016 0.16025 Eigenvalues --- 0.16044 0.16084 0.16131 0.16787 0.17206 Eigenvalues --- 0.17978 0.19320 0.21144 0.22027 0.22237 Eigenvalues --- 0.22829 0.23098 0.23203 0.24030 0.24175 Eigenvalues --- 0.24433 0.24752 0.24890 0.25042 0.25259 Eigenvalues --- 0.25495 0.25861 0.26382 0.27012 0.27457 Eigenvalues --- 0.28264 0.28809 0.29555 0.30502 0.32077 Eigenvalues --- 0.32403 0.32783 0.34263 0.34566 0.34664 Eigenvalues --- 0.34784 0.34843 0.34996 0.35204 0.35334 Eigenvalues --- 0.35517 0.35537 0.35583 0.35659 0.35699 Eigenvalues --- 0.35759 0.35867 0.35938 0.35994 0.36222 Eigenvalues --- 0.36640 0.40475 0.42485 0.42537 0.42877 Eigenvalues --- 0.43324 0.44654 0.45382 0.46442 0.46636 Eigenvalues --- 0.46975 0.47151 0.47821 0.48101 0.48222 Eigenvalues --- 0.49203 0.49903 0.50070 0.51485 0.52600 Eigenvalues --- 0.53287 0.53753 0.55213 0.56685 0.61387 Eigenvalues --- 0.64012 0.67068 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.40014394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.04529 -0.04529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 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1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 -0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 -0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 -0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 -0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07497 A72 2.10714 0.00000 -0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 -0.00000 0.00000 0.00000 2.09420 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 0.00000 0.00000 -0.00479 D4 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D5 -2.79978 -0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71854 D7 1.40387 0.00000 0.00000 -0.00000 -0.00000 1.40387 D8 3.11045 -0.00000 -0.00000 0.00000 0.00000 3.11045 D9 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D10 -0.99011 0.00000 -0.00000 0.00001 0.00001 -0.99010 D11 1.09651 0.00000 -0.00000 0.00001 0.00001 1.09651 D12 -3.12425 0.00000 -0.00000 0.00001 0.00001 -3.12425 D13 2.11074 0.00000 -0.00000 0.00001 0.00001 2.11075 D14 -2.08583 0.00000 -0.00000 0.00001 0.00001 -2.08582 D15 -0.02340 0.00000 -0.00000 0.00001 0.00001 -0.02339 D16 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 -0.00000 -0.00000 -0.00000 -0.00000 -3.11066 D19 0.03582 0.00000 0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 -0.00000 -0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 -0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 -0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00169 D80 -3.13964 0.00000 -0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D83 3.13223 0.00000 -0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13286 0.00000 -0.00000 -0.00000 -0.00000 -3.13286 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13772 D88 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D89 -3.02251 -0.00000 -0.00000 -0.00000 -0.00000 -3.02251 D90 0.12004 -0.00000 -0.00000 -0.00000 -0.00000 0.12004 D91 0.12579 -0.00000 -0.00000 -0.00000 -0.00000 0.12579 D92 -3.01485 -0.00000 -0.00000 0.00000 -0.00000 -3.01485 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.840890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759752 2.566669 2 9 0 -3.543444 -1.054989 1.754659 3 9 0 -7.013411 -1.082255 -1.381391 4 8 0 -0.862330 0.244463 -1.287221 5 7 0 -2.099014 2.037835 0.691462 6 7 0 1.536898 -1.035414 0.247056 7 7 0 -1.809541 2.731362 -0.433548 8 7 0 -3.459835 3.749823 0.707952 9 7 0 8.612160 1.017473 -1.643641 10 6 0 -1.548990 -0.227381 -0.153787 11 6 0 -0.892901 -1.582430 0.254274 12 6 0 -1.400877 0.801090 0.990605 13 6 0 -3.031319 -0.457731 -0.478488 14 6 0 -0.803454 -2.536956 -0.940199 15 6 0 0.470509 -1.411111 0.874474 16 6 0 -3.957856 -0.859272 0.478605 17 6 0 -3.517294 -0.278543 -1.772413 18 6 0 2.641096 -0.992007 1.073314 19 6 0 -5.295857 -1.076190 0.211086 20 6 0 -4.853220 -0.484097 -2.093815 21 6 0 -3.086804 2.660119 1.352001 22 6 0 2.395868 -1.350557 2.367410 23 6 0 -5.720543 -0.879302 -1.091536 24 6 0 3.935179 -0.570504 0.506057 25 6 0 -2.652971 3.745236 -0.378320 26 6 0 5.119446 -0.637711 1.247346 27 6 0 3.985939 -0.089296 -0.805774 28 6 0 6.322560 -0.229923 0.699553 29 6 0 5.185169 0.320122 -1.363190 30 6 0 6.361191 0.252961 -0.611894 31 6 0 7.606789 0.676051 -1.183733 32 1 0 -1.543586 -2.021497 1.015030 33 1 0 -0.341139 1.025306 1.121026 34 1 0 -1.805779 0.414236 1.924115 35 1 0 -0.140029 -2.123303 -1.698977 36 1 0 -1.788616 -2.697643 -1.382182 37 1 0 -0.408854 -3.503389 -0.619099 38 1 0 -1.035536 1.201898 -1.363754 39 1 0 -2.814126 0.022663 -2.538481 40 1 0 -5.978578 -1.386692 0.991371 41 1 0 -5.223750 -0.343273 -3.101746 42 1 0 -3.491569 2.291207 2.283609 43 1 0 3.081605 -1.391264 3.199720 44 1 0 -2.680964 4.504516 -1.146600 45 1 0 5.108618 -1.019506 2.261899 46 1 0 3.068333 -0.041185 -1.378680 47 1 0 7.236055 -0.286192 1.280126 48 1 0 5.216710 0.693822 -2.380171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629872 4.257932 6.293238 0.000000 5 N 5.098641 3.575237 6.179238 2.942916 0.000000 6 N 2.557510 5.299351 8.704126 3.122240 4.781444 7 N 5.972424 4.704373 6.520916 2.794751 1.352932 8 N 7.172587 4.918211 6.351553 4.797426 2.187009 9 N 9.349649 12.790710 15.768199 9.512651 11.010136 10 C 3.871300 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091073 6.355015 2.390539 3.840854 12 C 3.691042 2.935882 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909609 14 C 3.909395 4.118984 6.393306 2.803601 5.026878 15 C 1.748576 4.124727 7.823435 3.031552 4.304784 16 C 5.218959 1.355860 3.584093 3.730771 3.448743 17 C 6.256459 3.611618 3.608557 2.749142 3.667125 18 C 2.536730 6.222278 9.962090 4.401701 5.638652 19 C 6.514868 2.335384 2.342224 4.862634 4.488621 20 C 7.391056 4.105140 2.351971 4.136254 4.658707 21 C 5.970972 3.764662 6.074129 4.212977 1.341372 22 C 1.717605 5.978148 10.132128 5.149395 5.873156 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597601 11.121869 5.186146 6.576419 25 C 7.105477 5.327729 6.582116 4.035828 2.089622 26 C 4.709789 8.687760 12.422323 6.556211 7.718401 27 C 4.970122 8.011242 11.059069 4.883533 6.617632 28 C 6.082373 9.956506 13.524234 7.469601 8.721565 29 C 6.287465 9.370198 12.278939 6.048449 7.760893 30 C 6.764310 10.267089 13.463095 7.255026 8.744117 31 C 8.194883 11.660118 14.726879 8.480740 9.978649 32 H 2.772960 2.341073 6.045163 3.301370 4.109911 33 H 3.318819 3.870902 7.431226 2.584764 2.073611 34 H 3.408572 2.281846 6.347069 3.351357 2.059488 35 H 4.370556 4.965091 6.959024 2.509497 5.183328 36 H 4.781762 3.951899 5.468817 3.085938 5.178908 37 H 3.808999 4.631959 7.075532 3.833852 5.939644 38 H 5.231723 4.594305 6.399426 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873607 40 H 6.910533 2.573424 2.606446 5.833408 5.183468 41 H 8.348630 5.187932 2.590097 4.760244 5.460960 42 H 5.864614 3.388142 6.100479 4.883941 2.130337 43 H 2.453822 6.789151 11.090150 6.193776 6.699917 44 H 8.045502 6.330029 7.073700 4.634140 3.130760 45 H 4.441693 8.666991 12.657847 7.060176 7.985209 46 H 4.893053 7.386556 10.135353 3.942089 5.942162 47 H 6.784520 10.817293 14.517736 8.512150 9.638005 48 H 7.108813 9.843549 12.398704 6.192833 8.047429 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933849 2.250279 0.000000 9 N 7.605815 10.630785 12.598761 0.000000 10 C 3.215011 2.983340 4.495784 10.344964 0.000000 11 C 2.490622 4.463422 5.935309 10.035325 1.559847 12 C 3.543463 2.433346 3.607524 10.356012 1.545744 13 C 4.661409 3.415418 4.392582 11.794253 1.534859 14 C 3.023483 5.387400 7.021135 10.088735 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502450 4.282515 4.641592 12.885317 2.569405 17 C 5.495085 3.710594 4.731093 12.199176 2.548880 18 C 1.379797 5.995189 7.735619 6.861010 4.432522 19 C 6.832971 5.202635 5.187317 14.186485 3.859096 20 C 6.827681 4.728598 5.264740 13.556320 3.840253 21 C 6.021336 2.196512 1.319623 12.187613 3.601379 22 C 2.309339 6.495606 7.940840 7.767779 4.814547 23 C 7.381507 5.363374 5.456899 14.468204 4.325069 24 C 2.456619 6.692308 8.566926 5.386745 5.534369 25 C 6.387543 1.319986 1.353158 11.659541 4.129271 26 C 3.740776 7.885869 9.651190 4.826644 6.826389 27 C 2.828673 6.456180 8.512917 4.829998 5.574907 28 C 4.874026 8.728356 10.560951 3.505542 7.917669 29 C 4.211918 7.456828 9.528304 3.508449 6.863768 30 C 5.066707 8.540208 10.508215 2.591493 7.937982 31 C 6.466827 9.667179 11.640306 1.157089 9.257714 32 H 3.324383 4.975820 6.088878 10.929000 2.141265 33 H 2.921885 2.735605 4.161717 9.370432 2.157146 34 H 4.010922 3.305702 3.916771 11.028428 2.189815 35 H 2.789736 5.287377 7.162962 9.298835 2.822641 36 H 4.059121 5.511301 6.980791 11.047470 2.769217 37 H 3.259919 6.392846 7.979889 10.142316 3.499807 38 H 3.770635 1.950289 4.081802 9.653517 1.941776 39 H 5.273532 3.574490 4.984775 11.504364 2.711061 40 H 7.560409 6.030724 5.727842 15.020417 4.719814 41 H 7.576272 5.313143 5.863329 13.978917 4.712511 42 H 6.363917 3.225817 2.147385 12.788508 4.007219 43 H 3.351265 7.356630 8.685052 7.736097 5.834642 44 H 7.100948 2.100451 2.148387 11.829673 4.965672 45 H 4.100857 8.318376 9.928728 5.628262 7.126482 46 H 2.444750 5.689811 7.832161 5.650220 4.780659 47 H 5.840288 9.688401 11.446347 3.484483 8.901493 48 H 4.840826 7.570278 9.703508 3.489456 7.181928 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844200 4.480140 17 C 3.563008 3.644050 1.393744 3.627387 4.918464 18 C 3.675399 4.422622 5.905069 4.278554 2.219602 19 C 4.432174 4.393484 2.446658 4.862199 5.814055 20 C 4.733285 4.804584 2.435015 4.684619 6.165402 21 C 4.900759 2.535537 3.615904 6.121883 5.427469 22 C 3.916007 4.576073 6.192789 4.752208 2.437116 23 C 5.060802 5.081195 2.790246 5.191192 6.517448 24 C 4.939407 5.530782 7.036629 5.330406 3.584172 25 C 5.646419 3.479898 4.221151 6.572849 6.157396 26 C 6.166604 6.682116 8.333419 6.593424 4.727558 27 C 5.211164 5.747830 7.034541 5.380278 4.114447 28 C 7.354619 7.797382 9.430521 7.667546 5.972629 29 C 6.571060 7.010541 8.300508 6.648716 5.498393 30 C 7.532646 7.944693 9.420305 7.695685 6.299093 31 C 8.911416 9.267223 10.721576 9.006382 7.714853 32 H 1.093124 2.826298 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579862 34 H 2.758331 1.088596 2.834568 4.233023 3.100826 35 H 2.162070 4.168413 3.552926 1.089489 2.739091 36 H 2.173475 4.245185 2.716280 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755749 39 H 3.750588 3.880421 2.126387 3.626148 4.949019 40 H 5.142542 5.073632 3.421957 5.642338 6.450193 41 H 5.617352 5.715879 3.420722 5.387351 7.026748 42 H 5.086879 2.874596 3.923987 6.397660 5.602757 43 H 4.950646 5.457037 7.195036 5.791824 3.496425 44 H 6.496963 4.463366 5.019265 7.290402 7.000797 45 H 6.353398 6.877811 8.607200 6.892654 4.856991 46 H 4.553388 5.128038 6.179774 4.627296 3.701633 47 H 8.295332 8.709914 10.418307 8.638836 6.870415 48 H 7.031996 7.427388 8.542392 6.982393 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821507 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729299 4.310803 6.798863 4.487941 4.987982 22 C 6.646710 7.297454 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798463 1.474481 9.249581 9.165302 25 C 4.861948 4.345267 7.250921 5.529773 5.066682 26 C 9.112490 9.156486 2.509588 10.475908 10.518604 27 C 8.083710 7.567609 2.480818 9.389340 8.941233 28 C 10.302031 10.145723 3.778047 11.659433 11.522393 29 C 9.400962 8.732625 3.759061 10.690180 10.097021 30 C 10.435947 9.960611 4.269541 11.761408 11.335888 31 C 11.783955 11.180475 5.703927 13.095578 12.546953 32 H 2.732621 3.834482 4.309851 3.952147 4.793974 33 H 4.128557 4.489986 3.600772 5.458343 5.742157 34 H 2.888383 4.132015 4.740894 4.163711 5.122271 35 H 4.573340 3.848955 4.086573 5.597084 5.005703 36 H 3.398196 2.998775 5.344250 4.179515 3.846817 37 H 4.559794 4.625166 4.298080 5.519356 5.571651 38 H 4.022768 2.918532 4.926474 5.081352 4.236776 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660735 4.801624 7.060729 4.346283 5.358941 43 H 7.565811 8.337010 2.207954 8.900173 9.581540 44 H 5.748214 4.895788 7.966437 6.310725 5.522877 45 H 9.241578 9.551495 2.739006 10.604817 10.885638 46 H 7.313419 6.601655 2.664370 8.576611 7.966089 47 H 11.237192 11.178219 4.653449 12.602213 12.552817 48 H 9.734339 8.808955 4.626268 10.970944 10.142632 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043308 8.835299 0.000000 24 C 7.775654 2.538227 9.791865 0.000000 25 C 2.087989 7.680945 5.595089 7.925368 0.000000 26 C 8.844726 3.029946 11.092074 1.398755 9.069922 27 C 7.889168 3.766723 9.742769 1.398227 7.678638 28 C 9.864794 4.410950 12.192867 2.419302 9.875416 29 C 9.015175 4.948611 10.974833 2.418631 8.610332 30 C 9.945648 5.212611 12.144150 2.795255 9.669833 31 C 11.167784 6.623553 13.418100 4.229659 10.739240 32 H 4.940911 4.218814 4.815516 5.690457 6.035509 33 H 3.203848 3.832676 6.120535 4.605615 3.871773 34 H 2.648081 4.578738 5.108108 5.994931 4.136968 35 H 6.393206 4.854216 5.749666 4.886786 6.519107 36 H 6.153589 5.777888 4.341760 6.391557 6.577654 37 H 7.003248 4.628216 5.943321 5.360822 7.591877 38 H 3.702626 5.675487 5.133691 5.598716 3.171079 39 H 4.708118 7.286805 3.369636 7.427932 4.306949 40 H 4.986892 8.486821 2.159289 9.959130 6.266769 41 H 5.781243 9.433180 2.138943 9.846516 5.544534 42 H 1.080659 6.923249 5.139266 8.155101 3.146952 43 H 7.607696 1.079181 9.805855 2.942457 8.489486 44 H 3.132014 8.509076 6.182844 8.500615 1.080530 45 H 9.029535 2.734911 11.337367 2.159060 9.482394 46 H 7.255300 4.024905 8.833415 2.140990 6.933327 47 H 10.735331 5.073704 13.185218 3.402322 10.807206 48 H 9.313633 5.888647 11.124693 3.401640 8.674699 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809173 6.133871 8.073754 7.511009 8.384841 33 H 5.709604 4.866056 6.793977 6.099893 6.965684 34 H 7.037283 6.422603 8.245264 7.725839 8.553172 35 H 6.208855 4.686001 7.148628 5.868630 7.006729 36 H 7.673270 6.362484 8.730088 7.598747 8.701654 37 H 6.500603 5.568221 7.600418 6.816598 7.742334 38 H 6.934394 5.214762 7.774890 6.282890 7.495156 39 H 8.815336 7.018239 9.696787 8.090643 9.378231 40 H 11.126214 10.208064 12.358854 11.536309 12.551049 41 H 11.224216 9.494966 12.156480 10.573943 11.864474 42 H 9.154342 8.433517 10.255849 9.616137 10.469731 43 H 2.921028 4.307775 4.254802 5.307916 5.290328 44 H 9.644681 8.103510 10.338599 8.912470 10.006108 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282720 3.277213 0.000000 34 H 9.915831 2.613039 1.778631 0.000000 35 H 8.253184 3.057151 4.231619 4.726586 0.000000 36 H 9.984730 2.502766 4.713978 4.540450 1.774279 37 H 9.057432 2.480725 4.851979 4.875153 1.772862 38 H 8.660180 4.038193 2.586021 3.467531 3.459952 39 H 10.528900 4.291888 4.529122 4.591825 3.529976 40 H 13.912160 4.480256 6.133129 4.639570 6.470643 41 H 13.013091 5.771299 6.598841 6.125001 5.566012 42 H 11.739026 4.899321 3.588776 2.548361 6.825079 43 H 6.630667 5.153878 4.677174 5.364095 5.908641 44 H 10.977085 6.968150 4.766740 5.188991 7.119653 45 H 4.581283 6.841819 5.931501 7.069554 6.667473 46 H 4.598915 5.560690 4.360095 5.905322 3.838149 47 H 2.670947 8.953416 7.691502 9.091759 8.164352 48 H 2.672875 8.037534 6.577077 8.241383 6.090556 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804890 0.000000 39 H 3.128699 4.680000 2.435971 0.000000 40 H 4.990804 6.172183 6.056490 4.945695 0.000000 41 H 4.505564 6.271611 4.790543 2.501493 4.290932 42 H 6.420802 7.176781 4.530116 5.371943 4.624071 43 H 6.813187 5.588180 6.670880 8.347801 9.325435 44 H 7.261052 8.340700 3.696197 4.694898 7.081773 45 H 7.979180 6.701665 7.471990 9.321997 11.165795 46 H 5.535949 4.965345 4.288032 5.996043 9.448499 47 H 9.713273 8.508939 8.810433 10.755616 13.263522 48 H 7.846822 7.236361 6.354669 8.060387 11.875618 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477867 7.589892 0.000000 44 H 5.812866 4.161989 9.319760 0.000000 45 H 11.661210 9.215449 2.264176 10.139540 0.000000 46 H 8.474601 7.866684 4.773326 7.332917 4.286454 47 H 13.207983 11.078442 4.708023 11.277728 2.455120 48 H 10.516627 10.006827 6.327831 8.855300 4.949342 46 47 48 46 H 0.000000 47 H 4.949666 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629335 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2996695169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3130 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 -0.000001022 -0.000000637 2 9 0.000000144 -0.000000879 -0.000000203 3 9 0.000000009 0.000000203 -0.000000076 4 8 -0.000000050 0.000000464 0.000000166 5 7 -0.000000091 -0.000000357 0.000000861 6 7 0.000000053 -0.000000031 -0.000000374 7 7 -0.000000013 0.000000223 0.000001332 8 7 -0.000000261 -0.000000452 0.000001652 9 7 -0.000000173 0.000000964 0.000000051 10 6 0.000000011 -0.000000001 -0.000000051 11 6 0.000000086 -0.000000142 -0.000000506 12 6 0.000000002 -0.000000441 0.000000398 13 6 0.000000002 0.000000025 0.000000019 14 6 0.000000081 0.000000305 -0.000000908 15 6 0.000000165 -0.000000311 -0.000000598 16 6 0.000000076 -0.000000370 -0.000000112 17 6 -0.000000120 0.000000543 0.000000034 18 6 0.000000107 -0.000000306 -0.000000541 19 6 0.000000034 -0.000000370 -0.000000153 20 6 -0.000000056 0.000000609 0.000000071 21 6 -0.000000126 -0.000000734 0.000001184 22 6 0.000000154 -0.000000757 -0.000000631 23 6 -0.000000029 0.000000145 -0.000000068 24 6 0.000000043 -0.000000012 -0.000000350 25 6 -0.000000134 -0.000000026 0.000001546 26 6 -0.000000022 -0.000000222 -0.000000453 27 6 -0.000000049 0.000000441 -0.000000112 28 6 0.000000032 -0.000000062 -0.000000139 29 6 -0.000000266 0.000000758 -0.000000184 30 6 -0.000000135 0.000000473 -0.000000117 31 6 0.000000199 0.000000961 -0.000000158 32 1 0.000000117 -0.000000455 -0.000000665 33 1 0.000000001 -0.000000477 0.000000445 34 1 0.000000057 -0.000000857 0.000000298 35 1 0.000000012 0.000000647 -0.000000774 36 1 0.000000056 0.000000450 -0.000000929 37 1 0.000000126 0.000000222 -0.000001299 38 1 -0.000000121 0.000000469 0.000000584 39 1 -0.000000130 0.000000878 0.000000183 40 1 0.000000108 -0.000000685 -0.000000233 41 1 -0.000000129 0.000000969 0.000000149 42 1 -0.000000029 -0.000001067 0.000001050 43 1 0.000000208 -0.000001105 -0.000000619 44 1 -0.000000258 0.000000326 0.000001933 45 1 0.000000165 -0.000000612 -0.000000592 46 1 -0.000000030 0.000000674 -0.000000116 47 1 0.000000113 -0.000000152 -0.000000397 48 1 -0.000000109 0.000001157 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000073 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 42 74 76 118 DE= 1.68D-11 DEPred=-1.84D-12 R=-9.14D+00 Trust test=-9.14D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00039 0.00264 0.00329 0.00402 0.00542 Eigenvalues --- 0.00944 0.01020 0.01160 0.01540 0.01712 Eigenvalues --- 0.01862 0.01959 0.02033 0.02093 0.02125 Eigenvalues --- 0.02173 0.02191 0.02201 0.02215 0.02231 Eigenvalues --- 0.02235 0.02238 0.02263 0.02272 0.02300 Eigenvalues --- 0.02304 0.02315 0.02355 0.02390 0.02512 Eigenvalues --- 0.02565 0.02909 0.02950 0.03914 0.04908 Eigenvalues --- 0.05036 0.05294 0.05511 0.05534 0.05674 Eigenvalues --- 0.05753 0.05835 0.06402 0.06605 0.07066 Eigenvalues --- 0.07921 0.08322 0.08701 0.09455 0.12373 Eigenvalues --- 0.14337 0.14739 0.15305 0.15973 0.15996 Eigenvalues --- 0.16002 0.16003 0.16009 0.16017 0.16029 Eigenvalues --- 0.16044 0.16091 0.16130 0.16790 0.17218 Eigenvalues --- 0.18009 0.19318 0.21100 0.22027 0.22238 Eigenvalues --- 0.22830 0.23133 0.23208 0.24033 0.24178 Eigenvalues --- 0.24441 0.24772 0.24889 0.25044 0.25269 Eigenvalues --- 0.25521 0.25861 0.26382 0.27080 0.27476 Eigenvalues --- 0.28275 0.28832 0.29560 0.30534 0.32068 Eigenvalues --- 0.32410 0.32778 0.34292 0.34571 0.34663 Eigenvalues --- 0.34785 0.34843 0.35002 0.35188 0.35341 Eigenvalues --- 0.35517 0.35535 0.35584 0.35659 0.35701 Eigenvalues --- 0.35764 0.35871 0.35941 0.35995 0.36224 Eigenvalues --- 0.36679 0.40497 0.42494 0.42574 0.42933 Eigenvalues --- 0.43318 0.44659 0.45448 0.46443 0.46670 Eigenvalues --- 0.46969 0.47146 0.47812 0.48105 0.48233 Eigenvalues --- 0.49240 0.49917 0.50095 0.51482 0.52599 Eigenvalues --- 0.53286 0.53766 0.55225 0.56692 0.61427 Eigenvalues --- 0.64019 0.67056 1.29937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.29043909D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.94229914D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010580 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 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92104 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06570 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63380 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57959 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04672 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64327 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79489 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00001 -0.00001 1.91646 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91994 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00001 -0.00001 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21026 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00001 -0.00001 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24838 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 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0.00000 -0.00003 -0.00003 0.01524 D103 0.00576 -0.00000 0.00000 -0.00002 -0.00002 0.00575 D104 -3.12726 -0.00000 0.00000 -0.00003 -0.00003 -3.12729 D105 3.13583 0.00000 0.00000 0.00002 0.00002 3.13585 D106 -0.00429 0.00000 0.00000 0.00002 0.00002 -0.00427 D107 -0.00483 0.00000 0.00000 0.00001 0.00001 -0.00482 D108 3.13823 -0.00000 0.00000 0.00002 0.00002 3.13825 D109 -0.00283 -0.00000 0.00000 0.00001 0.00001 -0.00282 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14038 D111 3.13032 -0.00000 0.00000 0.00002 0.00002 3.13034 D112 -0.00724 -0.00000 0.00000 0.00001 0.00001 -0.00723 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 0.00001 0.00001 3.13648 D120 -0.00341 0.00000 0.00000 0.00001 0.00001 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00001 -0.00001 0.00201 D122 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000660 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-8.031358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739687 -1.759834 2.566642 2 9 0 -3.543459 -1.054982 1.754652 3 9 0 -7.013390 -1.082247 -1.381436 4 8 0 -0.862324 0.244514 -1.287194 5 7 0 -2.099025 2.037841 0.691520 6 7 0 1.536899 -1.035380 0.247055 7 7 0 -1.809520 2.731416 -0.433454 8 7 0 -3.459942 3.749757 0.707974 9 7 0 8.612176 1.017399 -1.643689 10 6 0 -1.548986 -0.227352 -0.153771 11 6 0 -0.892899 -1.582406 0.254274 12 6 0 -1.400879 0.801098 0.990643 13 6 0 -3.031313 -0.457701 -0.478484 14 6 0 -0.803458 -2.536923 -0.940206 15 6 0 0.470516 -1.411103 0.874469 16 6 0 -3.957858 -0.859256 0.478596 17 6 0 -3.517276 -0.278504 -1.772413 18 6 0 2.641106 -0.992015 1.073303 19 6 0 -5.295854 -1.076181 0.211060 20 6 0 -4.853197 -0.484063 -2.093831 21 6 0 -3.086889 2.660056 1.352016 22 6 0 2.395890 -1.350630 2.367385 23 6 0 -5.720528 -0.879284 -1.091566 24 6 0 3.935188 -0.570502 0.506050 25 6 0 -2.652999 3.745250 -0.378241 26 6 0 5.119428 -0.637529 1.247401 27 6 0 3.985977 -0.089476 -0.805847 28 6 0 6.322543 -0.229760 0.699597 29 6 0 5.185207 0.319928 -1.363274 30 6 0 6.361202 0.252934 -0.611921 31 6 0 7.606801 0.676001 -1.183770 32 1 0 -1.543585 -2.021475 1.015026 33 1 0 -0.341142 1.025319 1.121064 34 1 0 -1.805774 0.414224 1.924146 35 1 0 -0.140030 -2.123272 -1.698983 36 1 0 -1.788621 -2.697602 -1.382188 37 1 0 -0.408864 -3.503360 -0.619109 38 1 0 -1.035527 1.201950 -1.363706 39 1 0 -2.814102 0.022712 -2.538471 40 1 0 -5.978584 -1.386695 0.991333 41 1 0 -5.223717 -0.343233 -3.101766 42 1 0 -3.491690 2.291090 2.283585 43 1 0 3.081637 -1.391403 3.199683 44 1 0 -2.680980 4.504551 -1.146501 45 1 0 5.108580 -1.019157 2.262015 46 1 0 3.068391 -0.041491 -1.378795 47 1 0 7.236017 -0.285890 1.280217 48 1 0 5.216768 0.693484 -2.380307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416049 0.000000 3 F 8.726778 4.677201 0.000000 4 O 4.629892 4.257934 6.293234 0.000000 5 N 5.098696 3.575220 6.179246 2.942917 0.000000 6 N 2.557512 5.299365 8.704115 3.122229 4.781441 7 N 5.972467 4.704377 6.520963 2.794769 1.352932 8 N 7.172665 4.918132 6.351448 4.797399 2.187012 9 N 9.349652 12.790737 15.768183 9.512654 11.010192 10 C 3.871327 2.881835 5.665485 1.406701 2.479549 11 C 2.836170 3.091081 6.355008 2.390542 3.840848 12 C 3.691093 2.935881 6.377619 2.405903 1.451350 13 C 5.018843 2.367686 4.130656 2.419014 2.909606 14 C 3.909367 4.118983 6.393280 2.803615 5.026877 15 C 1.748576 4.124747 7.823432 3.031553 4.304791 16 C 5.218995 1.355859 3.584092 3.730771 3.448735 17 C 6.256474 3.611619 3.608556 2.749137 3.667132 18 C 2.536731 6.222303 9.962087 4.401701 5.638673 19 C 6.514898 2.335383 2.342224 4.862631 4.488618 20 C 7.391072 4.105141 2.351970 4.136249 4.658717 21 C 5.971049 3.764582 6.074043 4.212952 1.341373 22 C 1.717604 5.978187 10.132139 5.149407 5.873204 23 C 7.476111 3.587681 1.340414 4.990324 4.980392 24 C 3.983940 7.597624 11.121863 5.186144 6.576441 25 C 7.105533 5.327699 6.582107 4.035823 2.089622 26 C 4.709788 8.687761 12.422312 6.556183 7.718334 27 C 4.970129 8.011290 11.059067 4.883571 6.617766 28 C 6.082374 9.956512 13.524221 7.469577 8.721519 29 C 6.287471 9.370243 12.278932 6.048479 7.761020 30 C 6.764313 10.267114 13.463082 7.255025 8.744158 31 C 8.194885 11.660143 14.726863 8.480740 9.978696 32 H 2.772959 2.341079 6.045159 3.301369 4.109893 33 H 3.318880 3.870907 7.431234 2.584762 2.073610 34 H 3.408621 2.281851 6.347091 3.351358 2.059490 35 H 4.370531 4.965095 6.958998 2.509519 5.183341 36 H 4.781737 3.951889 5.468783 3.085951 5.178903 37 H 3.808946 4.631953 7.075500 3.833865 5.939639 38 H 5.231748 4.594304 6.399431 0.975981 2.460426 39 H 6.470631 4.486011 4.493739 2.329019 3.873619 40 H 6.910571 2.573426 2.606443 5.833407 5.183465 41 H 8.348641 5.187933 2.590098 4.760238 5.460974 42 H 5.864696 3.388015 6.100341 4.883903 2.130334 43 H 2.453816 6.789197 11.090167 6.193797 6.699989 44 H 8.045552 6.330005 7.073704 4.634136 3.130758 45 H 4.441692 8.666976 12.657838 7.060130 7.985065 46 H 4.893061 7.386624 10.135358 3.942170 5.942391 47 H 6.784519 10.817287 14.517719 8.512112 9.637909 48 H 7.108821 9.843607 12.398699 6.192885 8.047623 6 7 8 9 10 6 N 0.000000 7 N 5.084325 0.000000 8 N 6.933858 2.250282 0.000000 9 N 7.605811 10.630816 12.598893 0.000000 10 C 3.215005 2.983355 4.495748 10.344973 0.000000 11 C 2.490623 4.463432 5.935277 10.035322 1.559847 12 C 3.543461 2.433344 3.607524 10.356049 1.545746 13 C 4.661403 3.415447 4.392506 11.794255 1.534859 14 C 3.023489 5.387426 7.021093 10.088719 2.551159 15 C 1.293054 4.906086 6.489275 8.861454 2.556742 16 C 5.502453 4.282537 4.641501 12.885328 2.569408 17 C 5.495070 3.710642 4.731014 12.199161 2.548879 18 C 1.379798 5.995192 7.735674 6.861010 4.432527 19 C 6.832969 5.202665 5.187213 14.186488 3.859097 20 C 6.827666 4.728650 5.264647 13.556300 3.840253 21 C 6.021345 2.196512 1.319623 12.187727 3.601342 22 C 2.309340 6.495635 7.940929 7.767785 4.814564 23 C 7.381498 5.363418 5.456795 14.468194 4.325071 24 C 2.456620 6.692309 8.566992 5.386745 5.534372 25 C 6.387539 1.319987 1.353158 11.659618 4.129261 26 C 3.740788 7.885771 9.651158 4.826642 6.826366 27 C 2.828660 6.456306 8.513111 4.829997 5.574946 28 C 4.874034 8.728277 10.560948 3.505540 7.917652 29 C 4.211908 7.456946 9.528503 3.508449 6.863801 30 C 5.066704 8.540224 10.508318 2.591493 7.937988 31 C 6.466823 9.667202 11.640424 1.157090 9.257720 32 H 3.324387 4.975821 6.088828 10.928998 2.141260 33 H 2.921885 2.735585 4.161744 9.370476 2.157146 34 H 4.010916 3.305703 3.916775 11.028461 2.189817 35 H 2.789742 5.287414 7.162940 9.298816 2.822649 36 H 4.059125 5.511331 6.980725 11.047451 2.769218 37 H 3.259933 6.392866 7.979845 10.142297 3.499807 38 H 3.770619 1.950307 4.081784 9.653528 1.941774 39 H 5.273511 3.574543 4.984714 11.504341 2.711060 40 H 7.560413 6.030750 5.727738 15.020428 4.719818 41 H 7.576252 5.313201 5.863240 13.978885 4.712510 42 H 6.363927 3.225816 2.147386 12.788641 4.007164 43 H 3.351266 7.356680 8.685182 7.736112 5.834667 44 H 7.100938 2.100449 2.148388 11.829741 4.965665 45 H 4.100882 8.318200 9.928602 5.628256 7.126441 46 H 2.444723 5.690052 7.832451 5.650218 4.780731 47 H 5.840300 9.688268 11.446285 3.484481 8.901462 48 H 4.840809 7.570477 9.703791 3.489458 7.181979 11 12 13 14 15 11 C 0.000000 12 C 2.545854 0.000000 13 C 2.524819 2.530064 0.000000 14 C 1.531629 3.902240 3.082157 0.000000 15 C 1.507609 2.899905 3.873275 2.486669 0.000000 16 C 3.157094 3.091458 1.391307 3.844192 4.480150 17 C 3.563001 3.644058 1.393744 3.627373 4.918459 18 C 3.675399 4.422638 5.905072 4.278549 2.219602 19 C 4.432172 4.393490 2.446657 4.862181 5.814060 20 C 4.733278 4.804594 2.435016 4.684600 6.165397 21 C 4.900726 2.535536 3.615831 6.121841 5.427477 22 C 3.916004 4.576113 6.192804 4.752186 2.437114 23 C 5.060798 5.081205 2.790247 5.191171 6.517449 24 C 4.939409 5.530798 7.036630 5.330406 3.584173 25 C 5.646410 3.479896 4.221134 6.572846 6.157402 26 C 6.166617 6.682064 8.333403 6.593474 4.727566 27 C 5.211153 5.747931 7.034565 5.380217 4.114441 28 C 7.354629 7.797347 9.430506 7.667584 5.972636 29 C 6.571050 7.010633 8.300527 6.648660 5.498388 30 C 7.532645 7.944721 9.420305 7.695675 6.299092 31 C 8.911412 9.267255 10.721575 9.006368 7.714851 32 H 1.093124 2.826284 2.624747 2.153232 2.109245 33 H 2.802854 1.091021 3.463369 4.141514 2.579874 34 H 2.758322 1.088596 2.834578 4.233015 3.100828 35 H 2.162073 4.168425 3.552922 1.089489 2.739088 36 H 2.173474 4.245182 2.716269 1.091656 3.442568 37 H 2.164984 4.701464 4.021573 1.092157 2.716915 38 H 3.223483 2.416014 2.742485 3.769932 3.755747 39 H 3.750580 3.880429 2.126388 3.626138 4.949009 40 H 5.142544 5.073640 3.421958 5.642322 6.450204 41 H 5.617343 5.715890 3.420723 5.387329 7.026740 42 H 5.086826 2.874590 3.923880 6.397589 5.602760 43 H 4.950642 5.457094 7.195059 5.791793 3.496422 44 H 6.496957 4.463362 5.019256 7.290405 7.000800 45 H 6.353425 6.877701 8.607172 6.892751 4.857010 46 H 4.553366 5.128212 6.179820 4.627175 3.701620 47 H 8.295347 8.709843 10.418282 8.638899 6.870425 48 H 7.031978 7.427525 8.542423 6.982302 6.127786 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627038 6.821500 0.000000 19 C 1.381616 2.780969 7.984102 0.000000 20 C 2.749506 1.389334 8.151891 2.420552 0.000000 21 C 3.729210 4.310734 6.798914 4.487847 4.987904 22 C 6.646736 7.297459 1.365058 7.992996 8.555855 23 C 2.360681 2.383025 8.638072 1.384179 1.383112 24 C 7.898374 7.798453 1.474482 9.249587 9.165291 25 C 4.861924 4.345261 7.250945 5.529751 5.066676 26 C 9.112484 9.156464 2.509592 10.475902 10.518585 27 C 8.083741 7.567614 2.480818 9.389359 8.941230 28 C 10.302027 10.145701 3.778051 11.659427 11.522373 29 C 9.400989 8.732624 3.759062 10.690195 10.097012 30 C 10.435957 9.960597 4.269542 11.761411 11.335871 31 C 11.783965 11.180460 5.703927 13.095579 12.546932 32 H 2.732622 3.834478 4.309852 3.952146 4.793971 33 H 4.128562 4.489988 3.600795 5.458349 5.742162 34 H 2.888396 4.132028 4.740905 4.163727 5.122289 35 H 4.573335 3.848941 4.086567 5.597069 5.005682 36 H 3.398180 2.998759 5.344244 4.179489 3.846793 37 H 4.559781 4.625152 4.298074 5.519334 5.571629 38 H 4.022769 2.918539 4.926472 5.081354 4.236783 39 H 3.344958 1.082604 6.620716 3.863493 2.147658 40 H 2.150447 3.863213 8.629111 1.082296 3.405800 41 H 3.832450 2.164096 8.927909 3.393705 1.083075 42 H 3.660599 4.801520 7.060790 4.346135 5.358820 43 H 7.565844 8.337022 2.207956 8.900202 9.581553 44 H 5.748198 4.895792 7.966452 6.310714 5.522883 45 H 9.241561 9.551469 2.739014 10.604806 10.885620 46 H 7.313468 6.601675 2.664367 8.576643 7.966097 47 H 11.237179 11.178189 4.653453 12.602200 12.552791 48 H 9.734377 8.808962 4.626268 10.970967 10.142627 21 22 23 24 25 21 C 0.000000 22 C 6.868584 0.000000 23 C 5.043221 8.835313 0.000000 24 C 7.775714 2.538228 9.791863 0.000000 25 C 2.087988 7.680998 5.595077 7.925396 0.000000 26 C 8.844696 3.029940 11.092063 1.398756 9.069845 27 C 7.889343 3.766734 9.742775 1.398227 7.678800 28 C 9.864791 4.410949 12.192855 2.419304 9.875363 29 C 9.015351 4.948622 10.974834 2.418632 8.610493 30 C 9.945738 5.212617 12.144142 2.795255 9.669886 31 C 11.167887 6.623558 13.418089 4.229658 10.739305 32 H 4.940858 4.218812 4.815515 5.690460 6.035488 33 H 3.203877 3.832727 6.120542 4.605637 3.871772 34 H 2.648084 4.578772 5.108129 5.994942 4.136969 35 H 6.393183 4.854195 5.749645 4.886784 6.519119 36 H 6.153525 5.777869 4.341732 6.391555 6.577644 37 H 7.003203 4.628180 5.943295 5.360824 7.591871 38 H 3.702608 5.675502 5.133696 5.598712 3.171077 39 H 4.708066 7.286804 3.369636 7.427915 4.306952 40 H 4.986801 8.486851 2.159288 9.959144 6.266746 41 H 5.781172 9.433180 2.138943 9.846498 5.544536 42 H 1.080658 6.923348 5.139128 8.155174 3.146951 43 H 7.607819 1.079181 9.805876 2.942463 8.489570 44 H 3.132013 8.509121 6.182843 8.500633 1.080530 45 H 9.029419 2.734897 11.337356 2.159063 9.482227 46 H 7.255560 4.024918 8.833430 2.140988 6.933600 47 H 10.735275 5.073699 13.185201 3.402324 10.807091 48 H 9.313880 5.888661 11.124697 3.401641 8.674951 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783089 0.000000 29 C 2.781487 1.384373 2.418910 0.000000 30 C 2.406658 2.407602 1.398058 1.397135 0.000000 31 C 3.717926 3.720101 2.452915 2.454207 1.434404 32 H 6.809189 6.133861 8.073767 7.511000 8.384841 33 H 5.709541 4.866181 6.793936 6.100004 6.965719 34 H 7.037229 6.422691 8.245228 7.725920 8.553195 35 H 6.208906 4.685931 7.148666 5.868566 7.006716 36 H 7.673316 6.362426 8.730123 7.598691 8.701643 37 H 6.500682 5.568133 7.600480 6.816520 7.742325 38 H 6.934337 5.214833 7.774844 6.282952 7.495159 39 H 8.815307 7.018236 9.696757 8.090634 9.378209 40 H 11.126217 10.208090 12.358857 11.536332 12.551061 41 H 11.224194 9.494951 12.156454 10.573922 11.864447 42 H 9.154335 8.433694 10.255871 9.616320 10.469839 43 H 2.921014 4.307797 4.254799 5.307940 5.290341 44 H 9.644590 8.103668 10.338530 8.912629 10.006152 45 H 1.084066 3.396516 2.130260 3.865454 3.383309 46 H 3.385103 1.082837 3.865833 2.147504 3.393728 47 H 2.145850 3.866911 1.083838 3.400130 2.153095 48 H 3.865402 2.146345 3.400136 1.083926 2.151977 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282759 3.277204 0.000000 34 H 9.915858 2.613019 1.778630 0.000000 35 H 8.253167 3.057151 4.231635 4.726589 0.000000 36 H 9.984714 2.502764 4.713980 4.540440 1.774279 37 H 9.057417 2.480721 4.851982 4.875138 1.772863 38 H 8.660186 4.038188 2.586011 3.467530 3.459975 39 H 10.528876 4.291883 4.529122 4.591836 3.529964 40 H 13.912170 4.480259 6.133139 4.639589 6.470630 41 H 13.013061 5.771295 6.598846 6.125020 5.565987 42 H 11.739147 4.899242 3.588814 2.548360 6.825032 43 H 6.630681 5.153873 4.677245 5.364147 5.908612 44 H 10.977141 6.968133 4.766733 5.188991 7.119669 45 H 4.581278 6.841851 5.931368 7.069443 6.667569 46 H 4.598913 5.560669 4.360309 5.905470 3.838007 47 H 2.670945 8.953435 7.691420 9.091688 8.164415 48 H 2.672876 8.037516 6.577240 8.241505 6.090451 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971650 4.804902 0.000000 39 H 3.128691 4.679990 2.435981 0.000000 40 H 4.990779 6.172161 6.056493 4.945694 0.000000 41 H 4.505540 6.271587 4.790552 2.501492 4.290932 42 H 6.420700 7.176706 4.530088 5.371862 4.623923 43 H 6.813158 5.588125 6.670910 8.347807 9.325473 44 H 7.261051 8.340701 3.696196 4.694910 7.081758 45 H 7.979271 6.701816 7.471895 9.321965 11.165792 46 H 5.535837 4.965175 4.288183 5.996056 9.448536 47 H 9.713333 8.509040 8.810359 10.755580 13.263517 48 H 7.846730 7.236232 6.354778 8.060386 11.875647 41 42 43 44 45 41 H 0.000000 42 H 6.240320 0.000000 43 H 10.477874 7.590035 0.000000 44 H 5.812881 4.161989 9.319836 0.000000 45 H 11.661191 9.215359 2.264130 10.139357 0.000000 46 H 8.474593 7.866932 4.773353 7.333193 4.286455 47 H 13.207954 11.078415 4.708012 11.277593 2.455116 48 H 10.516607 10.007071 6.327861 8.855559 4.949343 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2986600878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000003 -0.000007 -0.000003 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2165 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2891 1266. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000087 -0.000001162 2 9 0.000000305 -0.000000788 0.000000051 3 9 -0.000000843 0.000000207 -0.000000291 4 8 -0.000000040 0.000000732 0.000000339 5 7 -0.000001397 0.000000423 0.000001237 6 7 -0.000000881 -0.000000444 0.000001187 7 7 0.000000378 0.000001044 0.000002156 8 7 0.000003038 0.000000337 0.000003093 9 7 -0.000001432 0.000000828 0.000000686 10 6 -0.000000166 -0.000000638 0.000000969 11 6 0.000000395 0.000000587 -0.000001400 12 6 0.000000493 -0.000000457 -0.000000543 13 6 -0.000000679 -0.000000150 -0.000000097 14 6 -0.000000243 0.000000351 -0.000000950 15 6 0.000000622 -0.000000855 -0.000001294 16 6 0.000001495 -0.000000097 -0.000000636 17 6 0.000000131 0.000000733 0.000000362 18 6 0.000000587 0.000000046 0.000000018 19 6 -0.000001734 -0.000000314 -0.000001388 20 6 -0.000000397 0.000000455 -0.000000105 21 6 -0.000000439 -0.000002131 0.000000351 22 6 0.000000529 -0.000001120 -0.000000749 23 6 0.000001406 0.000000034 0.000001236 24 6 0.000000519 -0.000000230 -0.000000356 25 6 -0.000001865 -0.000001715 -0.000000642 26 6 0.000000086 0.000000021 -0.000001633 27 6 -0.000000267 0.000000817 0.000000336 28 6 -0.000001209 0.000000368 -0.000001417 29 6 0.000000591 0.000000404 0.000000881 30 6 -0.000000222 0.000000454 0.000000365 31 6 0.000001831 0.000001099 -0.000001041 32 1 0.000000149 -0.000000874 -0.000000200 33 1 0.000000063 -0.000000334 0.000000474 34 1 -0.000000354 -0.000000967 0.000000464 35 1 -0.000000000 0.000000764 -0.000000583 36 1 -0.000000115 0.000000291 -0.000001134 37 1 0.000000298 -0.000000034 -0.000001501 38 1 0.000000320 0.000000631 0.000000382 39 1 -0.000000071 0.000000842 0.000000273 40 1 0.000000431 -0.000000635 -0.000000138 41 1 -0.000000048 0.000000968 0.000000270 42 1 -0.000000547 -0.000000885 0.000001450 43 1 0.000000420 -0.000000880 -0.000000739 44 1 -0.000000471 0.000000670 0.000002038 45 1 0.000000002 -0.000001092 0.000000011 46 1 -0.000000357 0.000000528 -0.000000326 47 1 0.000000142 -0.000000116 -0.000000334 48 1 -0.000000049 0.000001209 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001683 RMS 0.000000380 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= 2.76D-10 DEPred=-8.03D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 4.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00213 0.00321 0.00398 0.00495 0.00667 Eigenvalues --- 0.00968 0.01030 0.01217 0.01544 0.01748 Eigenvalues --- 0.01860 0.01968 0.02037 0.02106 0.02126 Eigenvalues --- 0.02174 0.02196 0.02200 0.02215 0.02233 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02303 Eigenvalues --- 0.02305 0.02317 0.02370 0.02475 0.02513 Eigenvalues --- 0.02580 0.02955 0.03238 0.03940 0.04954 Eigenvalues --- 0.05183 0.05203 0.05489 0.05609 0.05688 Eigenvalues --- 0.05839 0.06132 0.06576 0.06633 0.07307 Eigenvalues --- 0.08317 0.08703 0.08785 0.09458 0.12431 Eigenvalues --- 0.14214 0.15163 0.15608 0.15979 0.15988 Eigenvalues --- 0.16002 0.16004 0.16012 0.16022 0.16029 Eigenvalues --- 0.16047 0.16106 0.16169 0.16987 0.17113 Eigenvalues --- 0.18064 0.19406 0.20843 0.21977 0.22184 Eigenvalues --- 0.22892 0.23013 0.23280 0.24147 0.24219 Eigenvalues --- 0.24457 0.24727 0.24908 0.25075 0.25306 Eigenvalues --- 0.25670 0.25970 0.26342 0.26999 0.27855 Eigenvalues --- 0.28337 0.28843 0.29563 0.30825 0.31804 Eigenvalues --- 0.32522 0.32888 0.34257 0.34584 0.34680 Eigenvalues --- 0.34768 0.34871 0.35012 0.35205 0.35352 Eigenvalues --- 0.35518 0.35559 0.35619 0.35672 0.35705 Eigenvalues --- 0.35786 0.35864 0.35998 0.36070 0.36216 Eigenvalues --- 0.37181 0.40737 0.42109 0.42719 0.42999 Eigenvalues --- 0.43422 0.44683 0.45467 0.46501 0.46899 Eigenvalues --- 0.47108 0.47329 0.47887 0.48165 0.49000 Eigenvalues --- 0.49223 0.49993 0.50238 0.51488 0.52581 Eigenvalues --- 0.53581 0.53712 0.55396 0.56722 0.61902 Eigenvalues --- 0.63621 0.67553 1.30752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.45982910D-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=T Rises=F RFO-DIIS coefs: 0.20296 0.79704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74265 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92104 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06570 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63380 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 -0.00000 -0.00000 2.05884 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 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3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D117 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 -0.00001 0.00000 -0.00001 3.13647 D120 -0.00341 -0.00000 -0.00001 0.00000 -0.00001 -0.00341 D121 0.00201 0.00000 0.00001 -0.00000 0.00001 0.00202 D122 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14058 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.637635D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739666 -1.759747 2.566672 2 9 0 -3.543450 -1.055015 1.754649 3 9 0 -7.013402 -1.082259 -1.381418 4 8 0 -0.862326 0.244481 -1.287204 5 7 0 -2.099026 2.037835 0.691482 6 7 0 1.536900 -1.035406 0.247058 7 7 0 -1.809530 2.731380 -0.433512 8 7 0 -3.459865 3.749810 0.707957 9 7 0 8.612167 1.017432 -1.643671 10 6 0 -1.548991 -0.227374 -0.153778 11 6 0 -0.892899 -1.582422 0.254280 12 6 0 -1.400889 0.801090 0.990624 13 6 0 -3.031317 -0.457727 -0.478488 14 6 0 -0.803452 -2.536945 -0.940195 15 6 0 0.470512 -1.411102 0.874477 16 6 0 -3.957856 -0.859285 0.478596 17 6 0 -3.517288 -0.278523 -1.772413 18 6 0 2.641100 -0.992000 1.073314 19 6 0 -5.295855 -1.076207 0.211067 20 6 0 -4.853211 -0.484079 -2.093823 21 6 0 -3.086840 2.660102 1.352003 22 6 0 2.395873 -1.350551 2.367410 23 6 0 -5.720536 -0.879303 -1.091554 24 6 0 3.935182 -0.570501 0.506054 25 6 0 -2.652972 3.745244 -0.378293 26 6 0 5.119444 -0.637664 1.247356 27 6 0 3.985949 -0.089344 -0.805795 28 6 0 6.322558 -0.229888 0.699556 29 6 0 5.185179 0.320065 -1.363218 30 6 0 6.361196 0.252944 -0.611910 31 6 0 7.606795 0.676022 -1.183756 32 1 0 -1.543583 -2.021491 1.015035 33 1 0 -0.341153 1.025308 1.121055 34 1 0 -1.805799 0.414228 1.924127 35 1 0 -0.140030 -2.123290 -1.698974 36 1 0 -1.788615 -2.697635 -1.382176 37 1 0 -0.408849 -3.503378 -0.619097 38 1 0 -1.035526 1.201918 -1.363727 39 1 0 -2.814117 0.022697 -2.538473 40 1 0 -5.978578 -1.386722 0.991346 41 1 0 -5.223738 -0.343243 -3.101755 42 1 0 -3.491625 2.291174 2.283596 43 1 0 3.081612 -1.391263 3.199719 44 1 0 -2.680952 4.504533 -1.146565 45 1 0 5.108611 -1.019416 2.261925 46 1 0 3.068347 -0.041263 -1.378711 47 1 0 7.236049 -0.286124 1.280140 48 1 0 5.216725 0.693725 -2.380213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416006 0.000000 3 F 8.726767 4.677202 0.000000 4 O 4.629867 4.257932 6.293239 0.000000 5 N 5.098641 3.575249 6.179239 2.942914 0.000000 6 N 2.557510 5.299355 8.704124 3.122235 4.781452 7 N 5.972414 4.704393 6.520939 2.794754 1.352932 8 N 7.172594 4.918220 6.351535 4.797416 2.187009 9 N 9.349651 12.790724 15.768192 9.512651 11.010169 10 C 3.871300 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091066 6.355016 2.390540 3.840853 12 C 3.691042 2.935886 6.377608 2.405902 1.451351 13 C 5.018822 2.367685 4.130656 2.419017 2.909610 14 C 3.909395 4.118967 6.393298 2.803608 5.026878 15 C 1.748577 4.124729 7.823437 3.031547 4.304786 16 C 5.218967 1.355860 3.584093 3.730772 3.448750 17 C 6.256464 3.611619 3.608557 2.749143 3.667119 18 C 2.536731 6.222286 9.962091 4.401695 5.638660 19 C 6.514877 2.335384 2.342224 4.862635 4.488627 20 C 7.391063 4.105141 2.351971 4.136254 4.658703 21 C 5.970983 3.764666 6.074105 4.212968 1.341372 22 C 1.717605 5.978158 10.132134 5.149387 5.873161 23 C 7.476096 3.587680 1.340416 4.990329 4.980387 24 C 3.983939 7.597610 11.121868 5.186140 6.576433 25 C 7.105472 5.327746 6.582127 4.035824 2.089622 26 C 4.709789 8.687765 12.422321 6.556199 7.718394 27 C 4.970124 8.011257 11.059066 4.883539 6.617677 28 C 6.082374 9.956514 13.524231 7.469591 8.721566 29 C 6.287466 9.370214 12.278934 6.048455 7.760939 30 C 6.764311 10.267102 13.463090 7.255023 8.744143 31 C 8.194885 11.660132 14.726873 8.480739 9.978678 32 H 2.772961 2.341062 6.045169 3.301370 4.109907 33 H 3.318811 3.870903 7.431225 2.584767 2.073611 34 H 3.408581 2.281848 6.347065 3.351358 2.059489 35 H 4.370556 4.965077 6.959010 2.509503 5.183330 36 H 4.781761 3.951875 5.468806 3.085949 5.178908 37 H 3.808997 4.631941 7.075526 3.833857 5.939643 38 H 5.231711 4.594311 6.399435 0.975981 2.460421 39 H 6.470625 4.486010 4.493740 2.329025 3.873597 40 H 6.910543 2.573424 2.606447 5.833408 5.183477 41 H 8.348636 5.187932 2.590097 4.760245 5.460953 42 H 5.864633 3.388134 6.100434 4.883930 2.130337 43 H 2.453821 6.789163 11.090158 6.193769 6.699924 44 H 8.045494 6.330049 7.073721 4.634137 3.130759 45 H 4.441694 8.666993 12.657847 7.060159 7.985181 46 H 4.893054 7.386575 10.135351 3.942107 5.942229 47 H 6.784520 10.817299 14.517733 8.512136 9.637994 48 H 7.108815 9.843568 12.398698 6.192846 8.047494 6 7 8 9 10 6 N 0.000000 7 N 5.084333 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630798 12.598809 0.000000 10 C 3.215012 2.983346 4.495777 10.344972 0.000000 11 C 2.490622 4.463424 5.935304 10.035324 1.559847 12 C 3.543475 2.433345 3.607524 10.356042 1.545744 13 C 4.661409 3.415434 4.392570 11.794256 1.534859 14 C 3.023481 5.387408 7.021127 10.088725 2.551157 15 C 1.293053 4.906077 6.489268 8.861456 2.556739 16 C 5.502451 4.282536 4.641589 12.885324 2.569405 17 C 5.495084 3.710607 4.731067 12.199170 2.548880 18 C 1.379797 5.995180 7.735633 6.861010 4.432523 19 C 6.832971 5.202659 5.187311 14.186489 3.859096 20 C 6.827679 4.728615 5.264713 13.556311 3.840253 21 C 6.021349 2.196512 1.319623 12.187665 3.601371 22 C 2.309339 6.495594 7.940852 7.767781 4.814547 23 C 7.381505 5.363396 5.456882 14.468200 4.325070 24 C 2.456619 6.692304 8.566947 5.386746 5.534372 25 C 6.387542 1.319986 1.353158 11.659567 4.129270 26 C 3.740778 7.885840 9.651188 4.826644 6.826385 27 C 2.828670 6.456210 8.512972 4.829998 5.574920 28 C 4.874027 8.728334 10.560959 3.505542 7.917668 29 C 4.211916 7.456860 9.528363 3.508450 6.863780 30 C 5.066706 8.540213 10.508252 2.591494 7.937988 31 C 6.466827 9.667190 11.640349 1.157089 9.257721 32 H 3.324383 4.975822 6.088871 10.928999 2.141264 33 H 2.921899 2.735597 4.161721 9.370470 2.157146 34 H 4.010939 3.305702 3.916772 11.028465 2.189815 35 H 2.789736 5.287385 7.162955 9.298825 2.822641 36 H 4.059120 5.511315 6.980779 11.047460 2.769219 37 H 3.259915 6.392852 7.979881 10.142297 3.499807 38 H 3.770626 1.950291 4.081794 9.653517 1.941776 39 H 5.273530 3.574495 4.984744 11.504353 2.711061 40 H 7.560410 6.030750 5.727843 15.020423 4.719814 41 H 7.576269 5.313157 5.863295 13.978902 4.712511 42 H 6.363936 3.225817 2.147385 12.788573 4.007206 43 H 3.351265 7.356618 8.685069 7.736102 5.834643 44 H 7.100942 2.100451 2.148387 11.829688 4.965673 45 H 4.100862 8.318325 9.928701 5.628261 7.126473 46 H 2.444744 5.689871 7.832239 5.650220 4.780680 47 H 5.840290 9.688366 11.446341 3.484484 8.901488 48 H 4.840822 7.570333 9.703590 3.489457 7.181945 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902240 3.082159 0.000000 15 C 1.507609 2.899902 3.873273 2.486673 0.000000 16 C 3.157089 3.091455 1.391306 3.844188 4.480142 17 C 3.563012 3.644047 1.393744 3.627390 4.918466 18 C 3.675399 4.422633 5.905070 4.278553 2.219602 19 C 4.432172 4.393485 2.446658 4.862185 5.814057 20 C 4.733288 4.804581 2.435015 4.684619 6.165403 21 C 4.900753 2.535537 3.615887 6.121873 5.427475 22 C 3.916006 4.576080 6.192792 4.752207 2.437116 23 C 5.060803 5.081194 2.790246 5.191185 6.517450 24 C 4.939407 5.530799 7.036630 5.330403 3.584172 25 C 5.646417 3.479897 4.221155 6.572850 6.157393 26 C 6.166607 6.682116 8.333416 6.593433 4.727559 27 C 5.211161 5.747871 7.034547 5.380258 4.114445 28 C 7.354620 7.797389 9.430519 7.667550 5.972630 29 C 6.571057 7.010582 8.300513 6.648696 5.498391 30 C 7.532646 7.944719 9.420306 7.695677 6.299092 31 C 8.911415 9.267252 10.721578 9.006372 7.714853 32 H 1.093124 2.826291 2.624752 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141512 2.579863 34 H 2.758331 1.088596 2.834565 4.233021 3.100837 35 H 2.162071 4.168417 3.552918 1.089489 2.739091 36 H 2.173475 4.245184 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716920 38 H 3.223482 2.416013 2.742490 3.769925 3.755740 39 H 3.750594 3.880417 2.126387 3.626160 4.949020 40 H 5.142538 5.073634 3.421957 5.642321 6.450195 41 H 5.617357 5.715875 3.420722 5.387355 7.026750 42 H 5.086870 2.874596 3.923958 6.397643 5.602767 43 H 4.950645 5.457045 7.195040 5.791822 3.496425 44 H 6.496963 4.463365 5.019274 7.290406 7.000792 45 H 6.353404 6.877794 8.607195 6.892675 4.856995 46 H 4.553383 5.128097 6.179785 4.627262 3.701630 47 H 8.295334 8.709912 10.418303 8.638847 6.870417 48 H 7.031991 7.427441 8.542400 6.982364 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729289 4.310775 6.798883 4.487927 4.987952 22 C 6.646717 7.297455 1.365057 7.992982 8.555852 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798460 1.474481 9.249584 9.165298 25 C 4.861961 4.345263 7.250920 5.529789 5.066682 26 C 9.112491 9.156480 2.509589 10.475909 10.518599 27 C 8.083719 7.567608 2.480818 9.389345 8.941229 28 C 10.302033 10.145717 3.778048 11.659434 11.522387 29 C 9.400970 8.732622 3.759061 10.690184 10.097015 30 C 10.435952 9.960606 4.269541 11.761411 11.335881 31 C 11.783961 11.180469 5.703928 13.095580 12.546944 32 H 2.732619 3.834490 4.309851 3.952148 4.793983 33 H 4.128557 4.489985 3.600784 5.458343 5.742156 34 H 2.888381 4.132010 4.740914 4.163708 5.122265 35 H 4.573327 3.848951 4.086573 5.597068 5.005696 36 H 3.398177 2.998782 5.344249 4.179496 3.846819 37 H 4.559782 4.625172 4.298076 5.519345 5.571655 38 H 4.022775 2.918539 4.926461 5.081361 4.236784 39 H 3.344957 1.082604 6.620726 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393704 1.083075 42 H 3.660709 4.801584 7.060759 4.346249 5.358894 43 H 7.565820 8.337012 2.207954 8.900183 9.581544 44 H 5.748232 4.895791 7.966428 6.310748 5.522886 45 H 9.241577 9.551489 2.739008 10.604818 10.885634 46 H 7.313431 6.601657 2.664369 8.576618 7.966087 47 H 11.237193 11.178210 4.653450 12.602213 12.552809 48 H 9.734350 8.808953 4.626268 10.970949 10.142625 21 22 23 24 25 21 C 0.000000 22 C 6.868517 0.000000 23 C 5.043285 8.835304 0.000000 24 C 7.775681 2.538227 9.791864 0.000000 25 C 2.087989 7.680941 5.595098 7.925371 0.000000 26 C 8.844733 3.029945 11.092072 1.398755 9.069899 27 C 7.889226 3.766725 9.742769 1.398227 7.678677 28 C 9.864811 4.410950 12.192864 2.419302 9.875402 29 C 9.015237 4.948613 10.974831 2.418631 8.610374 30 C 9.945690 5.212613 12.144147 2.795255 9.669848 31 C 11.167832 6.623556 13.418096 4.229659 10.739261 32 H 4.940901 4.218814 4.815522 5.690457 6.035507 33 H 3.203854 3.832678 6.120534 4.605636 3.871770 34 H 2.648082 4.578755 5.108104 5.994955 4.136968 35 H 6.393199 4.854216 5.749653 4.886784 6.519108 36 H 6.153574 5.777887 4.341750 6.391554 6.577658 37 H 7.003239 4.628213 5.943316 5.360815 7.591877 38 H 3.702617 5.675472 5.133700 5.598705 3.171075 39 H 4.708088 7.286804 3.369636 7.427926 4.306937 40 H 4.986884 8.486831 2.159289 9.959135 6.266789 41 H 5.781209 9.433181 2.138943 9.846509 5.544530 42 H 1.080659 6.923281 5.139222 8.155140 3.146952 43 H 7.607721 1.079181 9.805862 2.942459 8.489484 44 H 3.132014 8.509065 6.182863 8.500610 1.080530 45 H 9.029520 2.734909 11.337367 2.159061 9.482347 46 H 7.255377 4.024907 8.833415 2.140989 6.933394 47 H 10.735336 5.073703 13.185215 3.402323 10.807176 48 H 9.313713 5.888650 11.124690 3.401640 8.674767 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418908 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717929 3.720103 2.452917 2.454208 1.434405 32 H 6.809176 6.133868 8.073756 7.511006 8.384840 33 H 5.709602 4.866108 6.793985 6.099945 6.965716 34 H 7.037293 6.422647 8.245280 7.725884 8.553205 35 H 6.208866 4.685980 7.148634 5.868609 7.006721 36 H 7.673278 6.362467 8.730092 7.598729 8.701647 37 H 6.500614 5.568189 7.600423 6.816567 7.742320 38 H 6.934369 5.214773 7.774871 6.282901 7.495151 39 H 8.815326 7.018235 9.696776 8.090637 9.378222 40 H 11.126218 10.208070 12.358858 11.536315 12.551055 41 H 11.224209 9.494958 12.156470 10.573932 11.864462 42 H 9.154365 8.433582 10.255882 9.616208 10.469786 43 H 2.921026 4.307779 4.254802 5.307921 5.290331 44 H 9.644648 8.103542 10.338574 8.912505 10.006114 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282756 3.277203 0.000000 34 H 9.915866 2.613032 1.778631 0.000000 35 H 8.253175 3.057151 4.231629 4.726589 0.000000 36 H 9.984722 2.502765 4.713980 4.540443 1.774279 37 H 9.057415 2.480725 4.851980 4.875151 1.772862 38 H 8.660178 4.038192 2.586017 3.467529 3.459958 39 H 10.528890 4.291898 4.529120 4.591819 3.529980 40 H 13.912166 4.480254 6.133129 4.639568 6.470626 41 H 13.013078 5.771310 6.598840 6.124994 5.566008 42 H 11.739087 4.899306 3.588786 2.548363 6.825067 43 H 6.630671 5.153878 4.677177 5.364114 5.908640 44 H 10.977096 6.968151 4.766736 5.188992 7.119655 45 H 4.581282 6.841826 5.931476 7.069548 6.667495 46 H 4.598915 5.560685 4.360171 5.905379 3.838109 47 H 2.670947 8.953419 7.691499 9.091767 8.164364 48 H 2.672875 8.037529 6.577145 8.241438 6.090524 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971649 4.804894 0.000000 39 H 3.128719 4.680013 2.435976 0.000000 40 H 4.990780 6.172167 6.056499 4.945695 0.000000 41 H 4.505572 6.271618 4.790551 2.501493 4.290932 42 H 6.420774 7.176766 4.530106 5.371904 4.624043 43 H 6.813184 5.588175 6.670866 8.347800 9.325448 44 H 7.261061 8.340703 3.696195 4.694891 7.081800 45 H 7.979200 6.701696 7.471954 9.321988 11.165799 46 H 5.535919 4.965294 4.288065 5.996042 9.448507 47 H 9.713283 8.508953 8.810406 10.755604 13.263525 48 H 7.846794 7.236317 6.354695 8.060381 11.875625 41 42 43 44 45 41 H 0.000000 42 H 6.240382 0.000000 43 H 10.477869 7.589932 0.000000 44 H 5.812871 4.161989 9.319750 0.000000 45 H 11.661205 9.215451 2.264168 10.139483 0.000000 46 H 8.474594 7.866764 4.773332 7.332980 4.286454 47 H 13.207973 11.078464 4.708021 11.277686 2.455119 48 H 10.516614 10.006913 6.327837 8.855363 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748962 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991761720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000004 0.000001 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1449 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000000852 -0.000000784 2 9 0.000000082 -0.000000833 -0.000000215 3 9 -0.000000056 0.000000207 -0.000000065 4 8 -0.000000160 0.000000445 0.000000226 5 7 -0.000000049 -0.000000343 0.000000859 6 7 -0.000000012 -0.000000005 -0.000000326 7 7 -0.000000315 0.000000104 0.000001433 8 7 -0.000000010 -0.000000259 0.000001667 9 7 -0.000000136 0.000001070 0.000000050 10 6 -0.000000033 -0.000000067 0.000000164 11 6 0.000000114 -0.000000103 -0.000000576 12 6 0.000000005 -0.000000345 0.000000381 13 6 -0.000000012 0.000000069 -0.000000172 14 6 0.000000070 0.000000323 -0.000000943 15 6 0.000000041 -0.000000435 -0.000000524 16 6 0.000000059 -0.000000374 -0.000000132 17 6 0.000000038 0.000000536 0.000000253 18 6 0.000000087 -0.000000280 -0.000000475 19 6 0.000000052 -0.000000308 -0.000000153 20 6 -0.000000155 0.000000542 0.000000080 21 6 0.000000093 -0.000000985 0.000001226 22 6 0.000000249 -0.000000899 -0.000000544 23 6 0.000000071 0.000000167 -0.000000047 24 6 0.000000073 -0.000000004 -0.000000367 25 6 -0.000000229 -0.000000068 0.000001322 26 6 0.000000180 -0.000000256 -0.000000541 27 6 -0.000000036 0.000000560 -0.000000156 28 6 -0.000000035 0.000000126 -0.000000513 29 6 0.000000133 0.000000709 0.000000069 30 6 -0.000000004 0.000000572 -0.000000164 31 6 -0.000000258 0.000000682 0.000000055 32 1 0.000000206 -0.000000506 -0.000000700 33 1 -0.000000009 -0.000000444 0.000000476 34 1 0.000000046 -0.000000841 0.000000245 35 1 0.000000017 0.000000656 -0.000000774 36 1 0.000000053 0.000000440 -0.000000949 37 1 0.000000138 0.000000210 -0.000001333 38 1 -0.000000081 0.000000481 0.000000508 39 1 -0.000000097 0.000000840 0.000000157 40 1 0.000000115 -0.000000664 -0.000000249 41 1 -0.000000131 0.000000956 0.000000127 42 1 -0.000000079 -0.000001043 0.000001139 43 1 0.000000228 -0.000001098 -0.000000644 44 1 -0.000000289 0.000000369 0.000001899 45 1 0.000000111 -0.000000662 -0.000000520 46 1 -0.000000098 0.000000613 -0.000000153 47 1 0.000000021 -0.000000125 -0.000000403 48 1 -0.000000136 0.000001124 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000054 Search for a local minimum. Step number 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 42 74 76 119 120 DE= -2.51D-10 DEPred=-2.64D-10 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00205 0.00316 0.00325 0.00476 0.00609 Eigenvalues --- 0.00881 0.01024 0.01224 0.01548 0.01712 Eigenvalues --- 0.01857 0.01966 0.02032 0.02102 0.02126 Eigenvalues --- 0.02174 0.02196 0.02201 0.02215 0.02233 Eigenvalues --- 0.02236 0.02238 0.02265 0.02272 0.02303 Eigenvalues --- 0.02305 0.02316 0.02369 0.02409 0.02524 Eigenvalues --- 0.02565 0.02951 0.03116 0.03940 0.04949 Eigenvalues --- 0.05132 0.05191 0.05488 0.05605 0.05689 Eigenvalues --- 0.05848 0.06203 0.06541 0.06656 0.07386 Eigenvalues --- 0.07785 0.08378 0.08719 0.09445 0.12411 Eigenvalues --- 0.14206 0.15140 0.15458 0.15980 0.15989 Eigenvalues --- 0.16002 0.16003 0.16011 0.16022 0.16030 Eigenvalues --- 0.16044 0.16111 0.16154 0.16916 0.17132 Eigenvalues --- 0.17984 0.19456 0.20770 0.21976 0.22207 Eigenvalues --- 0.22871 0.23061 0.23244 0.24128 0.24225 Eigenvalues --- 0.24469 0.24726 0.24896 0.25060 0.25320 Eigenvalues --- 0.25693 0.25943 0.26328 0.27057 0.27675 Eigenvalues --- 0.28461 0.28845 0.29570 0.30642 0.31851 Eigenvalues --- 0.32490 0.32841 0.34362 0.34596 0.34686 Eigenvalues --- 0.34778 0.34884 0.35031 0.35201 0.35372 Eigenvalues --- 0.35519 0.35562 0.35616 0.35666 0.35710 Eigenvalues --- 0.35792 0.35865 0.35995 0.36029 0.36236 Eigenvalues --- 0.37167 0.40663 0.42186 0.42686 0.42974 Eigenvalues --- 0.43449 0.44657 0.45634 0.46511 0.46852 Eigenvalues --- 0.47092 0.47262 0.47886 0.48155 0.48703 Eigenvalues --- 0.49408 0.49954 0.50352 0.51460 0.52571 Eigenvalues --- 0.53659 0.53858 0.55303 0.56740 0.61868 Eigenvalues --- 0.63654 0.67460 1.30500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.81843966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78888 0.21112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87220 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 0.00000 -0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 -0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 -0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 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-0.00000 1.92935 A55 2.14357 0.00000 -0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 0.00000 2.10714 A73 2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A74 2.10355 0.00000 -0.00000 0.00000 -0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 -0.00000 0.00000 0.00000 2.09420 A83 2.09716 0.00000 -0.00000 0.00000 0.00000 2.09716 A84 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D2 3.12449 0.00000 -0.00000 0.00001 0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79977 0.00000 -0.00000 -0.00001 -0.00001 -2.79978 D6 -0.71852 0.00000 -0.00000 -0.00000 -0.00000 -0.71853 D7 1.40388 -0.00000 -0.00000 -0.00000 -0.00001 1.40387 D8 3.11044 -0.00000 -0.00001 0.00001 0.00000 3.11044 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99012 0.00000 -0.00001 0.00001 0.00001 -0.99011 D11 1.09650 0.00000 -0.00001 0.00002 0.00001 1.09651 D12 -3.12426 0.00000 -0.00001 0.00001 0.00001 -3.12425 D13 2.11073 0.00000 -0.00002 0.00003 0.00001 2.11074 D14 -2.08584 0.00000 -0.00002 0.00003 0.00001 -2.08583 D15 -0.02342 0.00000 -0.00002 0.00003 0.00001 -0.02341 D16 -0.00630 -0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D18 -3.11065 -0.00000 0.00001 -0.00001 -0.00000 -3.11066 D19 0.03583 0.00000 0.00001 -0.00001 -0.00000 0.03583 D20 -0.00603 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00001 -0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 -0.00000 0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 -0.00000 0.00001 0.00000 0.00340 D25 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D26 0.00777 0.00000 -0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00001 -0.00000 -0.00704 D29 3.13830 -0.00000 0.00000 -0.00000 0.00000 3.13830 D30 -0.89723 0.00000 -0.00000 0.00001 0.00001 -0.89723 D31 1.26636 0.00000 -0.00000 0.00001 0.00001 1.26636 D32 -2.96776 0.00000 -0.00000 0.00001 0.00001 -2.96776 D33 -2.96655 0.00000 -0.00000 0.00001 0.00001 -2.96654 D34 -0.80296 0.00000 -0.00000 0.00001 0.00001 -0.80295 D35 1.24611 0.00000 -0.00000 0.00001 0.00001 1.24611 D36 1.19602 -0.00000 -0.00000 0.00001 0.00000 1.19603 D37 -2.92357 0.00000 -0.00000 0.00001 0.00001 -2.92357 D38 -0.87451 -0.00000 -0.00000 0.00001 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 -0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 0.00000 -3.05642 D43 1.14112 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1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94784 -0.00000 0.00001 -0.00002 -0.00001 1.94784 D64 -1.22013 -0.00000 0.00001 -0.00001 -0.00000 -1.22013 D65 -2.15825 -0.00000 0.00001 -0.00002 -0.00001 -2.15825 D66 0.95697 -0.00000 0.00001 -0.00001 -0.00000 0.95696 D67 -0.09071 -0.00000 0.00001 -0.00002 -0.00001 -0.09072 D68 3.02450 0.00000 0.00001 -0.00001 -0.00000 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 -0.00000 0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 -0.00000 0.00000 0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 0.00000 0.00225 D79 0.00169 0.00000 -0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 -0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D83 3.13223 0.00000 -0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 -0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 0.00000 -0.00000 -0.00000 -0.00001 -3.13288 D87 3.13773 -0.00000 0.00000 -0.00000 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D89 -3.02255 -0.00000 -0.00003 -0.00002 -0.00005 -3.02261 D90 0.11999 -0.00000 -0.00003 -0.00002 -0.00005 0.11994 D91 0.12574 -0.00000 -0.00004 -0.00002 -0.00006 0.12569 D92 -3.01490 -0.00000 -0.00004 -0.00002 -0.00006 -3.01495 D93 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13489 0.00000 -0.00000 0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 -0.00001 0.00000 -0.00001 0.01527 D103 0.00576 0.00000 -0.00000 0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00000 -0.00000 -0.00001 -3.12728 D105 3.13584 -0.00000 0.00000 -0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 -0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.934053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759758 2.566659 2 9 0 -3.543447 -1.055015 1.754648 3 9 0 -7.013407 -1.082245 -1.381409 4 8 0 -0.862330 0.244486 -1.287209 5 7 0 -2.099026 2.037831 0.691491 6 7 0 1.536901 -1.035409 0.247050 7 7 0 -1.809544 2.731377 -0.433506 8 7 0 -3.459860 3.749808 0.707988 9 7 0 8.612173 1.017428 -1.643661 10 6 0 -1.548991 -0.227374 -0.153783 11 6 0 -0.892898 -1.582424 0.254265 12 6 0 -1.400886 0.801085 0.990623 13 6 0 -3.031319 -0.457725 -0.478489 14 6 0 -0.803450 -2.536938 -0.940218 15 6 0 0.470512 -1.411108 0.874465 16 6 0 -3.957856 -0.859281 0.478596 17 6 0 -3.517292 -0.278518 -1.772412 18 6 0 2.641099 -0.992004 1.073308 19 6 0 -5.295856 -1.076200 0.211071 20 6 0 -4.853217 -0.484070 -2.093820 21 6 0 -3.086828 2.660098 1.352027 22 6 0 2.395870 -1.350560 2.367403 23 6 0 -5.720540 -0.879293 -1.091548 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652984 3.745242 -0.378274 26 6 0 5.119433 -0.637606 1.247379 27 6 0 3.985963 -0.089404 -0.805818 28 6 0 6.322548 -0.229830 0.699582 29 6 0 5.185196 0.320002 -1.363238 30 6 0 6.361200 0.252941 -0.611906 31 6 0 7.606801 0.676017 -1.183749 32 1 0 -1.543581 -2.021501 1.015017 33 1 0 -0.341149 1.025303 1.121051 34 1 0 -1.805790 0.414218 1.924126 35 1 0 -0.140026 -2.123276 -1.698992 36 1 0 -1.788612 -2.697623 -1.382202 37 1 0 -0.408847 -3.503373 -0.619128 38 1 0 -1.035535 1.201922 -1.363730 39 1 0 -2.814123 0.022702 -2.538474 40 1 0 -5.978578 -1.386715 0.991351 41 1 0 -5.223746 -0.343232 -3.101750 42 1 0 -3.491602 2.291170 2.283624 43 1 0 3.081607 -1.391279 3.199713 44 1 0 -2.680973 4.504533 -1.146544 45 1 0 5.108590 -1.019306 2.261968 46 1 0 3.068371 -0.041368 -1.378752 47 1 0 7.236029 -0.286018 1.280186 48 1 0 5.216752 0.693615 -2.380250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098636 3.575241 6.179234 2.942916 0.000000 6 N 2.557510 5.299356 8.704128 3.122242 4.781453 7 N 5.972414 4.704381 6.520922 2.794753 1.352932 8 N 7.172584 4.918212 6.351537 4.797422 2.187009 9 N 9.349651 12.790724 15.768201 9.512661 11.010174 10 C 3.871297 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355017 2.390539 3.840854 12 C 3.691037 2.935883 6.377607 2.405902 1.451351 13 C 5.018817 2.367685 4.130656 2.419016 2.909608 14 C 3.909398 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124729 7.823437 3.031550 4.304786 16 C 5.218960 1.355860 3.584093 3.730771 3.448744 17 C 6.256459 3.611619 3.608557 2.749141 3.667120 18 C 2.536731 6.222283 9.962092 4.401701 5.638658 19 C 6.514870 2.335384 2.342224 4.862634 4.488620 20 C 7.391058 4.105141 2.351971 4.136253 4.658702 21 C 5.970971 3.764661 6.074111 4.212973 1.341372 22 C 1.717605 5.978151 10.132131 5.149391 5.873155 23 C 7.476090 3.587680 1.340416 4.990327 4.980382 24 C 3.983940 7.597608 11.121871 5.186148 6.576433 25 C 7.105470 5.327734 6.582112 4.035826 2.089622 26 C 4.709789 8.687752 12.422321 6.556197 7.718363 27 C 4.970125 8.011267 11.059077 4.883561 6.617715 28 C 6.082373 9.956503 13.524232 7.469591 8.721540 29 C 6.287468 9.370223 12.278947 6.048475 7.760975 30 C 6.764312 10.267101 13.463097 7.255033 8.744147 31 C 8.194885 11.660132 14.726881 8.480749 9.978684 32 H 2.772960 2.341071 6.045168 3.301370 4.109910 33 H 3.318811 3.870902 7.431224 2.584767 2.073611 34 H 3.408570 2.281846 6.347065 3.351358 2.059488 35 H 4.370558 4.965087 6.959021 2.509499 5.183329 36 H 4.781764 3.951890 5.468815 3.085940 5.178907 37 H 3.809003 4.631953 7.075532 3.833853 5.939644 38 H 5.231714 4.594308 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329023 3.873601 40 H 6.910536 2.573424 2.606446 5.833407 5.183469 41 H 8.348631 5.187932 2.590097 4.760244 5.460953 42 H 5.864617 3.388136 6.100452 4.883937 2.130337 43 H 2.453821 6.789154 11.090153 6.193774 6.699919 44 H 8.045493 6.330036 7.073700 4.634139 3.130760 45 H 4.441693 8.666971 12.657843 7.060150 7.985124 46 H 4.893057 7.386596 10.135368 3.942144 5.942302 47 H 6.784519 10.817281 14.517731 8.512131 9.637950 48 H 7.108816 9.843585 12.398716 6.192874 8.047553 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630818 12.598815 0.000000 10 C 3.215014 2.983343 4.495781 10.344976 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543473 2.433346 3.607524 10.356042 1.545744 13 C 4.661412 3.415424 4.392574 11.794262 1.534859 14 C 3.023481 5.387404 7.021131 10.088721 2.551157 15 C 1.293053 4.906080 6.489268 8.861456 2.556739 16 C 5.502453 4.282523 4.641587 12.885327 2.569405 17 C 5.495087 3.710598 4.731077 12.199180 2.548880 18 C 1.379797 5.995188 7.735628 6.861011 4.432524 19 C 6.832974 5.202642 5.187307 14.186493 3.859096 20 C 6.827683 4.728603 5.264722 13.556322 3.840253 21 C 6.021347 2.196512 1.319623 12.187664 3.601375 22 C 2.309339 6.495599 7.940843 7.767782 4.814546 23 C 7.381509 5.363380 5.456884 14.468208 4.325069 24 C 2.456619 6.692315 8.566944 5.386746 5.534373 25 C 6.387549 1.319986 1.353158 11.659586 4.129270 26 C 3.740781 7.885819 9.651146 4.826644 6.826377 27 C 2.828668 6.456263 8.513016 4.829998 5.574935 28 C 4.874029 8.728320 10.560924 3.505542 7.917662 29 C 4.211914 7.456911 9.528407 3.508449 6.863794 30 C 5.066707 8.540231 10.508256 2.591493 7.937992 31 C 6.466827 9.667208 11.640354 1.157089 9.257725 32 H 3.324383 4.975821 6.088875 10.928998 2.141264 33 H 2.921898 2.735602 4.161719 9.370468 2.157146 34 H 4.010934 3.305702 3.916771 11.028460 2.189815 35 H 2.789734 5.287381 7.162958 9.298821 2.822641 36 H 4.059119 5.511307 6.980783 11.047456 2.769217 37 H 3.259915 6.392849 7.979885 10.142293 3.499807 38 H 3.770635 1.950291 4.081800 9.653532 1.941776 39 H 5.273533 3.574491 4.984758 11.504365 2.711061 40 H 7.560412 6.030733 5.727836 15.020426 4.719814 41 H 7.576273 5.313146 5.863307 13.978916 4.712511 42 H 6.363930 3.225817 2.147385 12.788564 4.007213 43 H 3.351265 7.356624 8.685059 7.736104 5.834642 44 H 7.100952 2.100451 2.148387 11.829716 4.965672 45 H 4.100868 8.318280 9.928628 5.628261 7.126457 46 H 2.444738 5.689961 7.832324 5.650219 4.780709 47 H 5.840293 9.688334 11.446281 3.484484 8.901477 48 H 4.840819 7.570410 9.703665 3.489456 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902240 3.082162 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844196 4.480142 17 C 3.563010 3.644048 1.393744 3.627389 4.918466 18 C 3.675400 4.422629 5.905070 4.278554 2.219603 19 C 4.432175 4.393483 2.446658 4.862195 5.814057 20 C 4.733287 4.804581 2.435015 4.684621 6.165403 21 C 4.900756 2.535537 3.615894 6.121878 5.427473 22 C 3.916006 4.576074 6.192789 4.752209 2.437116 23 C 5.060804 5.081193 2.790246 5.191191 6.517450 24 C 4.939408 5.530795 7.036632 5.330404 3.584172 25 C 5.646418 3.479898 4.221150 6.572849 6.157396 26 C 6.166610 6.682089 8.333411 6.593450 4.727562 27 C 5.211158 5.747896 7.034561 5.380238 4.114444 28 C 7.354623 7.797366 9.430515 7.667564 5.972632 29 C 6.571055 7.010604 8.300527 6.648678 5.498391 30 C 7.532646 7.944718 9.420311 7.695675 6.299093 31 C 8.911415 9.267251 10.721583 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579864 34 H 2.758331 1.088596 2.834566 4.233022 3.100832 35 H 2.162071 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742487 3.769921 3.755745 39 H 3.750590 3.880419 2.126387 3.626153 4.949020 40 H 5.142542 5.073631 3.421957 5.642333 6.450195 41 H 5.617355 5.715876 3.420722 5.387354 7.026750 42 H 5.086875 2.874596 3.923972 6.397652 5.602762 43 H 4.950645 5.457039 7.195037 5.791824 3.496425 44 H 6.496963 4.463366 5.019267 7.290403 7.000796 45 H 6.353411 6.877748 8.607183 6.892707 4.856999 46 H 4.553377 5.128149 6.179809 4.627221 3.701627 47 H 8.295338 8.709876 10.418295 8.638869 6.870419 48 H 7.031987 7.427480 8.542420 6.982334 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729290 4.310787 6.798874 4.487929 4.987964 22 C 6.646712 7.297454 1.365057 7.992977 8.555850 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861950 4.345261 7.250924 5.529774 5.066675 26 C 9.112483 9.156479 2.509589 10.475903 10.518599 27 C 8.083730 7.567623 2.480818 9.389356 8.941242 28 C 10.302027 10.145718 3.778048 11.659430 11.522389 29 C 9.400982 8.732637 3.759061 10.690195 10.097030 30 C 10.435955 9.960615 4.269542 11.761415 11.335890 31 C 11.783965 11.180479 5.703928 13.095585 12.546955 32 H 2.732622 3.834486 4.309850 3.952150 4.793980 33 H 4.128556 4.489985 3.600779 5.458342 5.742156 34 H 2.888381 4.132011 4.740905 4.163708 5.122267 35 H 4.573336 3.848955 4.086574 5.597079 5.005702 36 H 3.398190 2.998779 5.344250 4.179509 3.846820 37 H 4.559790 4.625170 4.298079 5.519354 5.571654 38 H 4.022771 2.918535 4.926470 5.081356 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660720 4.801603 7.060745 4.346262 5.358915 43 H 7.565813 8.337010 2.207955 8.900176 9.581541 44 H 5.748218 4.895785 7.966437 6.310730 5.522874 45 H 9.241562 9.551484 2.739009 10.604806 10.885631 46 H 7.313452 6.601679 2.664370 8.576637 7.966106 47 H 11.237182 11.178208 4.653450 12.602204 12.552809 48 H 9.734368 8.808974 4.626269 10.970967 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868504 0.000000 23 C 5.043291 8.835301 0.000000 24 C 7.775674 2.538228 9.791868 0.000000 25 C 2.087989 7.680941 5.595086 7.925379 0.000000 26 C 8.844690 3.029943 11.092070 1.398755 9.069872 27 C 7.889261 3.766728 9.742781 1.398227 7.678732 28 C 9.864773 4.410949 12.192864 2.419302 9.875381 29 C 9.015270 4.948616 10.974844 2.418631 8.610428 30 C 9.945687 5.212614 12.144154 2.795255 9.669864 31 C 11.167831 6.623556 13.418104 4.229659 10.739279 32 H 4.940907 4.218813 4.815521 5.690457 6.035508 33 H 3.203851 3.832674 6.120533 4.605631 3.871772 34 H 2.648081 4.578742 5.108104 5.994947 4.136968 35 H 6.393202 4.854218 5.749663 4.886784 6.519107 36 H 6.153581 5.777889 4.341758 6.391555 6.577653 37 H 7.003243 4.628219 5.943321 5.360816 7.591876 38 H 3.702623 5.675478 5.133694 5.598716 3.171078 39 H 4.708102 7.286804 3.369636 7.427932 4.306940 40 H 4.986883 8.486825 2.159289 9.959135 6.266772 41 H 5.781223 9.433180 2.138943 9.846516 5.544525 42 H 1.080659 6.923261 5.139241 8.155126 3.146952 43 H 7.607706 1.079181 9.805857 2.942460 8.489485 44 H 3.132014 8.509070 6.182845 8.500623 1.080530 45 H 9.029446 2.734904 11.337360 2.159061 9.482290 46 H 7.255450 4.024912 8.833434 2.140989 6.933489 47 H 10.735276 5.073701 13.185211 3.402323 10.807133 48 H 9.313774 5.888653 11.124709 3.401640 8.674852 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511003 8.384840 33 H 5.709570 4.866138 6.793958 6.099969 6.965714 34 H 7.037261 6.422666 8.245253 7.725899 8.553199 35 H 6.208883 4.685956 7.148647 5.868588 7.006719 36 H 7.673295 6.362448 8.730105 7.598711 8.701645 37 H 6.500642 5.568159 7.600445 6.816540 7.742318 38 H 6.934363 5.214809 7.774867 6.282935 7.495165 39 H 8.815328 7.018251 9.696780 8.090653 9.378232 40 H 11.126211 10.208081 12.358852 11.536326 12.551057 41 H 11.224212 9.494971 12.156476 10.573948 11.864474 42 H 9.154314 8.433609 10.255836 9.616232 10.469775 43 H 2.921021 4.307785 4.254799 5.307927 5.290334 44 H 9.644626 8.103604 10.338558 8.912568 10.006137 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282754 3.277209 0.000000 34 H 9.915861 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231624 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540447 1.774279 37 H 9.057412 2.480725 4.851980 4.875153 1.772862 38 H 8.660193 4.038193 2.586020 3.467530 3.459954 39 H 10.528901 4.291892 4.529121 4.591821 3.529978 40 H 13.912169 4.480258 6.133128 4.639567 6.470638 41 H 13.013091 5.771305 6.598840 6.124996 5.566013 42 H 11.739077 4.899315 3.588781 2.548362 6.825074 43 H 6.630673 5.153876 4.677175 5.364102 5.908642 44 H 10.977122 6.968150 4.766739 5.188992 7.119653 45 H 4.581281 6.841832 5.931423 7.069497 6.667528 46 H 4.598915 5.560679 4.360232 5.905422 3.838060 47 H 2.670947 8.953423 7.691458 9.091727 8.164387 48 H 2.672875 8.037524 6.577186 8.241469 6.090489 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128707 4.680006 2.435973 0.000000 40 H 4.990797 6.172179 6.056494 4.945695 0.000000 41 H 4.505569 6.271616 4.790546 2.501493 4.290932 42 H 6.420788 7.176774 4.530112 5.371924 4.624052 43 H 6.813186 5.588180 6.670873 8.347800 9.325440 44 H 7.261053 8.340700 3.696197 4.694891 7.081779 45 H 7.979230 6.701747 7.471935 9.321985 11.165785 46 H 5.535881 4.965234 4.288127 5.996065 9.448525 47 H 9.713305 8.508989 8.810393 10.755605 13.263514 48 H 7.846764 7.236271 6.354744 8.060404 11.875642 41 42 43 44 45 41 H 0.000000 42 H 6.240405 0.000000 43 H 10.477868 7.589909 0.000000 44 H 5.812860 4.161989 9.319757 0.000000 45 H 11.661206 9.215369 2.264154 10.139430 0.000000 46 H 8.474612 7.866827 4.773339 7.333082 4.286455 47 H 13.207976 11.078396 4.708016 11.277648 2.455118 48 H 10.516635 10.006964 6.327844 8.855460 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991081290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1448 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3396 3179. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000000844 -0.000000557 2 9 0.000000163 -0.000000868 -0.000000189 3 9 0.000000001 0.000000216 -0.000000073 4 8 0.000000007 0.000000543 0.000000238 5 7 0.000000035 -0.000000286 0.000000913 6 7 0.000000064 -0.000000006 -0.000000512 7 7 -0.000000293 -0.000000102 0.000000979 8 7 -0.000000203 -0.000000641 0.000001593 9 7 -0.000000130 0.000001033 0.000000065 10 6 -0.000000023 0.000000027 -0.000000105 11 6 0.000000081 -0.000000178 -0.000000615 12 6 -0.000000010 -0.000000477 0.000000425 13 6 -0.000000100 0.000000013 0.000000174 14 6 0.000000032 0.000000361 -0.000000903 15 6 0.000000097 -0.000000397 -0.000000591 16 6 0.000000130 -0.000000341 -0.000000301 17 6 -0.000000087 0.000000506 0.000000076 18 6 0.000000120 -0.000000270 -0.000000312 19 6 0.000000055 -0.000000333 -0.000000145 20 6 0.000000015 0.000000603 0.000000029 21 6 -0.000000160 -0.000000530 0.000001268 22 6 0.000000129 -0.000000867 -0.000000649 23 6 -0.000000123 0.000000102 0.000000000 24 6 0.000000025 -0.000000033 -0.000000400 25 6 0.000000005 0.000000201 0.000001784 26 6 0.000000040 -0.000000237 -0.000000401 27 6 -0.000000026 0.000000462 -0.000000145 28 6 0.000000097 0.000000045 -0.000000413 29 6 -0.000000102 0.000000782 -0.000000064 30 6 -0.000000018 0.000000501 -0.000000085 31 6 -0.000000053 0.000000825 -0.000000074 32 1 0.000000075 -0.000000486 -0.000000659 33 1 0.000000006 -0.000000459 0.000000431 34 1 0.000000098 -0.000000835 0.000000277 35 1 0.000000025 0.000000650 -0.000000771 36 1 0.000000061 0.000000448 -0.000000927 37 1 0.000000149 0.000000198 -0.000001295 38 1 -0.000000126 0.000000416 0.000000589 39 1 -0.000000142 0.000000842 0.000000179 40 1 0.000000097 -0.000000666 -0.000000239 41 1 -0.000000133 0.000000955 0.000000137 42 1 0.000000013 -0.000001078 0.000001074 43 1 0.000000163 -0.000001099 -0.000000686 44 1 -0.000000269 0.000000290 0.000001910 45 1 0.000000139 -0.000000675 -0.000000618 46 1 -0.000000096 0.000000694 -0.000000098 47 1 0.000000066 -0.000000179 -0.000000414 48 1 -0.000000135 0.000001174 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000528 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 0.000000038 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 42 74 76 119 121 DE= -3.14D-11 DEPred=-1.93D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00162 0.00315 0.00325 0.00471 0.00612 Eigenvalues --- 0.00892 0.01028 0.01212 0.01551 0.01720 Eigenvalues --- 0.01857 0.01966 0.02030 0.02102 0.02126 Eigenvalues --- 0.02174 0.02195 0.02201 0.02215 0.02232 Eigenvalues --- 0.02236 0.02238 0.02265 0.02273 0.02303 Eigenvalues --- 0.02305 0.02316 0.02368 0.02425 0.02526 Eigenvalues --- 0.02570 0.02951 0.03120 0.03938 0.04951 Eigenvalues --- 0.05094 0.05183 0.05490 0.05607 0.05689 Eigenvalues --- 0.05845 0.06163 0.06587 0.06668 0.07389 Eigenvalues --- 0.07912 0.08372 0.08721 0.09444 0.12410 Eigenvalues --- 0.14211 0.15169 0.15437 0.15980 0.15989 Eigenvalues --- 0.16002 0.16003 0.16011 0.16022 0.16029 Eigenvalues --- 0.16044 0.16112 0.16156 0.16926 0.17122 Eigenvalues --- 0.18018 0.19468 0.20819 0.21975 0.22200 Eigenvalues --- 0.22879 0.23066 0.23244 0.24128 0.24216 Eigenvalues --- 0.24474 0.24743 0.24895 0.25060 0.25319 Eigenvalues --- 0.25695 0.25943 0.26325 0.27076 0.27689 Eigenvalues --- 0.28452 0.28848 0.29575 0.30679 0.31873 Eigenvalues --- 0.32487 0.32866 0.34385 0.34601 0.34688 Eigenvalues --- 0.34777 0.34883 0.35037 0.35192 0.35374 Eigenvalues --- 0.35519 0.35562 0.35616 0.35663 0.35711 Eigenvalues --- 0.35796 0.35862 0.35998 0.36033 0.36239 Eigenvalues --- 0.37238 0.40673 0.42224 0.42738 0.42976 Eigenvalues --- 0.43444 0.44656 0.45603 0.46512 0.46834 Eigenvalues --- 0.47083 0.47256 0.47896 0.48158 0.48716 Eigenvalues --- 0.49441 0.49948 0.50410 0.51455 0.52545 Eigenvalues --- 0.53641 0.53841 0.55307 0.56739 0.61913 Eigenvalues --- 0.63622 0.67523 1.30508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.48268766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62360595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 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3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.243278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759739 2.566668 2 9 0 -3.543445 -1.055010 1.754650 3 9 0 -7.013407 -1.082257 -1.381405 4 8 0 -0.862329 0.244479 -1.287212 5 7 0 -2.099024 2.037833 0.691479 6 7 0 1.536900 -1.035412 0.247053 7 7 0 -1.809546 2.731371 -0.433524 8 7 0 -3.459851 3.749815 0.707974 9 7 0 8.612170 1.017437 -1.643656 10 6 0 -1.548991 -0.227376 -0.153784 11 6 0 -0.892899 -1.582425 0.254270 12 6 0 -1.400884 0.801088 0.990616 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803450 -2.536944 -0.940209 15 6 0 0.470511 -1.411106 0.874470 16 6 0 -3.957855 -0.859282 0.478598 17 6 0 -3.517293 -0.278528 -1.772413 18 6 0 2.641098 -0.992001 1.073312 19 6 0 -5.295855 -1.076202 0.211075 20 6 0 -4.853217 -0.484083 -2.093819 21 6 0 -3.086821 2.660108 1.352017 22 6 0 2.395867 -1.350544 2.367410 23 6 0 -5.720540 -0.879302 -1.091546 24 6 0 3.935182 -0.570503 0.506055 25 6 0 -2.652980 3.745241 -0.378292 26 6 0 5.119441 -0.637661 1.247362 27 6 0 3.985952 -0.089351 -0.805796 28 6 0 6.322556 -0.229883 0.699565 29 6 0 5.185184 0.320058 -1.363215 30 6 0 6.361198 0.252944 -0.611903 31 6 0 7.606798 0.676024 -1.183745 32 1 0 -1.543583 -2.021498 1.015023 33 1 0 -0.341148 1.025306 1.121042 34 1 0 -1.805788 0.414226 1.924122 35 1 0 -0.140026 -2.123285 -1.698984 36 1 0 -1.788612 -2.697632 -1.382192 37 1 0 -0.408847 -3.503378 -0.619114 38 1 0 -1.035536 1.201915 -1.363738 39 1 0 -2.814125 0.022689 -2.538477 40 1 0 -5.978576 -1.386714 0.991356 41 1 0 -5.223747 -0.343250 -3.101750 42 1 0 -3.491590 2.291186 2.283618 43 1 0 3.081603 -1.391251 3.199721 44 1 0 -2.680971 4.504528 -1.146566 45 1 0 5.108605 -1.019409 2.261932 46 1 0 3.068352 -0.041276 -1.378716 47 1 0 7.236044 -0.286113 1.280153 48 1 0 5.216733 0.693714 -2.380212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629865 4.257931 6.293240 0.000000 5 N 5.098628 3.575243 6.179237 2.942915 0.000000 6 N 2.557510 5.299353 8.704127 3.122241 4.781453 7 N 5.972409 4.704380 6.520921 2.794752 1.352932 8 N 7.172574 4.918218 6.351550 4.797423 2.187009 9 N 9.349650 12.790719 15.768201 9.512657 11.010165 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355016 2.390539 3.840854 12 C 3.691030 2.935884 6.377608 2.405900 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118976 6.393304 2.803603 5.026878 15 C 1.748577 4.124725 7.823435 3.031549 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749144 3.667122 18 C 2.536731 6.222279 9.962090 4.401699 5.638656 19 C 6.514866 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105140 2.351971 4.136255 4.658705 21 C 5.970961 3.764667 6.074123 4.212975 1.341372 22 C 1.717605 5.978147 10.132128 5.149388 5.873149 23 C 7.476087 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597604 11.121870 5.186146 6.576430 25 C 7.105462 5.327737 6.582119 4.035827 2.089622 26 C 4.709789 8.687756 12.422322 6.556204 7.718387 27 C 4.970124 8.011255 11.059073 4.883547 6.617679 28 C 6.082374 9.956506 13.524233 7.469596 8.721559 29 C 6.287466 9.370211 12.278943 6.048463 7.760941 30 C 6.764311 10.267096 13.463096 7.255030 8.744140 31 C 8.194884 11.660127 14.726881 8.480746 9.978675 32 H 2.772961 2.341067 6.045165 3.301370 4.109910 33 H 3.318803 3.870902 7.431225 2.584764 2.073611 34 H 3.408562 2.281847 6.347067 3.351357 2.059489 35 H 4.370561 4.965085 6.959020 2.509499 5.183328 36 H 4.781767 3.951889 5.468814 3.085942 5.178908 37 H 3.809009 4.631951 7.075531 3.833854 5.939644 38 H 5.231711 4.594307 6.399430 0.975981 2.460423 39 H 6.470621 4.486010 4.493740 2.329026 3.873602 40 H 6.910531 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760246 5.460956 42 H 5.864604 3.388145 6.100468 4.883939 2.130337 43 H 2.453821 6.789149 11.090149 6.193769 6.699909 44 H 8.045486 6.330038 7.073706 4.634140 3.130760 45 H 4.441693 8.666982 12.657845 7.060162 7.985171 46 H 4.893054 7.386576 10.135360 3.942117 5.942236 47 H 6.784520 10.817289 14.517734 8.512141 9.637985 48 H 7.108814 9.843568 12.398710 6.192855 8.047499 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630811 12.598800 0.000000 10 C 3.215015 2.983341 4.495783 10.344973 0.000000 11 C 2.490622 4.463422 5.935308 10.035324 1.559847 12 C 3.543473 2.433346 3.607523 10.356035 1.545744 13 C 4.661412 3.415422 4.392580 11.794260 1.534859 14 C 3.023479 5.387402 7.021134 10.088724 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282521 4.641594 12.885324 2.569405 17 C 5.495088 3.710596 4.731086 12.199179 2.548880 18 C 1.379797 5.995188 7.735624 6.861010 4.432523 19 C 6.832972 5.202642 5.187318 14.186491 3.859096 20 C 6.827682 4.728601 5.264733 13.556322 3.840253 21 C 6.021346 2.196512 1.319623 12.187650 3.601377 22 C 2.309339 6.495595 7.940833 7.767780 4.814544 23 C 7.381508 5.363379 5.456896 14.468207 4.325070 24 C 2.456619 6.692315 8.566939 5.386746 5.534372 25 C 6.387550 1.319986 1.353158 11.659574 4.129271 26 C 3.740778 7.885848 9.651173 4.826644 6.826385 27 C 2.828670 6.456226 8.512972 4.829998 5.574923 28 C 4.874027 8.728344 10.560945 3.505542 7.917668 29 C 4.211916 7.456876 9.528363 3.508449 6.863783 30 C 5.066707 8.540227 10.508244 2.591494 7.937989 31 C 6.466827 9.667203 11.640340 1.157089 9.257722 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921896 2.735603 4.161717 9.370459 2.157146 34 H 4.010932 3.305702 3.916771 11.028452 2.189815 35 H 2.789733 5.287379 7.162960 9.298824 2.822640 36 H 4.059119 5.511305 6.980789 11.047459 2.769218 37 H 3.259913 6.392847 7.979887 10.142297 3.499807 38 H 3.770637 1.950289 4.081800 9.653528 1.941776 39 H 5.273535 3.574489 4.984765 11.504366 2.711062 40 H 7.560409 6.030732 5.727846 15.020423 4.719813 41 H 7.576274 5.313144 5.863319 13.978917 4.712511 42 H 6.363928 3.225817 2.147385 12.788547 4.007216 43 H 3.351265 7.356617 8.685044 7.736101 5.834638 44 H 7.100953 2.100451 2.148387 11.829705 4.965672 45 H 4.100862 8.318331 9.928682 5.628261 7.126471 46 H 2.444744 5.689890 7.832247 5.650220 4.780685 47 H 5.840290 9.688374 11.446322 3.484483 8.901487 48 H 4.840823 7.570352 9.703595 3.489456 7.181950 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157090 3.091454 1.391306 3.844195 4.480139 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675399 4.422626 5.905069 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862194 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900758 2.535537 3.615900 6.121881 5.427471 22 C 3.916007 4.576068 6.192787 4.752211 2.437116 23 C 5.060802 5.081194 2.790246 5.191190 6.517449 24 C 4.939407 5.530792 7.036631 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166607 6.682107 8.333416 6.593434 4.727560 27 C 5.211161 5.747868 7.034552 5.380255 4.114445 28 C 7.354620 7.797380 9.430520 7.667551 5.972630 29 C 6.571057 7.010579 8.300519 6.648694 5.498392 30 C 7.532646 7.944712 9.420310 7.695677 6.299093 31 C 8.911415 9.267245 10.721581 9.006372 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552923 1.089489 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142540 5.073632 3.421957 5.642332 6.450192 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086877 2.874595 3.923980 6.397656 5.602759 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353404 6.877783 8.607192 6.892678 4.856995 46 H 4.553382 5.128098 6.179792 4.627256 3.701630 47 H 8.295335 8.709901 10.418302 8.638849 6.870417 48 H 7.031991 7.427440 8.542407 6.982361 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729298 4.310795 6.798869 4.487939 4.987974 22 C 6.646709 7.297453 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249583 9.165303 25 C 4.861953 4.345265 7.250922 5.529779 5.066681 26 C 9.112487 9.156484 2.509589 10.475906 10.518602 27 C 8.083721 7.567617 2.480818 9.389348 8.941238 28 C 10.302030 10.145722 3.778048 11.659432 11.522392 29 C 9.400973 8.732632 3.759061 10.690188 10.097026 30 C 10.435952 9.960614 4.269541 11.761412 11.335890 31 C 11.783962 11.180478 5.703928 13.095582 12.546954 32 H 2.732619 3.834485 4.309851 3.952147 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888383 4.132013 4.740901 4.163709 5.122268 35 H 4.573335 3.848955 4.086573 5.597078 5.005702 36 H 3.398189 2.998779 5.344249 4.179508 3.846819 37 H 4.559789 4.625170 4.298079 5.519352 5.571654 38 H 4.022770 2.918535 4.926470 5.081356 4.236780 39 H 3.344956 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660731 4.801613 7.060738 4.346276 5.358928 43 H 7.565809 8.337008 2.207954 8.900172 9.581539 44 H 5.748221 4.895788 7.966435 6.310734 5.522878 45 H 9.241570 9.551490 2.739007 10.604812 10.885635 46 H 7.313436 6.601667 2.664370 8.576624 7.966098 47 H 11.237188 11.178215 4.653450 12.602209 12.552813 48 H 9.734354 8.808966 4.626268 10.970956 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043303 8.835299 0.000000 24 C 7.775668 2.538227 9.791867 0.000000 25 C 2.087990 7.680935 5.595092 7.925377 0.000000 26 C 8.844714 3.029945 11.092072 1.398755 9.069901 27 C 7.889220 3.766725 9.742775 1.398227 7.678690 28 C 9.864791 4.410950 12.192866 2.419302 9.875405 29 C 9.015231 4.948613 10.974839 2.418631 8.610387 30 C 9.945676 5.212613 12.144152 2.795255 9.669856 31 C 11.167818 6.623555 13.418103 4.229659 10.739269 32 H 4.940909 4.218814 4.815518 5.690457 6.035508 33 H 3.203849 3.832668 6.120534 4.605628 3.871772 34 H 2.648081 4.578736 5.108106 5.994943 4.136968 35 H 6.393204 4.854219 5.749662 4.886783 6.519108 36 H 6.153586 5.777890 4.341757 6.391554 6.577656 37 H 7.003246 4.628221 5.943320 5.360815 7.591877 38 H 3.702623 5.675476 5.133695 5.598716 3.171078 39 H 4.708109 7.286804 3.369637 7.427933 4.306943 40 H 4.986893 8.486821 2.159289 9.959132 6.266777 41 H 5.781233 9.433179 2.138943 9.846516 5.544531 42 H 1.080659 6.923249 5.139256 8.155118 3.146953 43 H 7.607691 1.079181 9.805854 2.942459 8.489474 44 H 3.132015 8.509064 6.182850 8.500622 1.080530 45 H 9.029495 2.734909 11.337364 2.159061 9.482345 46 H 7.255379 4.024907 8.833424 2.140989 6.933412 47 H 10.735312 5.073703 13.185216 3.402323 10.807176 48 H 9.313712 5.888650 11.124701 3.401640 8.674784 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809176 6.133868 8.073756 7.511006 8.384840 33 H 5.709592 4.866103 6.793974 6.099939 6.965707 34 H 7.037277 6.422640 8.245265 7.725875 8.553192 35 H 6.208867 4.685976 7.148635 5.868606 7.006720 36 H 7.673280 6.362464 8.730094 7.598726 8.701646 37 H 6.500618 5.568185 7.600425 6.816563 7.742320 38 H 6.934379 5.214787 7.774881 6.282915 7.495163 39 H 8.815333 7.018246 9.696785 8.090650 9.378233 40 H 11.126213 10.208072 12.358853 11.536318 12.551054 41 H 11.224214 9.494969 12.156478 10.573946 11.864474 42 H 9.154334 8.433569 10.255851 9.616193 10.469762 43 H 2.921026 4.307779 4.254801 5.307921 5.290331 44 H 9.644657 8.103561 10.338584 8.912526 10.006130 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277210 0.000000 34 H 9.915854 2.613037 1.778631 0.000000 35 H 8.253174 3.057151 4.231622 4.726587 0.000000 36 H 9.984721 2.502766 4.713979 4.540448 1.774279 37 H 9.057415 2.480725 4.851979 4.875153 1.772862 38 H 8.660190 4.038193 2.586019 3.467529 3.459954 39 H 10.528902 4.291892 4.529121 4.591822 3.529979 40 H 13.912165 4.480254 6.133128 4.639569 6.470637 41 H 13.013092 5.771303 6.598840 6.124998 5.566012 42 H 11.739062 4.899317 3.588778 2.548361 6.825076 43 H 6.630670 5.153878 4.677165 5.364093 5.908645 44 H 10.977113 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841825 5.931466 7.069530 6.667498 46 H 4.598915 5.560684 4.360169 5.905376 3.838102 47 H 2.670947 8.953419 7.691487 9.091750 8.164366 48 H 2.672875 8.037529 6.577140 8.241432 6.090519 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128708 4.680007 2.435973 0.000000 40 H 4.990795 6.172177 6.056494 4.945695 0.000000 41 H 4.505568 6.271615 4.790547 2.501493 4.290932 42 H 6.420795 7.176777 4.530113 5.371931 4.624067 43 H 6.813189 5.588185 6.670869 8.347799 9.325435 44 H 7.261055 8.340702 3.696197 4.694894 7.081783 45 H 7.979202 6.701701 7.471962 9.321992 11.165790 46 H 5.535914 4.965285 4.288081 5.996055 9.448511 47 H 9.713286 8.508958 8.810415 10.755612 13.263519 48 H 7.846790 7.236310 6.354711 8.060396 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240418 0.000000 43 H 10.477866 7.589892 0.000000 44 H 5.812866 4.161989 9.319746 0.000000 45 H 11.661208 9.215415 2.264167 10.139488 0.000000 46 H 8.474606 7.866760 4.773331 7.333003 4.286454 47 H 13.207980 11.078428 4.708021 11.277694 2.455119 48 H 10.516631 10.006904 6.327836 8.855388 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994071030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3357. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3357. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2629 2176. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 -0.000001043 -0.000000731 2 9 0.000000090 -0.000000841 -0.000000212 3 9 -0.000000020 0.000000199 -0.000000077 4 8 -0.000000123 0.000000354 0.000000077 5 7 -0.000000182 -0.000000402 0.000001018 6 7 0.000000029 -0.000000080 -0.000000485 7 7 -0.000000001 0.000000123 0.000001142 8 7 -0.000000151 -0.000000408 0.000001702 9 7 -0.000000090 0.000001035 0.000000029 10 6 0.000000021 -0.000000044 0.000000099 11 6 0.000000079 -0.000000201 -0.000000483 12 6 -0.000000022 -0.000000478 0.000000419 13 6 0.000000086 0.000000061 -0.000000092 14 6 0.000000105 0.000000319 -0.000000919 15 6 0.000000101 -0.000000225 -0.000000492 16 6 0.000000000 -0.000000399 -0.000000017 17 6 -0.000000089 0.000000521 0.000000050 18 6 0.000000059 -0.000000301 -0.000000530 19 6 0.000000056 -0.000000336 -0.000000140 20 6 -0.000000110 0.000000578 0.000000084 21 6 -0.000000045 -0.000000663 0.000001172 22 6 0.000000161 -0.000000796 -0.000000515 23 6 0.000000062 0.000000186 -0.000000074 24 6 0.000000084 -0.000000013 -0.000000314 25 6 -0.000000313 -0.000000014 0.000001625 26 6 0.000000124 -0.000000274 -0.000000398 27 6 -0.000000051 0.000000515 -0.000000243 28 6 0.000000026 0.000000004 -0.000000280 29 6 -0.000000026 0.000000770 -0.000000094 30 6 -0.000000027 0.000000550 -0.000000210 31 6 -0.000000195 0.000000790 0.000000012 32 1 0.000000162 -0.000000458 -0.000000704 33 1 0.000000013 -0.000000448 0.000000459 34 1 0.000000051 -0.000000821 0.000000284 35 1 0.000000012 0.000000640 -0.000000791 36 1 0.000000067 0.000000458 -0.000000924 37 1 0.000000113 0.000000240 -0.000001304 38 1 -0.000000135 0.000000541 0.000000514 39 1 -0.000000093 0.000000862 0.000000162 40 1 0.000000111 -0.000000669 -0.000000233 41 1 -0.000000122 0.000000958 0.000000139 42 1 0.000000016 -0.000001024 0.000001046 43 1 0.000000225 -0.000001112 -0.000000619 44 1 -0.000000250 0.000000312 0.000001892 45 1 0.000000143 -0.000000609 -0.000000602 46 1 -0.000000047 0.000000657 -0.000000124 47 1 0.000000061 -0.000000155 -0.000000379 48 1 -0.000000159 0.000001143 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000033 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 42 74 76 119 122 DE= 6.37D-12 DEPred=-1.24D-11 R=-5.12D-01 Trust test=-5.12D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00193 0.00310 0.00325 0.00475 0.00605 Eigenvalues --- 0.00888 0.01026 0.01210 0.01551 0.01719 Eigenvalues --- 0.01857 0.01967 0.02030 0.02102 0.02126 Eigenvalues --- 0.02174 0.02196 0.02202 0.02215 0.02232 Eigenvalues --- 0.02236 0.02238 0.02265 0.02273 0.02303 Eigenvalues --- 0.02305 0.02316 0.02368 0.02418 0.02527 Eigenvalues --- 0.02571 0.02949 0.03108 0.03938 0.04948 Eigenvalues --- 0.05092 0.05187 0.05489 0.05606 0.05689 Eigenvalues --- 0.05842 0.06134 0.06570 0.06657 0.07386 Eigenvalues --- 0.07556 0.08370 0.08722 0.09441 0.12438 Eigenvalues --- 0.14214 0.15154 0.15408 0.15981 0.15989 Eigenvalues --- 0.16002 0.16003 0.16011 0.16022 0.16029 Eigenvalues --- 0.16044 0.16115 0.16161 0.16907 0.17147 Eigenvalues --- 0.17980 0.19468 0.20872 0.21974 0.22201 Eigenvalues --- 0.22871 0.23070 0.23228 0.24125 0.24215 Eigenvalues --- 0.24445 0.24747 0.24894 0.25060 0.25326 Eigenvalues --- 0.25688 0.25944 0.26325 0.27084 0.27684 Eigenvalues --- 0.28488 0.28862 0.29576 0.30667 0.31892 Eigenvalues --- 0.32498 0.32857 0.34384 0.34601 0.34688 Eigenvalues --- 0.34779 0.34884 0.35038 0.35204 0.35381 Eigenvalues --- 0.35520 0.35562 0.35616 0.35664 0.35714 Eigenvalues --- 0.35803 0.35861 0.35999 0.36036 0.36244 Eigenvalues --- 0.37264 0.40685 0.42248 0.42718 0.42972 Eigenvalues --- 0.43445 0.44662 0.45599 0.46512 0.46830 Eigenvalues --- 0.47080 0.47253 0.47895 0.48155 0.48723 Eigenvalues --- 0.49482 0.49944 0.50541 0.51452 0.52537 Eigenvalues --- 0.53619 0.53910 0.55324 0.56734 0.61943 Eigenvalues --- 0.63583 0.67508 1.30489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.66588239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93477110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 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A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 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0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.782326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759750 2.566661 2 9 0 -3.543446 -1.055015 1.754648 3 9 0 -7.013408 -1.082248 -1.381407 4 8 0 -0.862331 0.244483 -1.287212 5 7 0 -2.099025 2.037830 0.691488 6 7 0 1.536901 -1.035412 0.247049 7 7 0 -1.809547 2.731373 -0.433513 8 7 0 -3.459852 3.749813 0.707990 9 7 0 8.612173 1.017432 -1.643658 10 6 0 -1.548991 -0.227375 -0.153784 11 6 0 -0.892898 -1.582426 0.254264 12 6 0 -1.400885 0.801085 0.990620 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803449 -2.536940 -0.940218 15 6 0 0.470511 -1.411108 0.874465 16 6 0 -3.957856 -0.859282 0.478596 17 6 0 -3.517294 -0.278521 -1.772413 18 6 0 2.641098 -0.992003 1.073309 19 6 0 -5.295856 -1.076201 0.211073 20 6 0 -4.853218 -0.484074 -2.093819 21 6 0 -3.086821 2.660103 1.352028 22 6 0 2.395867 -1.350553 2.367405 23 6 0 -5.720541 -0.879296 -1.091547 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652982 3.745242 -0.378278 26 6 0 5.119434 -0.637619 1.247376 27 6 0 3.985961 -0.089392 -0.805813 28 6 0 6.322549 -0.229842 0.699579 29 6 0 5.185193 0.320015 -1.363232 30 6 0 6.361200 0.252942 -0.611904 31 6 0 7.606800 0.676020 -1.183746 32 1 0 -1.543582 -2.021502 1.015016 33 1 0 -0.341148 1.025303 1.121046 34 1 0 -1.805789 0.414219 1.924124 35 1 0 -0.140025 -2.123279 -1.698992 36 1 0 -1.788611 -2.697626 -1.382202 37 1 0 -0.408847 -3.503375 -0.619126 38 1 0 -1.035537 1.201919 -1.363734 39 1 0 -2.814125 0.022698 -2.538476 40 1 0 -5.978578 -1.386715 0.991353 41 1 0 -5.223748 -0.343237 -3.101749 42 1 0 -3.491590 2.291179 2.283629 43 1 0 3.081603 -1.391267 3.199716 44 1 0 -2.680973 4.504531 -1.146549 45 1 0 5.108593 -1.019330 2.261960 46 1 0 3.068366 -0.041347 -1.378744 47 1 0 7.236032 -0.286040 1.280180 48 1 0 5.216748 0.693638 -2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098630 3.575242 6.179235 2.942916 0.000000 6 N 2.557510 5.299355 8.704128 3.122243 4.781453 7 N 5.972411 4.704379 6.520919 2.794753 1.352932 8 N 7.172576 4.918216 6.351548 4.797425 2.187009 9 N 9.349651 12.790722 15.768202 9.512661 11.010171 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355017 2.390539 3.840854 12 C 3.691032 2.935884 6.377607 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419016 2.909609 14 C 3.909400 4.118979 6.393306 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304785 16 C 5.218957 1.355860 3.584093 3.730771 3.448744 17 C 6.256457 3.611619 3.608557 2.749142 3.667121 18 C 2.536731 6.222281 9.962091 4.401701 5.638656 19 C 6.514867 2.335384 2.342224 4.862634 4.488621 20 C 7.391056 4.105141 2.351971 4.136253 4.658704 21 C 5.970963 3.764666 6.074122 4.212976 1.341372 22 C 1.717605 5.978148 10.132129 5.149390 5.873150 23 C 7.476087 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597606 11.121872 5.186149 6.576431 25 C 7.105464 5.327735 6.582116 4.035828 2.089622 26 C 4.709789 8.687752 12.422321 6.556200 7.718367 27 C 4.970125 8.011264 11.059077 4.883559 6.617706 28 C 6.082373 9.956503 13.524233 7.469593 8.721543 29 C 6.287467 9.370220 12.278948 6.048474 7.760966 30 C 6.764312 10.267099 13.463098 7.255033 8.744144 31 C 8.194885 11.660130 14.726883 8.480749 9.978680 32 H 2.772960 2.341070 6.045167 3.301370 4.109910 33 H 3.318805 3.870902 7.431225 2.584766 2.073611 34 H 3.408564 2.281846 6.347066 3.351358 2.059488 35 H 4.370560 4.965087 6.959023 2.509499 5.183329 36 H 4.781766 3.951891 5.468816 3.085940 5.178908 37 H 3.809007 4.631953 7.075532 3.833853 5.939644 38 H 5.231712 4.594308 6.399428 0.975981 2.460425 39 H 6.470621 4.486010 4.493740 2.329024 3.873602 40 H 6.910533 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760244 5.460955 42 H 5.864606 3.388144 6.100468 4.883940 2.130337 43 H 2.453821 6.789150 11.090150 6.193772 6.699912 44 H 8.045488 6.330036 7.073702 4.634141 3.130760 45 H 4.441693 8.666972 12.657843 7.060154 7.985134 46 H 4.893056 7.386591 10.135367 3.942139 5.942286 47 H 6.784519 10.817282 14.517732 8.512135 9.637957 48 H 7.108816 9.843581 12.398716 6.192871 8.047539 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630818 12.598807 0.000000 10 C 3.215015 2.983342 4.495784 10.344976 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559847 12 C 3.543473 2.433346 3.607524 10.356039 1.545744 13 C 4.661412 3.415422 4.392581 11.794262 1.534859 14 C 3.023480 5.387403 7.021135 10.088723 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502453 4.282520 4.641593 12.885326 2.569405 17 C 5.495088 3.710595 4.731086 12.199181 2.548880 18 C 1.379797 5.995188 7.735623 6.861010 4.432523 19 C 6.832974 5.202640 5.187316 14.186493 3.859096 20 C 6.827683 4.728599 5.264732 13.556324 3.840253 21 C 6.021346 2.196512 1.319623 12.187655 3.601378 22 C 2.309339 6.495596 7.940834 7.767781 4.814544 23 C 7.381509 5.363377 5.456894 14.468209 4.325069 24 C 2.456619 6.692316 8.566939 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659582 4.129271 26 C 3.740780 7.885828 9.651148 4.826643 6.826379 27 C 2.828669 6.456255 8.513003 4.829998 5.574933 28 C 4.874029 8.728327 10.560924 3.505542 7.917663 29 C 4.211915 7.456904 9.528393 3.508449 6.863792 30 C 5.066707 8.540231 10.508249 2.591493 7.937991 31 C 6.466827 9.667208 11.640346 1.157089 9.257724 32 H 3.324383 4.975821 6.088878 10.928999 2.141265 33 H 2.921897 2.735603 4.161717 9.370464 2.157146 34 H 4.010933 3.305702 3.916771 11.028456 2.189815 35 H 2.789733 5.287380 7.162962 9.298822 2.822641 36 H 4.059119 5.511305 6.980789 11.047457 2.769217 37 H 3.259914 6.392848 7.979888 10.142295 3.499807 38 H 3.770638 1.950291 4.081802 9.653533 1.941776 39 H 5.273535 3.574489 4.984766 11.504367 2.711061 40 H 7.560411 6.030730 5.727844 15.020426 4.719814 41 H 7.576274 5.313142 5.863318 13.978918 4.712511 42 H 6.363928 3.225817 2.147385 12.788552 4.007217 43 H 3.351265 7.356620 8.685047 7.736103 5.834639 44 H 7.100954 2.100451 2.148387 11.829714 4.965673 45 H 4.100866 8.318293 9.928635 5.628261 7.126460 46 H 2.444740 5.689945 7.832304 5.650219 4.780703 47 H 5.840292 9.688345 11.446285 3.484483 8.901479 48 H 4.840820 7.570398 9.703646 3.489457 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844197 4.480141 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814056 20 C 4.733287 4.804581 2.435015 4.684622 6.165403 21 C 4.900759 2.535537 3.615901 6.121882 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060804 5.081193 2.790246 5.191192 6.517450 24 C 4.939408 5.530793 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166609 6.682092 8.333412 6.593447 4.727561 27 C 5.211159 5.747888 7.034560 5.380242 4.114444 28 C 7.354623 7.797368 9.430516 7.667561 5.972632 29 C 6.571056 7.010597 8.300526 6.648682 5.498391 30 C 7.532646 7.944715 9.420311 7.695676 6.299093 31 C 8.911415 9.267248 10.721583 9.006371 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142542 5.073632 3.421957 5.642334 6.450194 41 H 5.617355 5.715876 3.420722 5.387355 7.026750 42 H 5.086878 2.874596 3.923982 6.397657 5.602760 43 H 4.950645 5.457033 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353409 6.877755 8.607185 6.892701 4.856998 46 H 4.553379 5.128136 6.179806 4.627229 3.701628 47 H 8.295338 8.709880 10.418296 8.638864 6.870419 48 H 7.031988 7.427469 8.542418 6.982340 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729298 4.310795 6.798869 4.487938 4.987973 22 C 6.646709 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249585 9.165304 25 C 4.861951 4.345264 7.250922 5.529776 5.066679 26 C 9.112484 9.156481 2.509589 10.475904 10.518601 27 C 8.083728 7.567622 2.480818 9.389354 8.941243 28 C 10.302027 10.145719 3.778048 11.659430 11.522391 29 C 9.400980 8.732637 3.759061 10.690194 10.097030 30 C 10.435955 9.960616 4.269542 11.761414 11.335892 31 C 11.783964 11.180480 5.703928 13.095585 12.546956 32 H 2.732622 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888382 4.132012 4.740901 4.163709 5.122267 35 H 4.573337 3.848956 4.086574 5.597081 5.005704 36 H 3.398191 2.998779 5.344250 4.179511 3.846820 37 H 4.559791 4.625170 4.298080 5.519354 5.571655 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660731 4.801614 7.060738 4.346276 5.358929 43 H 7.565810 8.337008 2.207954 8.900173 9.581540 44 H 5.748219 4.895787 7.966436 6.310731 5.522876 45 H 9.241563 9.551485 2.739008 10.604807 10.885632 46 H 7.313449 6.601677 2.664370 8.576635 7.966106 47 H 11.237183 11.178210 4.653450 12.602205 12.552811 48 H 9.734365 8.808974 4.626269 10.970965 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043301 8.835299 0.000000 24 C 7.775669 2.538228 9.791868 0.000000 25 C 2.087989 7.680936 5.595089 7.925378 0.000000 26 C 8.844690 3.029944 11.092071 1.398755 9.069877 27 C 7.889248 3.766727 9.742780 1.398227 7.678722 28 C 9.864772 4.410949 12.192865 2.419302 9.875385 29 C 9.015257 4.948615 10.974844 2.418631 8.610418 30 C 9.945680 5.212614 12.144154 2.795255 9.669861 31 C 11.167823 6.623556 13.418104 4.229659 10.739275 32 H 4.940910 4.218813 4.815520 5.690457 6.035509 33 H 3.203849 3.832669 6.120534 4.605629 3.871772 34 H 2.648081 4.578737 5.108105 5.994944 4.136968 35 H 6.393205 4.854219 5.749664 4.886784 6.519109 36 H 6.153586 5.777890 4.341759 6.391555 6.577655 37 H 7.003247 4.628222 5.943321 5.360817 7.591878 38 H 3.702625 5.675478 5.133693 5.598718 3.171079 39 H 4.708109 7.286803 3.369636 7.427933 4.306943 40 H 4.986891 8.486822 2.159289 9.959134 6.266774 41 H 5.781232 9.433179 2.138943 9.846517 5.544529 42 H 1.080659 6.923249 5.139256 8.155118 3.146952 43 H 7.607694 1.079181 9.805855 2.942459 8.489477 44 H 3.132014 8.509065 6.182847 8.500623 1.080530 45 H 9.029452 2.734905 11.337361 2.159061 9.482302 46 H 7.255431 4.024911 8.833433 2.140989 6.933471 47 H 10.735279 5.073701 13.185212 3.402323 10.807142 48 H 9.313757 5.888652 11.124708 3.401640 8.674836 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709573 4.866127 6.793959 6.099960 6.965710 34 H 7.037262 6.422658 8.245253 7.725892 8.553195 35 H 6.208879 4.685961 7.148644 5.868592 7.006719 36 H 7.673291 6.362451 8.730103 7.598715 8.701645 37 H 6.500637 5.568166 7.600441 6.816546 7.742319 38 H 6.934369 5.214806 7.774872 6.282933 7.495167 39 H 8.815330 7.018251 9.696783 8.090654 9.378234 40 H 11.126210 10.208079 12.358852 11.536324 12.551056 41 H 11.224214 9.494972 12.156477 10.573949 11.864475 42 H 9.154311 8.433595 10.255832 9.616218 10.469765 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644633 8.103594 10.338564 8.912559 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282750 3.277210 0.000000 34 H 9.915857 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540447 1.774279 37 H 9.057413 2.480725 4.851980 4.875153 1.772862 38 H 8.660194 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291892 4.529120 4.591822 3.529980 40 H 13.912168 4.480257 6.133128 4.639568 6.470639 41 H 13.013093 5.771305 6.598840 6.124997 5.566014 42 H 11.739066 4.899319 3.588778 2.548362 6.825078 43 H 6.630672 5.153877 4.677168 5.364095 5.908644 44 H 10.977120 6.968151 4.766739 5.188991 7.119655 45 H 4.581281 6.841830 5.931431 7.069502 6.667521 46 H 4.598915 5.560680 4.360215 5.905409 3.838070 47 H 2.670947 8.953422 7.691463 9.091729 8.164382 48 H 2.672875 8.037525 6.577174 8.241459 6.090496 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128707 4.680006 2.435971 0.000000 40 H 4.990798 6.172179 6.056493 4.945695 0.000000 41 H 4.505569 6.271616 4.790544 2.501493 4.290932 42 H 6.420796 7.176778 4.530115 5.371933 4.624066 43 H 6.813188 5.588184 6.670872 8.347799 9.325436 44 H 7.261054 8.340702 3.696198 4.694894 7.081780 45 H 7.979224 6.701737 7.471943 9.321988 11.165785 46 H 5.535888 4.965246 4.288119 5.996064 9.448522 47 H 9.713301 8.508983 8.810401 10.755608 13.263514 48 H 7.846770 7.236281 6.354739 8.060404 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240418 0.000000 43 H 10.477867 7.589894 0.000000 44 H 5.812863 4.161989 9.319750 0.000000 45 H 11.661207 9.215372 2.264157 10.139443 0.000000 46 H 8.474612 7.866808 4.773337 7.333064 4.286455 47 H 13.207978 11.078395 4.708017 11.277658 2.455118 48 H 10.516636 10.006945 6.327842 8.855444 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991365108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3449 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000892 -0.000000640 2 9 0.000000139 -0.000000857 -0.000000241 3 9 -0.000000031 0.000000204 -0.000000075 4 8 -0.000000030 0.000000568 0.000000228 5 7 0.000000142 -0.000000340 0.000000718 6 7 0.000000253 0.000000065 -0.000000538 7 7 -0.000000381 0.000000008 0.000001273 8 7 -0.000000296 -0.000000343 0.000001546 9 7 0.000000047 0.000001100 -0.000000025 10 6 -0.000000081 0.000000067 -0.000000050 11 6 0.000000047 -0.000000129 -0.000000605 12 6 -0.000000017 -0.000000407 0.000000435 13 6 -0.000000103 0.000000002 0.000000057 14 6 0.000000037 0.000000331 -0.000000911 15 6 -0.000000112 -0.000000460 -0.000000425 16 6 0.000000168 -0.000000338 -0.000000252 17 6 -0.000000003 0.000000508 0.000000168 18 6 0.000000251 -0.000000342 -0.000000239 19 6 0.000000101 -0.000000338 -0.000000077 20 6 0.000000026 0.000000606 0.000000016 21 6 -0.000000025 -0.000000746 0.000001289 22 6 0.000000133 -0.000000777 -0.000000766 23 6 -0.000000139 0.000000119 -0.000000050 24 6 -0.000000082 -0.000000023 -0.000000452 25 6 0.000000062 -0.000000015 0.000001610 26 6 0.000000041 -0.000000273 -0.000000459 27 6 0.000000031 0.000000500 -0.000000090 28 6 0.000000157 0.000000077 -0.000000551 29 6 -0.000000006 0.000000793 0.000000032 30 6 0.000000061 0.000000550 -0.000000160 31 6 -0.000000507 0.000000655 0.000000153 32 1 0.000000111 -0.000000477 -0.000000672 33 1 -0.000000037 -0.000000471 0.000000442 34 1 0.000000093 -0.000000835 0.000000270 35 1 0.000000031 0.000000656 -0.000000789 36 1 0.000000067 0.000000451 -0.000000925 37 1 0.000000150 0.000000190 -0.000001293 38 1 -0.000000106 0.000000385 0.000000580 39 1 -0.000000165 0.000000827 0.000000193 40 1 0.000000078 -0.000000670 -0.000000233 41 1 -0.000000145 0.000000952 0.000000124 42 1 -0.000000040 -0.000001094 0.000001156 43 1 0.000000152 -0.000001098 -0.000000695 44 1 -0.000000282 0.000000320 0.000001908 45 1 0.000000149 -0.000000703 -0.000000599 46 1 -0.000000068 0.000000720 -0.000000090 47 1 0.000000023 -0.000000216 -0.000000431 48 1 -0.000000157 0.000001189 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000077 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 42 74 76 119 123 DE= -1.36D-12 DEPred=-7.78D-12 R= 1.75D-01 Trust test= 1.75D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00320 0.00330 0.00446 0.00636 Eigenvalues --- 0.00927 0.01035 0.01217 0.01547 0.01734 Eigenvalues --- 0.01858 0.01963 0.02026 0.02102 0.02126 Eigenvalues --- 0.02173 0.02192 0.02200 0.02215 0.02232 Eigenvalues --- 0.02236 0.02238 0.02266 0.02273 0.02303 Eigenvalues --- 0.02305 0.02317 0.02368 0.02452 0.02521 Eigenvalues --- 0.02569 0.02950 0.03165 0.03938 0.04946 Eigenvalues --- 0.05028 0.05177 0.05493 0.05608 0.05688 Eigenvalues --- 0.05852 0.06217 0.06571 0.06711 0.07358 Eigenvalues --- 0.08401 0.08608 0.08759 0.09447 0.12320 Eigenvalues --- 0.14206 0.15086 0.15508 0.15979 0.15989 Eigenvalues --- 0.16002 0.16004 0.16011 0.16022 0.16026 Eigenvalues --- 0.16046 0.16116 0.16167 0.16962 0.17138 Eigenvalues --- 0.18050 0.19452 0.20720 0.21977 0.22203 Eigenvalues --- 0.22901 0.23061 0.23252 0.24148 0.24215 Eigenvalues --- 0.24460 0.24718 0.24902 0.25062 0.25318 Eigenvalues --- 0.25702 0.25947 0.26326 0.27051 0.27777 Eigenvalues --- 0.28463 0.28867 0.29577 0.30751 0.31861 Eigenvalues --- 0.32481 0.32944 0.34367 0.34594 0.34690 Eigenvalues --- 0.34777 0.34888 0.35030 0.35189 0.35361 Eigenvalues --- 0.35518 0.35565 0.35626 0.35662 0.35708 Eigenvalues --- 0.35792 0.35869 0.35998 0.36036 0.36238 Eigenvalues --- 0.37212 0.40863 0.42147 0.42882 0.42968 Eigenvalues --- 0.43451 0.44654 0.45579 0.46501 0.46781 Eigenvalues --- 0.47099 0.47234 0.47902 0.48159 0.48702 Eigenvalues --- 0.49389 0.49960 0.50268 0.51457 0.52595 Eigenvalues --- 0.53769 0.53920 0.55266 0.56734 0.61898 Eigenvalues --- 0.63762 0.67766 1.30837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.14171185D-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: 0.24718 0.75282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 0.00000 1.87618 A24 1.89474 0.00000 -0.00000 0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A55 2.14357 0.00000 -0.00000 0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 0.00000 2.21025 A57 1.92387 0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 -0.00000 2.12964 A63 2.12404 0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 0.00000 2.10084 A77 2.09108 0.00000 -0.00000 0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 0.00000 -0.00000 0.00000 -0.00479 D4 3.13124 0.00000 -0.00000 -0.00000 -0.00000 3.13124 D5 -2.79978 -0.00000 -0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 0.00000 -0.00000 -0.00000 -0.00000 -0.71853 D7 1.40387 0.00000 -0.00000 -0.00000 -0.00000 1.40387 D8 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D10 -0.99011 0.00000 0.00000 0.00000 0.00000 -0.99011 D11 1.09651 -0.00000 -0.00000 0.00000 0.00000 1.09651 D12 -3.12425 0.00000 -0.00000 0.00000 0.00000 -3.12425 D13 2.11075 0.00000 -0.00000 0.00000 0.00000 2.11075 D14 -2.08582 -0.00000 -0.00000 0.00000 -0.00000 -2.08582 D15 -0.02340 0.00000 -0.00000 0.00000 -0.00000 -0.02340 D16 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D17 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 -0.00000 0.00000 -3.11066 D19 0.03582 0.00000 0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 0.00000 0.00000 -0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 -0.00000 0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 -0.00000 -0.00000 0.00000 -0.00000 0.00339 D25 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 -0.00000 0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 -0.00000 0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 -0.00000 0.00000 -0.00000 -2.96776 D33 -2.96654 0.00000 -0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 -0.00000 0.00000 -0.00000 -0.80295 D35 1.24612 0.00000 -0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 -0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 -0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 0.00000 -0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 -0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 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D79 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 -0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D83 3.13223 -0.00000 -0.00000 0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 -0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 -0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D89 -3.02259 0.00000 0.00003 0.00000 0.00003 -3.02256 D90 0.11996 0.00000 0.00003 0.00000 0.00003 0.11999 D91 0.12570 0.00000 0.00003 0.00000 0.00003 0.12573 D92 -3.01494 0.00000 0.00003 0.00000 0.00003 -3.01490 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D97 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 -0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 -0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 -0.00000 0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.208030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759744 2.566666 2 9 0 -3.543446 -1.055010 1.754651 3 9 0 -7.013407 -1.082255 -1.381406 4 8 0 -0.862330 0.244479 -1.287212 5 7 0 -2.099024 2.037832 0.691481 6 7 0 1.536900 -1.035412 0.247052 7 7 0 -1.809546 2.731371 -0.433522 8 7 0 -3.459850 3.749816 0.707977 9 7 0 8.612170 1.017438 -1.643656 10 6 0 -1.548991 -0.227376 -0.153784 11 6 0 -0.892899 -1.582426 0.254269 12 6 0 -1.400884 0.801087 0.990617 13 6 0 -3.031319 -0.457728 -0.478489 14 6 0 -0.803450 -2.536943 -0.940210 15 6 0 0.470511 -1.411107 0.874469 16 6 0 -3.957856 -0.859281 0.478598 17 6 0 -3.517293 -0.278527 -1.772413 18 6 0 2.641098 -0.992002 1.073311 19 6 0 -5.295856 -1.076201 0.211074 20 6 0 -4.853217 -0.484082 -2.093819 21 6 0 -3.086820 2.660108 1.352020 22 6 0 2.395867 -1.350548 2.367408 23 6 0 -5.720540 -0.879301 -1.091546 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745241 -0.378289 26 6 0 5.119439 -0.637651 1.247365 27 6 0 3.985954 -0.089360 -0.805800 28 6 0 6.322554 -0.229873 0.699568 29 6 0 5.185186 0.320049 -1.363219 30 6 0 6.361198 0.252945 -0.611903 31 6 0 7.606798 0.676024 -1.183745 32 1 0 -1.543583 -2.021499 1.015022 33 1 0 -0.341148 1.025305 1.121043 34 1 0 -1.805788 0.414225 1.924122 35 1 0 -0.140026 -2.123284 -1.698986 36 1 0 -1.788612 -2.697630 -1.382194 37 1 0 -0.408847 -3.503378 -0.619116 38 1 0 -1.035537 1.201915 -1.363738 39 1 0 -2.814124 0.022689 -2.538477 40 1 0 -5.978578 -1.386713 0.991355 41 1 0 -5.223747 -0.343248 -3.101750 42 1 0 -3.491589 2.291186 2.283621 43 1 0 3.081604 -1.391258 3.199719 44 1 0 -2.680971 4.504528 -1.146563 45 1 0 5.108602 -1.019391 2.261938 46 1 0 3.068355 -0.041292 -1.378722 47 1 0 7.236041 -0.286095 1.280159 48 1 0 5.216736 0.693698 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098630 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122242 4.781453 7 N 5.972411 4.704380 6.520920 2.794752 1.352932 8 N 7.172577 4.918217 6.351550 4.797424 2.187009 9 N 9.349650 12.790720 15.768201 9.512658 11.010165 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691032 2.935884 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118979 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222281 9.962091 4.401700 5.638656 19 C 6.514868 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970963 3.764667 6.074124 4.212975 1.341372 22 C 1.717605 5.978149 10.132129 5.149390 5.873151 23 C 7.476088 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597606 11.121871 5.186147 6.576430 25 C 7.105464 5.327736 6.582119 4.035827 2.089622 26 C 4.709789 8.687757 12.422322 6.556203 7.718382 27 C 4.970124 8.011258 11.059074 4.883550 6.617685 28 C 6.082374 9.956506 13.524233 7.469596 8.721555 29 C 6.287466 9.370214 12.278944 6.048466 7.760946 30 C 6.764311 10.267098 13.463097 7.255031 8.744140 31 C 8.194884 11.660128 14.726881 8.480747 9.978675 32 H 2.772961 2.341070 6.045166 3.301370 4.109910 33 H 3.318805 3.870902 7.431225 2.584765 2.073611 34 H 3.408564 2.281847 6.347067 3.351357 2.059488 35 H 4.370560 4.965087 6.959021 2.509499 5.183329 36 H 4.781766 3.951891 5.468814 3.085940 5.178908 37 H 3.809007 4.631953 7.075531 3.833853 5.939644 38 H 5.231713 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760244 5.460956 42 H 5.864607 3.388145 6.100470 4.883939 2.130337 43 H 2.453821 6.789151 11.090150 6.193771 6.699912 44 H 8.045489 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666981 12.657844 7.060161 7.985162 46 H 4.893055 7.386580 10.135361 3.942122 5.942247 47 H 6.784520 10.817288 14.517734 8.512140 9.637978 48 H 7.108815 9.843572 12.398711 6.192859 8.047507 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630811 12.598799 0.000000 10 C 3.215015 2.983341 4.495783 10.344973 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559847 12 C 3.543473 2.433346 3.607524 10.356035 1.545744 13 C 4.661412 3.415422 4.392581 11.794260 1.534859 14 C 3.023479 5.387402 7.021134 10.088724 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282521 4.641594 12.885324 2.569405 17 C 5.495087 3.710595 4.731087 12.199179 2.548880 18 C 1.379797 5.995188 7.735624 6.861010 4.432523 19 C 6.832973 5.202641 5.187318 14.186491 3.859096 20 C 6.827682 4.728600 5.264734 13.556322 3.840253 21 C 6.021346 2.196512 1.319623 12.187649 3.601378 22 C 2.309339 6.495597 7.940835 7.767780 4.814544 23 C 7.381508 5.363378 5.456897 14.468207 4.325069 24 C 2.456619 6.692315 8.566939 5.386746 5.534373 25 C 6.387550 1.319986 1.353158 11.659574 4.129271 26 C 3.740779 7.885844 9.651167 4.826643 6.826384 27 C 2.828670 6.456232 8.512978 4.829998 5.574925 28 C 4.874028 8.728339 10.560939 3.505542 7.917667 29 C 4.211916 7.456882 9.528369 3.508449 6.863785 30 C 5.066707 8.540227 10.508244 2.591493 7.937990 31 C 6.466827 9.667203 11.640340 1.157089 9.257722 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921896 2.735603 4.161717 9.370460 2.157146 34 H 4.010933 3.305702 3.916771 11.028452 2.189815 35 H 2.789733 5.287379 7.162961 9.298824 2.822641 36 H 4.059118 5.511304 6.980789 11.047459 2.769218 37 H 3.259913 6.392847 7.979888 10.142298 3.499807 38 H 3.770637 1.950290 4.081801 9.653529 1.941776 39 H 5.273534 3.574489 4.984767 11.504365 2.711061 40 H 7.560411 6.030731 5.727846 15.020424 4.719814 41 H 7.576273 5.313144 5.863320 13.978916 4.712511 42 H 6.363928 3.225817 2.147385 12.788546 4.007217 43 H 3.351265 7.356620 8.685047 7.736101 5.834639 44 H 7.100953 2.100451 2.148387 11.829705 4.965672 45 H 4.100863 8.318323 9.928671 5.628261 7.126468 46 H 2.444744 5.689902 7.832259 5.650219 4.780689 47 H 5.840291 9.688367 11.446313 3.484483 8.901485 48 H 4.840822 7.570362 9.703605 3.489456 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844196 4.480140 17 C 3.563009 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615901 6.121882 5.427471 22 C 3.916007 4.576070 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530793 7.036631 5.330403 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157396 26 C 6.166607 6.682104 8.333415 6.593437 4.727560 27 C 5.211160 5.747872 7.034554 5.380253 4.114445 28 C 7.354621 7.797377 9.430519 7.667554 5.972631 29 C 6.571057 7.010582 8.300520 6.648692 5.498392 30 C 7.532646 7.944712 9.420310 7.695677 6.299093 31 C 8.911415 9.267245 10.721582 9.006372 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233023 3.100830 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750590 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086878 2.874596 3.923982 6.397657 5.602760 43 H 4.950646 5.457033 7.195034 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353405 6.877777 8.607191 6.892683 4.856996 46 H 4.553382 5.128106 6.179795 4.627250 3.701630 47 H 8.295335 8.709896 10.418301 8.638853 6.870418 48 H 7.031991 7.427446 8.542410 6.982356 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310796 6.798869 4.487940 4.987975 22 C 6.646710 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249584 9.165303 25 C 4.861952 4.345265 7.250922 5.529778 5.066681 26 C 9.112487 9.156483 2.509589 10.475906 10.518601 27 C 8.083723 7.567618 2.480818 9.389350 8.941238 28 C 10.302030 10.145721 3.778048 11.659432 11.522391 29 C 9.400975 8.732632 3.759061 10.690190 10.097026 30 C 10.435953 9.960614 4.269541 11.761413 11.335890 31 C 11.783962 11.180478 5.703927 13.095583 12.546954 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600777 5.458343 5.742156 34 H 2.888383 4.132013 4.740902 4.163710 5.122268 35 H 4.573336 3.848955 4.086573 5.597079 5.005702 36 H 3.398190 2.998778 5.344249 4.179510 3.846819 37 H 4.559790 4.625169 4.298079 5.519353 5.571653 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660732 4.801615 7.060738 4.346278 5.358930 43 H 7.565811 8.337008 2.207954 8.900174 9.581539 44 H 5.748220 4.895788 7.966436 6.310732 5.522878 45 H 9.241569 9.551489 2.739008 10.604811 10.885634 46 H 7.313439 6.601669 2.664370 8.576627 7.966099 47 H 11.237187 11.178213 4.653450 12.602209 12.552812 48 H 9.734357 8.808967 4.626268 10.970958 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775668 2.538227 9.791867 0.000000 25 C 2.087989 7.680936 5.595091 7.925376 0.000000 26 C 8.844708 3.029945 11.092072 1.398755 9.069895 27 C 7.889226 3.766726 9.742776 1.398227 7.678696 28 C 9.864786 4.410949 12.192866 2.419302 9.875400 29 C 9.015236 4.948613 10.974840 2.418631 8.610393 30 C 9.945676 5.212613 12.144153 2.795255 9.669856 31 C 11.167817 6.623555 13.418103 4.229659 10.739268 32 H 4.940910 4.218814 4.815519 5.690457 6.035509 33 H 3.203849 3.832670 6.120534 4.605628 3.871772 34 H 2.648081 4.578738 5.108106 5.994944 4.136968 35 H 6.393205 4.854219 5.749663 4.886783 6.519108 36 H 6.153586 5.777890 4.341758 6.391554 6.577655 37 H 7.003247 4.628221 5.943320 5.360816 7.591877 38 H 3.702624 5.675478 5.133693 5.598717 3.171079 39 H 4.708110 7.286803 3.369636 7.427932 4.306944 40 H 4.986893 8.486823 2.159289 9.959134 6.266776 41 H 5.781234 9.433179 2.138943 9.846516 5.544531 42 H 1.080659 6.923250 5.139257 8.155117 3.146953 43 H 7.607694 1.079181 9.805855 2.942459 8.489477 44 H 3.132014 8.509066 6.182849 8.500622 1.080530 45 H 9.029485 2.734908 11.337364 2.159061 9.482335 46 H 7.255390 4.024908 8.833426 2.140989 6.933424 47 H 10.735303 5.073702 13.185215 3.402323 10.807167 48 H 9.313721 5.888650 11.124703 3.401640 8.674795 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511006 8.384840 33 H 5.709588 4.866108 6.793970 6.099943 6.965707 34 H 7.037274 6.422644 8.245262 7.725879 8.553193 35 H 6.208870 4.685972 7.148637 5.868603 7.006720 36 H 7.673283 6.362461 8.730096 7.598724 8.701646 37 H 6.500622 5.568181 7.600429 6.816560 7.742320 38 H 6.934377 5.214792 7.774879 6.282920 7.495164 39 H 8.815332 7.018246 9.696783 8.090650 9.378232 40 H 11.126213 10.208074 12.358854 11.536320 12.551055 41 H 11.224214 9.494969 12.156477 10.573946 11.864474 42 H 9.154328 8.433574 10.255846 9.616197 10.469761 43 H 2.921025 4.307780 4.254801 5.307922 5.290331 44 H 9.644651 8.103568 10.338579 8.912532 10.006130 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277210 0.000000 34 H 9.915854 2.613038 1.778631 0.000000 35 H 8.253174 3.057151 4.231622 4.726588 0.000000 36 H 9.984721 2.502766 4.713979 4.540448 1.774279 37 H 9.057415 2.480725 4.851979 4.875153 1.772862 38 H 8.660191 4.038193 2.586020 3.467530 3.459953 39 H 10.528901 4.291892 4.529121 4.591822 3.529979 40 H 13.912166 4.480256 6.133129 4.639569 6.470638 41 H 13.013091 5.771304 6.598840 6.124998 5.566012 42 H 11.739061 4.899319 3.588778 2.548361 6.825077 43 H 6.630670 5.153878 4.677168 5.364095 5.908644 44 H 10.977113 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841826 5.931458 7.069524 6.667503 46 H 4.598915 5.560684 4.360179 5.905384 3.838095 47 H 2.670947 8.953420 7.691481 9.091745 8.164370 48 H 2.672875 8.037528 6.577147 8.241438 6.090514 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680005 2.435971 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790544 2.501493 4.290932 42 H 6.420796 7.176779 4.530114 5.371933 4.624068 43 H 6.813188 5.588184 6.670871 8.347799 9.325437 44 H 7.261055 8.340701 3.696197 4.694894 7.081781 45 H 7.979207 6.701710 7.471959 9.321990 11.165790 46 H 5.535908 4.965277 4.288090 5.996056 9.448514 47 H 9.713289 8.508964 8.810412 10.755610 13.263518 48 H 7.846786 7.236305 6.354717 8.060397 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477866 7.589894 0.000000 44 H 5.812865 4.161989 9.319749 0.000000 45 H 11.661207 9.215404 2.264165 10.139478 0.000000 46 H 8.474607 7.866771 4.773333 7.333016 4.286455 47 H 13.207979 11.078419 4.708019 11.277685 2.455119 48 H 10.516631 10.006912 6.327838 8.855399 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992727548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3241 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 -0.000000994 -0.000000686 2 9 0.000000147 -0.000000847 -0.000000225 3 9 -0.000000001 0.000000208 -0.000000068 4 8 -0.000000021 0.000000444 0.000000162 5 7 -0.000000164 -0.000000392 0.000001036 6 7 -0.000000082 -0.000000059 -0.000000403 7 7 -0.000000051 0.000000096 0.000001070 8 7 -0.000000104 -0.000000535 0.000001695 9 7 -0.000000139 0.000001025 0.000000056 10 6 0.000000018 -0.000000035 0.000000008 11 6 0.000000115 -0.000000152 -0.000000498 12 6 0.000000029 -0.000000504 0.000000388 13 6 0.000000025 0.000000051 0.000000035 14 6 0.000000083 0.000000328 -0.000000907 15 6 0.000000233 -0.000000266 -0.000000593 16 6 0.000000003 -0.000000395 -0.000000073 17 6 -0.000000136 0.000000518 0.000000006 18 6 0.000000006 -0.000000294 -0.000000586 19 6 0.000000037 -0.000000329 -0.000000185 20 6 -0.000000109 0.000000571 0.000000093 21 6 -0.000000104 -0.000000585 0.000001181 22 6 0.000000157 -0.000000824 -0.000000494 23 6 0.000000029 0.000000162 -0.000000050 24 6 0.000000096 -0.000000020 -0.000000327 25 6 -0.000000276 0.000000071 0.000001638 26 6 0.000000148 -0.000000228 -0.000000400 27 6 -0.000000049 0.000000490 -0.000000256 28 6 0.000000023 0.000000032 -0.000000348 29 6 -0.000000024 0.000000761 -0.000000072 30 6 -0.000000026 0.000000529 -0.000000155 31 6 -0.000000113 0.000000806 -0.000000029 32 1 0.000000121 -0.000000463 -0.000000681 33 1 0.000000005 -0.000000454 0.000000449 34 1 0.000000058 -0.000000840 0.000000276 35 1 0.000000009 0.000000640 -0.000000773 36 1 0.000000056 0.000000447 -0.000000934 37 1 0.000000123 0.000000226 -0.000001306 38 1 -0.000000130 0.000000499 0.000000566 39 1 -0.000000113 0.000000849 0.000000171 40 1 0.000000114 -0.000000665 -0.000000239 41 1 -0.000000118 0.000000958 0.000000145 42 1 0.000000021 -0.000001043 0.000001039 43 1 0.000000230 -0.000001108 -0.000000610 44 1 -0.000000253 0.000000303 0.000001902 45 1 0.000000135 -0.000000626 -0.000000586 46 1 -0.000000073 0.000000656 -0.000000116 47 1 0.000000055 -0.000000151 -0.000000388 48 1 -0.000000153 0.000001140 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 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 42 74 76 119 124 DE= -8.64D-12 DEPred=-3.21D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00211 0.00302 0.00324 0.00475 0.00615 Eigenvalues --- 0.00897 0.01026 0.01208 0.01552 0.01719 Eigenvalues --- 0.01857 0.01967 0.02032 0.02102 0.02126 Eigenvalues --- 0.02174 0.02196 0.02201 0.02215 0.02232 Eigenvalues --- 0.02236 0.02238 0.02266 0.02273 0.02303 Eigenvalues --- 0.02305 0.02316 0.02369 0.02416 0.02525 Eigenvalues --- 0.02570 0.02949 0.03109 0.03938 0.04954 Eigenvalues --- 0.05096 0.05188 0.05490 0.05606 0.05689 Eigenvalues --- 0.05847 0.06183 0.06588 0.06692 0.07398 Eigenvalues --- 0.07526 0.08378 0.08728 0.09440 0.12439 Eigenvalues --- 0.14213 0.15147 0.15460 0.15981 0.15990 Eigenvalues --- 0.16002 0.16003 0.16012 0.16022 0.16027 Eigenvalues --- 0.16044 0.16118 0.16168 0.16934 0.17142 Eigenvalues --- 0.17995 0.19475 0.20907 0.21975 0.22201 Eigenvalues --- 0.22876 0.23063 0.23220 0.24128 0.24224 Eigenvalues --- 0.24442 0.24754 0.24894 0.25062 0.25330 Eigenvalues --- 0.25688 0.25945 0.26324 0.27053 0.27670 Eigenvalues --- 0.28553 0.28880 0.29583 0.30657 0.31892 Eigenvalues --- 0.32496 0.32884 0.34370 0.34599 0.34688 Eigenvalues --- 0.34780 0.34894 0.35034 0.35209 0.35381 Eigenvalues --- 0.35521 0.35567 0.35620 0.35664 0.35715 Eigenvalues --- 0.35807 0.35878 0.35999 0.36037 0.36246 Eigenvalues --- 0.37277 0.40763 0.42220 0.42771 0.42974 Eigenvalues --- 0.43470 0.44665 0.45635 0.46511 0.46795 Eigenvalues --- 0.47087 0.47249 0.47896 0.48152 0.48697 Eigenvalues --- 0.49502 0.49965 0.50608 0.51456 0.52560 Eigenvalues --- 0.53640 0.54065 0.55333 0.56735 0.61968 Eigenvalues --- 0.63629 0.67567 1.30617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.99266398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71949 0.28051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 0.00000 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3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000005 0.000004 NO Predicted change in Energy=-3.675937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759745 2.566665 2 9 0 -3.543446 -1.055011 1.754649 3 9 0 -7.013408 -1.082253 -1.381406 4 8 0 -0.862330 0.244480 -1.287212 5 7 0 -2.099023 2.037832 0.691483 6 7 0 1.536900 -1.035412 0.247051 7 7 0 -1.809546 2.731371 -0.433519 8 7 0 -3.459849 3.749816 0.707982 9 7 0 8.612170 1.017437 -1.643656 10 6 0 -1.548991 -0.227376 -0.153784 11 6 0 -0.892899 -1.582426 0.254267 12 6 0 -1.400884 0.801086 0.990618 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803450 -2.536943 -0.940212 15 6 0 0.470511 -1.411107 0.874468 16 6 0 -3.957856 -0.859282 0.478597 17 6 0 -3.517293 -0.278525 -1.772414 18 6 0 2.641098 -0.992002 1.073310 19 6 0 -5.295856 -1.076201 0.211074 20 6 0 -4.853218 -0.484080 -2.093819 21 6 0 -3.086819 2.660107 1.352022 22 6 0 2.395867 -1.350549 2.367407 23 6 0 -5.720541 -0.879299 -1.091546 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745242 -0.378286 26 6 0 5.119438 -0.637642 1.247368 27 6 0 3.985956 -0.089369 -0.805804 28 6 0 6.322552 -0.229864 0.699571 29 6 0 5.185188 0.320040 -1.363223 30 6 0 6.361198 0.252944 -0.611903 31 6 0 7.606798 0.676024 -1.183745 32 1 0 -1.543583 -2.021499 1.015020 33 1 0 -0.341147 1.025304 1.121043 34 1 0 -1.805788 0.414223 1.924122 35 1 0 -0.140026 -2.123284 -1.698987 36 1 0 -1.788612 -2.697629 -1.382196 37 1 0 -0.408848 -3.503378 -0.619118 38 1 0 -1.035536 1.201916 -1.363736 39 1 0 -2.814125 0.022692 -2.538477 40 1 0 -5.978577 -1.386714 0.991355 41 1 0 -5.223748 -0.343245 -3.101750 42 1 0 -3.491588 2.291185 2.283624 43 1 0 3.081603 -1.391260 3.199718 44 1 0 -2.680970 4.504529 -1.146559 45 1 0 5.108599 -1.019373 2.261944 46 1 0 3.068358 -0.041308 -1.378728 47 1 0 7.236038 -0.286079 1.280165 48 1 0 5.216739 0.693681 -2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098629 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122241 4.781452 7 N 5.972410 4.704379 6.520920 2.794752 1.352932 8 N 7.172576 4.918218 6.351551 4.797425 2.187009 9 N 9.349650 12.790720 15.768201 9.512658 11.010165 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691031 2.935883 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118977 6.393305 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031550 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222280 9.962091 4.401699 5.638655 19 C 6.514867 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105140 2.351971 4.136255 4.658705 21 C 5.970962 3.764668 6.074125 4.212976 1.341372 22 C 1.717605 5.978148 10.132129 5.149389 5.873150 23 C 7.476087 3.587680 1.340416 4.990329 4.980385 24 C 3.983940 7.597605 11.121871 5.186147 6.576430 25 C 7.105464 5.327736 6.582119 4.035828 2.089622 26 C 4.709789 8.687754 12.422321 6.556201 7.718377 27 C 4.970124 8.011259 11.059074 4.883552 6.617690 28 C 6.082374 9.956504 13.524233 7.469594 8.721551 29 C 6.287467 9.370215 12.278945 6.048467 7.760951 30 C 6.764311 10.267097 13.463097 7.255031 8.744140 31 C 8.194884 11.660127 14.726881 8.480746 9.978675 32 H 2.772961 2.341068 6.045166 3.301370 4.109910 33 H 3.318804 3.870902 7.431225 2.584765 2.073611 34 H 3.408563 2.281846 6.347067 3.351357 2.059488 35 H 4.370560 4.965086 6.959021 2.509499 5.183329 36 H 4.781766 3.951890 5.468814 3.085941 5.178908 37 H 3.809007 4.631951 7.075531 3.833853 5.939644 38 H 5.231712 4.594307 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460956 42 H 5.864606 3.388146 6.100471 4.883940 2.130337 43 H 2.453821 6.789150 11.090150 6.193770 6.699911 44 H 8.045488 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666977 12.657844 7.060158 7.985153 46 H 4.893055 7.386582 10.135363 3.942126 5.942258 47 H 6.784520 10.817285 14.517733 8.512137 9.637971 48 H 7.108815 9.843573 12.398712 6.192861 8.047515 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630812 12.598799 0.000000 10 C 3.215014 2.983341 4.495784 10.344973 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559847 12 C 3.543472 2.433346 3.607524 10.356035 1.545744 13 C 4.661412 3.415422 4.392581 11.794260 1.534859 14 C 3.023480 5.387402 7.021135 10.088724 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282520 4.641595 12.885324 2.569405 17 C 5.495087 3.710595 4.731088 12.199179 2.548880 18 C 1.379797 5.995188 7.735623 6.861010 4.432523 19 C 6.832973 5.202640 5.187319 14.186491 3.859096 20 C 6.827683 4.728600 5.264735 13.556322 3.840253 21 C 6.021345 2.196512 1.319623 12.187649 3.601378 22 C 2.309339 6.495596 7.940833 7.767781 4.814544 23 C 7.381508 5.363378 5.456898 14.468207 4.325069 24 C 2.456619 6.692314 8.566938 5.386745 5.534372 25 C 6.387550 1.319986 1.353158 11.659574 4.129271 26 C 3.740779 7.885838 9.651160 4.826643 6.826382 27 C 2.828670 6.456238 8.512984 4.829998 5.574927 28 C 4.874028 8.728335 10.560933 3.505541 7.917665 29 C 4.211916 7.456887 9.528374 3.508449 6.863787 30 C 5.066707 8.540227 10.508243 2.591493 7.937989 31 C 6.466827 9.667203 11.640340 1.157089 9.257722 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921896 2.735604 4.161717 9.370460 2.157146 34 H 4.010932 3.305702 3.916771 11.028453 2.189815 35 H 2.789733 5.287380 7.162962 9.298824 2.822641 36 H 4.059119 5.511304 6.980790 11.047459 2.769218 37 H 3.259914 6.392847 7.979888 10.142298 3.499807 38 H 3.770637 1.950290 4.081801 9.653529 1.941776 39 H 5.273535 3.574489 4.984767 11.504366 2.711062 40 H 7.560410 6.030731 5.727847 15.020424 4.719814 41 H 7.576274 5.313143 5.863321 13.978916 4.712511 42 H 6.363927 3.225817 2.147385 12.788546 4.007217 43 H 3.351265 7.356619 8.685045 7.736101 5.834639 44 H 7.100953 2.100451 2.148387 11.829706 4.965672 45 H 4.100864 8.318314 9.928659 5.628261 7.126466 46 H 2.444743 5.689914 7.832271 5.650219 4.780693 47 H 5.840291 9.688360 11.446303 3.484483 8.901483 48 H 4.840821 7.570371 9.703616 3.489456 7.181955 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862195 5.814055 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530792 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166608 6.682100 8.333414 6.593440 4.727560 27 C 5.211160 5.747876 7.034555 5.380250 4.114445 28 C 7.354621 7.797374 9.430518 7.667556 5.972631 29 C 6.571057 7.010586 8.300522 6.648689 5.498392 30 C 7.532646 7.944712 9.420310 7.695677 6.299093 31 C 8.911415 9.267245 10.721581 9.006372 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769921 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086878 2.874596 3.923983 6.397657 5.602759 43 H 4.950645 5.457032 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353406 6.877770 8.607189 6.892688 4.856996 46 H 4.553381 5.128114 6.179798 4.627245 3.701629 47 H 8.295336 8.709891 10.418299 8.638856 6.870418 48 H 7.031990 7.427452 8.542412 6.982352 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310797 6.798868 4.487940 4.987976 22 C 6.646709 7.297453 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249584 9.165303 25 C 4.861953 4.345265 7.250922 5.529779 5.066681 26 C 9.112485 9.156482 2.509589 10.475905 10.518601 27 C 8.083724 7.567619 2.480818 9.389351 8.941240 28 C 10.302029 10.145720 3.778048 11.659431 11.522391 29 C 9.400976 8.732634 3.759061 10.690191 10.097027 30 C 10.435953 9.960614 4.269542 11.761413 11.335890 31 C 11.783962 11.180478 5.703927 13.095583 12.546954 32 H 2.732620 3.834486 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888382 4.132012 4.740901 4.163709 5.122268 35 H 4.573336 3.848956 4.086573 5.597079 5.005703 36 H 3.398190 2.998778 5.344250 4.179509 3.846819 37 H 4.559789 4.625170 4.298080 5.519352 5.571654 38 H 4.022770 2.918534 4.926470 5.081355 4.236779 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660733 4.801616 7.060737 4.346279 5.358931 43 H 7.565810 8.337008 2.207954 8.900173 9.581539 44 H 5.748220 4.895788 7.966435 6.310733 5.522878 45 H 9.241567 9.551488 2.739008 10.604810 10.885633 46 H 7.313441 6.601671 2.664370 8.576628 7.966101 47 H 11.237185 11.178212 4.653450 12.602207 12.552812 48 H 9.734359 8.808969 4.626268 10.970960 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775667 2.538228 9.791867 0.000000 25 C 2.087989 7.680935 5.595092 7.925376 0.000000 26 C 8.844701 3.029944 11.092071 1.398755 9.069889 27 C 7.889231 3.766726 9.742777 1.398227 7.678702 28 C 9.864780 4.410949 12.192865 2.419302 9.875394 29 C 9.015240 4.948614 10.974841 2.418631 8.610399 30 C 9.945675 5.212613 12.144153 2.795255 9.669856 31 C 11.167817 6.623555 13.418103 4.229659 10.739269 32 H 4.940909 4.218814 4.815519 5.690457 6.035509 33 H 3.203848 3.832669 6.120534 4.605627 3.871772 34 H 2.648081 4.578737 5.108106 5.994943 4.136968 35 H 6.393205 4.854219 5.749663 4.886783 6.519109 36 H 6.153587 5.777890 4.341758 6.391554 6.577656 37 H 7.003247 4.628221 5.943320 5.360817 7.591878 38 H 3.702624 5.675477 5.133694 5.598716 3.171079 39 H 4.708111 7.286803 3.369636 7.427933 4.306944 40 H 4.986894 8.486822 2.159289 9.959133 6.266776 41 H 5.781235 9.433179 2.138943 9.846516 5.544531 42 H 1.080659 6.923248 5.139259 8.155116 3.146952 43 H 7.607692 1.079181 9.805855 2.942459 8.489476 44 H 3.132014 8.509065 6.182849 8.500621 1.080530 45 H 9.029474 2.734907 11.337363 2.159061 9.482324 46 H 7.255401 4.024909 8.833428 2.140989 6.933437 47 H 10.735295 5.073702 13.185214 3.402323 10.807159 48 H 9.313730 5.888651 11.124704 3.401640 8.674805 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709583 4.866113 6.793966 6.099947 6.965707 34 H 7.037270 6.422647 8.245259 7.725882 8.553193 35 H 6.208873 4.685969 7.148639 5.868600 7.006720 36 H 7.673285 6.362459 8.730098 7.598722 8.701646 37 H 6.500627 5.568178 7.600433 6.816557 7.742321 38 H 6.934374 5.214795 7.774876 6.282922 7.495164 39 H 8.815332 7.018248 9.696783 8.090651 9.378233 40 H 11.126212 10.208075 12.358852 11.536320 12.551055 41 H 11.224214 9.494970 12.156477 10.573947 11.864474 42 H 9.154322 8.433579 10.255840 9.616202 10.469761 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644645 8.103574 10.338573 8.912538 10.006130 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277209 0.000000 34 H 9.915854 2.613037 1.778631 0.000000 35 H 8.253174 3.057151 4.231622 4.726587 0.000000 36 H 9.984721 2.502766 4.713978 4.540447 1.774279 37 H 9.057415 2.480725 4.851979 4.875152 1.772862 38 H 8.660190 4.038193 2.586020 3.467530 3.459954 39 H 10.528901 4.291892 4.529121 4.591822 3.529980 40 H 13.912166 4.480255 6.133128 4.639568 6.470638 41 H 13.013091 5.771304 6.598840 6.124998 5.566013 42 H 11.739061 4.899319 3.588777 2.548361 6.825078 43 H 6.630671 5.153877 4.677167 5.364094 5.908644 44 H 10.977113 6.968151 4.766739 5.188992 7.119655 45 H 4.581281 6.841828 5.931450 7.069517 6.667508 46 H 4.598915 5.560683 4.360189 5.905390 3.838088 47 H 2.670946 8.953420 7.691475 9.091740 8.164373 48 H 2.672875 8.037527 6.577154 8.241443 6.090509 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990796 6.172177 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790546 2.501493 4.290932 42 H 6.420797 7.176778 4.530114 5.371934 4.624069 43 H 6.813188 5.588184 6.670870 8.347799 9.325436 44 H 7.261055 8.340702 3.696197 4.694894 7.081782 45 H 7.979212 6.701718 7.471953 9.321990 11.165788 46 H 5.535903 4.965269 4.288097 5.996058 9.448516 47 H 9.713293 8.508970 8.810408 10.755610 13.263517 48 H 7.846782 7.236299 6.354722 8.060399 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477866 7.589892 0.000000 44 H 5.812865 4.161989 9.319748 0.000000 45 H 11.661207 9.215393 2.264163 10.139467 0.000000 46 H 8.474608 7.866780 4.773334 7.333029 4.286455 47 H 13.207979 11.078410 4.708019 11.277676 2.455119 48 H 10.516633 10.006920 6.327839 8.855411 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992897603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3211 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2416 771. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000000979 -0.000000697 2 9 0.000000120 -0.000000839 -0.000000206 3 9 0.000000026 0.000000211 -0.000000062 4 8 -0.000000094 0.000000382 0.000000153 5 7 -0.000000193 -0.000000420 0.000001184 6 7 -0.000000205 -0.000000131 -0.000000333 7 7 0.000000012 0.000000103 0.000000969 8 7 -0.000000019 -0.000000654 0.000001687 9 7 -0.000000136 0.000001033 0.000000054 10 6 0.000000087 -0.000000059 0.000000041 11 6 0.000000150 -0.000000185 -0.000000472 12 6 0.000000043 -0.000000528 0.000000403 13 6 0.000000088 0.000000075 0.000000020 14 6 0.000000089 0.000000346 -0.000000890 15 6 0.000000320 -0.000000220 -0.000000687 16 6 -0.000000040 -0.000000416 -0.000000021 17 6 -0.000000162 0.000000523 -0.000000037 18 6 -0.000000047 -0.000000274 -0.000000693 19 6 0.000000012 -0.000000317 -0.000000229 20 6 -0.000000133 0.000000555 0.000000113 21 6 -0.000000187 -0.000000477 0.000001142 22 6 0.000000177 -0.000000852 -0.000000410 23 6 0.000000050 0.000000160 -0.000000035 24 6 0.000000135 -0.000000021 -0.000000303 25 6 -0.000000377 0.000000162 0.000001685 26 6 0.000000238 -0.000000291 -0.000000420 27 6 -0.000000044 0.000000595 -0.000000297 28 6 0.000000033 0.000000028 -0.000000510 29 6 0.000000087 0.000000820 0.000000015 30 6 -0.000000008 0.000000535 -0.000000143 31 6 -0.000000242 0.000000755 0.000000027 32 1 0.000000125 -0.000000464 -0.000000694 33 1 0.000000013 -0.000000442 0.000000443 34 1 0.000000053 -0.000000820 0.000000278 35 1 0.000000008 0.000000639 -0.000000775 36 1 0.000000046 0.000000441 -0.000000940 37 1 0.000000124 0.000000232 -0.000001316 38 1 -0.000000142 0.000000528 0.000000533 39 1 -0.000000081 0.000000862 0.000000156 40 1 0.000000126 -0.000000658 -0.000000242 41 1 -0.000000106 0.000000954 0.000000151 42 1 0.000000039 -0.000001051 0.000001015 43 1 0.000000264 -0.000001104 -0.000000576 44 1 -0.000000242 0.000000288 0.000001901 45 1 0.000000127 -0.000000698 -0.000000588 46 1 -0.000000108 0.000000700 -0.000000094 47 1 0.000000036 -0.000000213 -0.000000412 48 1 -0.000000176 0.000001188 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000074 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 42 74 76 119 125 DE= 3.23D-11 DEPred=-3.68D-12 R=-8.78D+00 Trust test=-8.78D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00321 0.00334 0.00450 0.00652 Eigenvalues --- 0.00938 0.01038 0.01216 0.01545 0.01741 Eigenvalues --- 0.01858 0.01963 0.02025 0.02103 0.02126 Eigenvalues --- 0.02173 0.02193 0.02200 0.02215 0.02232 Eigenvalues --- 0.02236 0.02238 0.02266 0.02273 0.02303 Eigenvalues --- 0.02305 0.02318 0.02368 0.02458 0.02520 Eigenvalues --- 0.02568 0.02950 0.03171 0.03943 0.04956 Eigenvalues --- 0.04992 0.05181 0.05492 0.05608 0.05688 Eigenvalues --- 0.05854 0.06230 0.06561 0.06734 0.07412 Eigenvalues --- 0.08420 0.08686 0.09012 0.09458 0.12299 Eigenvalues --- 0.14201 0.15066 0.15508 0.15981 0.15990 Eigenvalues --- 0.16002 0.16003 0.16011 0.16025 0.16027 Eigenvalues --- 0.16052 0.16123 0.16183 0.16971 0.17243 Eigenvalues --- 0.17979 0.19443 0.20697 0.21971 0.22214 Eigenvalues --- 0.22879 0.23059 0.23257 0.24153 0.24236 Eigenvalues --- 0.24457 0.24722 0.24909 0.25083 0.25322 Eigenvalues --- 0.25690 0.25947 0.26327 0.27033 0.27858 Eigenvalues --- 0.28537 0.28878 0.29573 0.30776 0.31875 Eigenvalues --- 0.32488 0.32910 0.34360 0.34589 0.34691 Eigenvalues --- 0.34780 0.34890 0.35033 0.35177 0.35367 Eigenvalues --- 0.35518 0.35571 0.35622 0.35660 0.35710 Eigenvalues --- 0.35796 0.35871 0.35999 0.36063 0.36249 Eigenvalues --- 0.37269 0.40893 0.42107 0.42831 0.42984 Eigenvalues --- 0.43520 0.44658 0.45582 0.46512 0.46851 Eigenvalues --- 0.47082 0.47248 0.47910 0.48150 0.48786 Eigenvalues --- 0.49524 0.49934 0.50541 0.51498 0.52577 Eigenvalues --- 0.53656 0.53962 0.55359 0.56733 0.61984 Eigenvalues --- 0.63533 0.67615 1.30771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.18276224D-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: 0.28629 0.71371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.011460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759745 2.566666 2 9 0 -3.543446 -1.055008 1.754650 3 9 0 -7.013407 -1.082253 -1.381406 4 8 0 -0.862329 0.244479 -1.287212 5 7 0 -2.099023 2.037832 0.691482 6 7 0 1.536900 -1.035413 0.247052 7 7 0 -1.809546 2.731371 -0.433521 8 7 0 -3.459851 3.749815 0.707979 9 7 0 8.612169 1.017439 -1.643656 10 6 0 -1.548991 -0.227376 -0.153784 11 6 0 -0.892899 -1.582426 0.254269 12 6 0 -1.400884 0.801087 0.990617 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803451 -2.536944 -0.940210 15 6 0 0.470511 -1.411107 0.874469 16 6 0 -3.957856 -0.859280 0.478598 17 6 0 -3.517292 -0.278527 -1.772414 18 6 0 2.641098 -0.992003 1.073311 19 6 0 -5.295856 -1.076199 0.211074 20 6 0 -4.853217 -0.484081 -2.093820 21 6 0 -3.086819 2.660107 1.352020 22 6 0 2.395868 -1.350549 2.367408 23 6 0 -5.720540 -0.879299 -1.091547 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745241 -0.378288 26 6 0 5.119439 -0.637649 1.247365 27 6 0 3.985954 -0.089362 -0.805801 28 6 0 6.322554 -0.229870 0.699568 29 6 0 5.185186 0.320047 -1.363220 30 6 0 6.361198 0.252945 -0.611903 31 6 0 7.606797 0.676025 -1.183745 32 1 0 -1.543583 -2.021499 1.015022 33 1 0 -0.341147 1.025305 1.121043 34 1 0 -1.805788 0.414224 1.924122 35 1 0 -0.140027 -2.123286 -1.698985 36 1 0 -1.788613 -2.697631 -1.382193 37 1 0 -0.408849 -3.503379 -0.619115 38 1 0 -1.035536 1.201914 -1.363737 39 1 0 -2.814123 0.022689 -2.538477 40 1 0 -5.978578 -1.386711 0.991355 41 1 0 -5.223746 -0.343247 -3.101751 42 1 0 -3.491588 2.291185 2.283622 43 1 0 3.081604 -1.391259 3.199719 44 1 0 -2.680971 4.504528 -1.146562 45 1 0 5.108602 -1.019386 2.261939 46 1 0 3.068356 -0.041296 -1.378724 47 1 0 7.236040 -0.286091 1.280160 48 1 0 5.216736 0.693694 -2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098630 3.575241 6.179236 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122241 4.781452 7 N 5.972411 4.704378 6.520919 2.794752 1.352932 8 N 7.172577 4.918215 6.351549 4.797425 2.187009 9 N 9.349650 12.790720 15.768200 9.512657 11.010164 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691032 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118978 6.393304 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031549 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611619 3.608557 2.749143 3.667122 18 C 2.536731 6.222281 9.962090 4.401699 5.638656 19 C 6.514868 2.335384 2.342223 4.862634 4.488622 20 C 7.391056 4.105141 2.351971 4.136254 4.658705 21 C 5.970963 3.764665 6.074123 4.212976 1.341372 22 C 1.717605 5.978149 10.132129 5.149389 5.873151 23 C 7.476088 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597606 11.121870 5.186146 6.576430 25 C 7.105465 5.327734 6.582117 4.035828 2.089622 26 C 4.709789 8.687756 12.422321 6.556202 7.718381 27 C 4.970124 8.011258 11.059073 4.883549 6.617685 28 C 6.082374 9.956506 13.524232 7.469594 8.721553 29 C 6.287467 9.370214 12.278943 6.048465 7.760946 30 C 6.764311 10.267098 13.463096 7.255030 8.744139 31 C 8.194884 11.660128 14.726880 8.480745 9.978674 32 H 2.772961 2.341070 6.045166 3.301370 4.109910 33 H 3.318806 3.870902 7.431225 2.584765 2.073611 34 H 3.408564 2.281846 6.347068 3.351357 2.059488 35 H 4.370560 4.965086 6.959021 2.509499 5.183329 36 H 4.781766 3.951890 5.468814 3.085941 5.178908 37 H 3.809007 4.631953 7.075531 3.833853 5.939644 38 H 5.231712 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873603 40 H 6.910534 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760245 5.460956 42 H 5.864607 3.388143 6.100469 4.883940 2.130337 43 H 2.453821 6.789152 11.090151 6.193771 6.699912 44 H 8.045489 6.330035 7.073703 4.634141 3.130760 45 H 4.441693 8.666980 12.657844 7.060159 7.985160 46 H 4.893055 7.386581 10.135361 3.942122 5.942249 47 H 6.784520 10.817288 14.517733 8.512138 9.637976 48 H 7.108815 9.843572 12.398710 6.192858 8.047508 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630811 12.598798 0.000000 10 C 3.215014 2.983342 4.495783 10.344972 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543472 2.433346 3.607523 10.356034 1.545744 13 C 4.661411 3.415421 4.392580 11.794259 1.534859 14 C 3.023480 5.387403 7.021134 10.088725 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282520 4.641593 12.885324 2.569405 17 C 5.495087 3.710595 4.731087 12.199178 2.548880 18 C 1.379797 5.995188 7.735623 6.861010 4.432523 19 C 6.832973 5.202639 5.187316 14.186491 3.859096 20 C 6.827682 4.728600 5.264733 13.556320 3.840253 21 C 6.021345 2.196512 1.319623 12.187648 3.601378 22 C 2.309339 6.495597 7.940835 7.767780 4.814544 23 C 7.381508 5.363377 5.456895 14.468206 4.325069 24 C 2.456619 6.692315 8.566938 5.386745 5.534372 25 C 6.387550 1.319986 1.353158 11.659573 4.129271 26 C 3.740779 7.885842 9.651165 4.826643 6.826383 27 C 2.828670 6.456233 8.512979 4.829998 5.574925 28 C 4.874028 8.728338 10.560937 3.505541 7.917666 29 C 4.211916 7.456883 9.528370 3.508449 6.863785 30 C 5.066707 8.540226 10.508243 2.591493 7.937989 31 C 6.466827 9.667202 11.640339 1.157089 9.257721 32 H 3.324383 4.975820 6.088877 10.928999 2.141265 33 H 2.921896 2.735603 4.161717 9.370458 2.157146 34 H 4.010932 3.305702 3.916771 11.028451 2.189815 35 H 2.789733 5.287380 7.162961 9.298825 2.822641 36 H 4.059119 5.511305 6.980789 11.047460 2.769218 37 H 3.259914 6.392848 7.979888 10.142299 3.499807 38 H 3.770636 1.950290 4.081802 9.653528 1.941776 39 H 5.273533 3.574489 4.984767 11.504364 2.711061 40 H 7.560410 6.030730 5.727843 15.020423 4.719814 41 H 7.576272 5.313143 5.863320 13.978915 4.712511 42 H 6.363927 3.225817 2.147385 12.788545 4.007216 43 H 3.351265 7.356620 8.685047 7.736101 5.834639 44 H 7.100953 2.100451 2.148387 11.829705 4.965672 45 H 4.100863 8.318320 9.928668 5.628261 7.126467 46 H 2.444743 5.689904 7.832262 5.650219 4.780689 47 H 5.840291 9.688365 11.446310 3.484483 8.901484 48 H 4.840822 7.570363 9.703607 3.489456 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644049 1.393744 3.627389 4.918465 18 C 3.675399 4.422626 5.905069 4.278554 2.219602 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900758 2.535537 3.615901 6.121882 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517449 24 C 4.939407 5.530792 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166608 6.682102 8.333415 6.593438 4.727560 27 C 5.211160 5.747873 7.034554 5.380253 4.114445 28 C 7.354621 7.797376 9.430518 7.667555 5.972631 29 C 6.571057 7.010582 8.300520 6.648692 5.498392 30 C 7.532646 7.944712 9.420309 7.695678 6.299093 31 C 8.911415 9.267244 10.721581 9.006373 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086878 2.874596 3.923981 6.397657 5.602759 43 H 4.950646 5.457033 7.195035 5.791826 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353405 6.877775 8.607190 6.892685 4.856996 46 H 4.553382 5.128108 6.179795 4.627250 3.701629 47 H 8.295335 8.709894 10.418300 8.638854 6.870418 48 H 7.031991 7.427447 8.542409 6.982356 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729297 4.310796 6.798869 4.487938 4.987975 22 C 6.646710 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249584 9.165302 25 C 4.861951 4.345265 7.250922 5.529776 5.066681 26 C 9.112487 9.156482 2.509589 10.475906 10.518601 27 C 8.083723 7.567617 2.480818 9.389349 8.941238 28 C 10.302029 10.145720 3.778048 11.659432 11.522390 29 C 9.400975 8.732632 3.759061 10.690190 10.097026 30 C 10.435953 9.960613 4.269542 11.761413 11.335889 31 C 11.783962 11.180477 5.703927 13.095582 12.546953 32 H 2.732621 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888383 4.132013 4.740901 4.163710 5.122269 35 H 4.573336 3.848954 4.086573 5.597079 5.005701 36 H 3.398190 2.998778 5.344249 4.179509 3.846818 37 H 4.559790 4.625169 4.298080 5.519353 5.571653 38 H 4.022770 2.918533 4.926470 5.081354 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660731 4.801615 7.060737 4.346276 5.358930 43 H 7.565811 8.337008 2.207954 8.900174 9.581540 44 H 5.748218 4.895788 7.966436 6.310730 5.522877 45 H 9.241569 9.551488 2.739008 10.604811 10.885633 46 H 7.313439 6.601669 2.664370 8.576626 7.966099 47 H 11.237187 11.178212 4.653450 12.602208 12.552811 48 H 9.734357 8.808966 4.626269 10.970958 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043303 8.835300 0.000000 24 C 7.775667 2.538228 9.791866 0.000000 25 C 2.087989 7.680937 5.595090 7.925376 0.000000 26 C 8.844706 3.029945 11.092072 1.398755 9.069893 27 C 7.889227 3.766726 9.742776 1.398227 7.678697 28 C 9.864784 4.410949 12.192865 2.419302 9.875398 29 C 9.015236 4.948614 10.974839 2.418631 8.610394 30 C 9.945675 5.212613 12.144152 2.795255 9.669856 31 C 11.167816 6.623555 13.418102 4.229659 10.739268 32 H 4.940909 4.218814 4.815519 5.690457 6.035508 33 H 3.203849 3.832670 6.120534 4.605627 3.871772 34 H 2.648081 4.578737 5.108106 5.994943 4.136968 35 H 6.393205 4.854218 5.749662 4.886784 6.519109 36 H 6.153586 5.777890 4.341758 6.391555 6.577655 37 H 7.003246 4.628221 5.943320 5.360817 7.591878 38 H 3.702625 5.675477 5.133693 5.598716 3.171079 39 H 4.708111 7.286803 3.369636 7.427931 4.306945 40 H 4.986891 8.486823 2.159289 9.959134 6.266773 41 H 5.781234 9.433179 2.138943 9.846515 5.544531 42 H 1.080659 6.923250 5.139257 8.155117 3.146952 43 H 7.607694 1.079182 9.805856 2.942459 8.489477 44 H 3.132014 8.509066 6.182847 8.500621 1.080530 45 H 9.029482 2.734908 11.337363 2.159061 9.482332 46 H 7.255392 4.024909 8.833426 2.140989 6.933427 47 H 10.735301 5.073702 13.185214 3.402322 10.807165 48 H 9.313723 5.888650 11.124702 3.401640 8.674797 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709586 4.866108 6.793968 6.099943 6.965706 34 H 7.037272 6.422644 8.245260 7.725879 8.553192 35 H 6.208871 4.685972 7.148638 5.868603 7.006721 36 H 7.673284 6.362461 8.730097 7.598724 8.701647 37 H 6.500625 5.568182 7.600432 6.816561 7.742322 38 H 6.934375 5.214791 7.774877 6.282919 7.495163 39 H 8.815331 7.018246 9.696782 8.090649 9.378231 40 H 11.126213 10.208074 12.358853 11.536320 12.551055 41 H 11.224213 9.494968 12.156476 10.573945 11.864473 42 H 9.154326 8.433575 10.255843 9.616198 10.469760 43 H 2.921024 4.307781 4.254801 5.307922 5.290331 44 H 9.644650 8.103569 10.338577 8.912533 10.006130 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282744 3.277210 0.000000 34 H 9.915852 2.613037 1.778631 0.000000 35 H 8.253175 3.057151 4.231622 4.726587 0.000000 36 H 9.984721 2.502766 4.713979 4.540447 1.774279 37 H 9.057417 2.480725 4.851979 4.875152 1.772862 38 H 8.660189 4.038193 2.586020 3.467530 3.459954 39 H 10.528900 4.291892 4.529121 4.591823 3.529978 40 H 13.912166 4.480256 6.133129 4.639569 6.470638 41 H 13.013090 5.771304 6.598840 6.124998 5.566012 42 H 11.739060 4.899317 3.588778 2.548361 6.825077 43 H 6.630670 5.153878 4.677168 5.364095 5.908644 44 H 10.977112 6.968151 4.766739 5.188992 7.119655 45 H 4.581281 6.841827 5.931456 7.069522 6.667504 46 H 4.598915 5.560684 4.360181 5.905384 3.838094 47 H 2.670946 8.953420 7.691479 9.091743 8.164371 48 H 2.672875 8.037528 6.577147 8.241438 6.090514 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680005 2.435972 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790545 2.501493 4.290932 42 H 6.420795 7.176778 4.530114 5.371934 4.624066 43 H 6.813188 5.588184 6.670871 8.347798 9.325438 44 H 7.261055 8.340702 3.696198 4.694895 7.081779 45 H 7.979209 6.701712 7.471956 9.321989 11.165790 46 H 5.535907 4.965276 4.288091 5.996055 9.448514 47 H 9.713291 8.508967 8.810410 10.755609 13.263518 48 H 7.846786 7.236305 6.354717 8.060396 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477866 7.589894 0.000000 44 H 5.812864 4.161989 9.319749 0.000000 45 H 11.661207 9.215401 2.264164 10.139475 0.000000 46 H 8.474606 7.866773 4.773334 7.333019 4.286455 47 H 13.207978 11.078416 4.708019 11.277683 2.455119 48 H 10.516630 10.006913 6.327838 8.855402 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993362431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 -0.000000986 -0.000000666 2 9 0.000000119 -0.000000856 -0.000000225 3 9 -0.000000035 0.000000202 -0.000000075 4 8 -0.000000076 0.000000470 0.000000166 5 7 -0.000000043 -0.000000386 0.000000884 6 7 0.000000141 -0.000000009 -0.000000429 7 7 -0.000000182 0.000000080 0.000001224 8 7 -0.000000176 -0.000000365 0.000001646 9 7 -0.000000151 0.000001017 0.000000060 10 6 -0.000000025 0.000000004 0.000000016 11 6 0.000000053 -0.000000146 -0.000000547 12 6 -0.000000005 -0.000000440 0.000000419 13 6 -0.000000017 0.000000026 -0.000000005 14 6 0.000000062 0.000000320 -0.000000906 15 6 0.000000052 -0.000000335 -0.000000518 16 6 0.000000088 -0.000000366 -0.000000146 17 6 -0.000000048 0.000000522 0.000000111 18 6 0.000000136 -0.000000309 -0.000000429 19 6 0.000000067 -0.000000341 -0.000000126 20 6 -0.000000047 0.000000597 0.000000051 21 6 -0.000000030 -0.000000704 0.000001194 22 6 0.000000176 -0.000000778 -0.000000659 23 6 -0.000000028 0.000000148 -0.000000040 24 6 0.000000016 -0.000000020 -0.000000359 25 6 -0.000000165 -0.000000024 0.000001591 26 6 0.000000006 -0.000000239 -0.000000431 27 6 -0.000000052 0.000000444 -0.000000126 28 6 0.000000036 -0.000000000 -0.000000208 29 6 -0.000000203 0.000000739 -0.000000144 30 6 -0.000000096 0.000000506 -0.000000126 31 6 0.000000111 0.000000884 -0.000000132 32 1 0.000000136 -0.000000467 -0.000000684 33 1 -0.000000015 -0.000000459 0.000000450 34 1 0.000000068 -0.000000833 0.000000279 35 1 0.000000026 0.000000651 -0.000000792 36 1 0.000000064 0.000000450 -0.000000928 37 1 0.000000136 0.000000208 -0.000001304 38 1 -0.000000120 0.000000462 0.000000546 39 1 -0.000000127 0.000000851 0.000000177 40 1 0.000000098 -0.000000673 -0.000000230 41 1 -0.000000130 0.000000960 0.000000129 42 1 -0.000000018 -0.000001066 0.000001108 43 1 0.000000183 -0.000001103 -0.000000665 44 1 -0.000000265 0.000000322 0.000001905 45 1 0.000000149 -0.000000622 -0.000000590 46 1 -0.000000042 0.000000659 -0.000000121 47 1 0.000000091 -0.000000147 -0.000000386 48 1 -0.000000126 0.000001154 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000524 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 0.000000036 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 42 74 76 119 126 DE= -1.32D-11 DEPred=-8.01D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00223 0.00296 0.00324 0.00479 0.00618 Eigenvalues --- 0.00903 0.01026 0.01205 0.01553 0.01720 Eigenvalues --- 0.01857 0.01968 0.02032 0.02103 0.02126 Eigenvalues --- 0.02174 0.02196 0.02202 0.02215 0.02233 Eigenvalues --- 0.02236 0.02238 0.02266 0.02273 0.02303 Eigenvalues --- 0.02305 0.02316 0.02369 0.02415 0.02526 Eigenvalues --- 0.02571 0.02952 0.03109 0.03938 0.04955 Eigenvalues --- 0.05088 0.05189 0.05489 0.05606 0.05689 Eigenvalues --- 0.05846 0.06171 0.06585 0.06690 0.07404 Eigenvalues --- 0.07435 0.08380 0.08732 0.09439 0.12444 Eigenvalues --- 0.14210 0.15161 0.15446 0.15982 0.15991 Eigenvalues --- 0.16002 0.16003 0.16012 0.16023 0.16028 Eigenvalues --- 0.16046 0.16120 0.16171 0.16931 0.17159 Eigenvalues --- 0.17975 0.19490 0.20944 0.21973 0.22202 Eigenvalues --- 0.22866 0.23060 0.23217 0.24132 0.24222 Eigenvalues --- 0.24432 0.24754 0.24897 0.25066 0.25333 Eigenvalues --- 0.25680 0.25946 0.26327 0.27051 0.27686 Eigenvalues --- 0.28585 0.28880 0.29584 0.30653 0.31896 Eigenvalues --- 0.32497 0.32867 0.34363 0.34596 0.34687 Eigenvalues --- 0.34781 0.34896 0.35037 0.35209 0.35395 Eigenvalues --- 0.35521 0.35567 0.35619 0.35663 0.35716 Eigenvalues --- 0.35814 0.35872 0.36001 0.36039 0.36259 Eigenvalues --- 0.37295 0.40746 0.42212 0.42739 0.42988 Eigenvalues --- 0.43512 0.44677 0.45631 0.46520 0.46824 Eigenvalues --- 0.47073 0.47254 0.47913 0.48155 0.48729 Eigenvalues --- 0.49532 0.49943 0.50732 0.51457 0.52541 Eigenvalues --- 0.53663 0.54142 0.55361 0.56734 0.61996 Eigenvalues --- 0.63537 0.67526 1.30567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.78785946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67842 0.32158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 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1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 -0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 -0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 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D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 -0.00000 0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 -0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 0.00000 0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 0.00000 -0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 -0.00000 -0.00000 -0.00000 -0.00000 1.14113 D44 -0.96059 0.00000 -0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 -0.00000 -0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 -0.00000 -0.00000 -0.00000 -0.00000 -3.03278 D47 1.14869 0.00000 -0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 -0.00000 -0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 -0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 -0.00000 -0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 -0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 0.00000 -0.00000 -0.00000 -0.00000 -0.97506 D53 2.17369 0.00000 -0.00000 -0.00000 -0.00000 2.17369 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.394405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759744 2.566666 2 9 0 -3.543446 -1.055010 1.754650 3 9 0 -7.013407 -1.082254 -1.381407 4 8 0 -0.862330 0.244479 -1.287212 5 7 0 -2.099024 2.037832 0.691482 6 7 0 1.536900 -1.035412 0.247052 7 7 0 -1.809547 2.731371 -0.433520 8 7 0 -3.459850 3.749816 0.707980 9 7 0 8.612170 1.017437 -1.643657 10 6 0 -1.548991 -0.227376 -0.153784 11 6 0 -0.892899 -1.582426 0.254269 12 6 0 -1.400884 0.801087 0.990618 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803450 -2.536944 -0.940211 15 6 0 0.470511 -1.411107 0.874469 16 6 0 -3.957856 -0.859281 0.478597 17 6 0 -3.517293 -0.278526 -1.772414 18 6 0 2.641098 -0.992002 1.073311 19 6 0 -5.295856 -1.076201 0.211073 20 6 0 -4.853217 -0.484080 -2.093820 21 6 0 -3.086819 2.660107 1.352022 22 6 0 2.395867 -1.350549 2.367408 23 6 0 -5.720540 -0.879300 -1.091547 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745241 -0.378287 26 6 0 5.119439 -0.637646 1.247366 27 6 0 3.985955 -0.089365 -0.805802 28 6 0 6.322553 -0.229868 0.699569 29 6 0 5.185187 0.320044 -1.363221 30 6 0 6.361198 0.252945 -0.611903 31 6 0 7.606798 0.676024 -1.183745 32 1 0 -1.543583 -2.021499 1.015022 33 1 0 -0.341148 1.025305 1.121043 34 1 0 -1.805788 0.414224 1.924123 35 1 0 -0.140027 -2.123285 -1.698986 36 1 0 -1.788612 -2.697630 -1.382194 37 1 0 -0.408848 -3.503378 -0.619116 38 1 0 -1.035537 1.201915 -1.363737 39 1 0 -2.814124 0.022691 -2.538477 40 1 0 -5.978578 -1.386713 0.991354 41 1 0 -5.223746 -0.343246 -3.101751 42 1 0 -3.491588 2.291186 2.283624 43 1 0 3.081604 -1.391258 3.199719 44 1 0 -2.680971 4.504529 -1.146561 45 1 0 5.108601 -1.019382 2.261941 46 1 0 3.068357 -0.041300 -1.378725 47 1 0 7.236040 -0.286087 1.280161 48 1 0 5.216737 0.693689 -2.380222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098630 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122241 4.781453 7 N 5.972411 4.704379 6.520919 2.794752 1.352932 8 N 7.172576 4.918217 6.351551 4.797425 2.187009 9 N 9.349650 12.790721 15.768200 9.512658 11.010166 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691032 2.935884 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118978 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222281 9.962091 4.401699 5.638656 19 C 6.514868 2.335384 2.342223 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970963 3.764667 6.074125 4.212976 1.341372 22 C 1.717605 5.978149 10.132129 5.149389 5.873151 23 C 7.476088 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597606 11.121870 5.186147 6.576430 25 C 7.105464 5.327736 6.582118 4.035828 2.089622 26 C 4.709789 8.687756 12.422322 6.556202 7.718380 27 C 4.970124 8.011259 11.059074 4.883551 6.617688 28 C 6.082374 9.956506 13.524233 7.469595 8.721553 29 C 6.287467 9.370215 12.278944 6.048466 7.760949 30 C 6.764311 10.267098 13.463096 7.255030 8.744140 31 C 8.194884 11.660128 14.726880 8.480746 9.978676 32 H 2.772961 2.341069 6.045166 3.301370 4.109910 33 H 3.318805 3.870902 7.431225 2.584765 2.073611 34 H 3.408564 2.281847 6.347067 3.351357 2.059488 35 H 4.370560 4.965086 6.959020 2.509499 5.183329 36 H 4.781766 3.951890 5.468814 3.085941 5.178908 37 H 3.809007 4.631952 7.075531 3.833853 5.939644 38 H 5.231712 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910534 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460956 42 H 5.864606 3.388146 6.100471 4.883940 2.130337 43 H 2.453821 6.789151 11.090151 6.193771 6.699911 44 H 8.045488 6.330036 7.073704 4.634141 3.130760 45 H 4.441693 8.666980 12.657844 7.060159 7.985158 46 H 4.893055 7.386582 10.135362 3.942124 5.942253 47 H 6.784520 10.817287 14.517733 8.512138 9.637975 48 H 7.108815 9.843573 12.398711 6.192860 8.047512 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630812 12.598800 0.000000 10 C 3.215014 2.983341 4.495784 10.344973 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559847 12 C 3.543472 2.433346 3.607524 10.356035 1.545744 13 C 4.661411 3.415421 4.392581 11.794260 1.534859 14 C 3.023480 5.387402 7.021135 10.088725 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282520 4.641595 12.885325 2.569405 17 C 5.495087 3.710595 4.731088 12.199179 2.548880 18 C 1.379797 5.995188 7.735623 6.861010 4.432523 19 C 6.832973 5.202640 5.187318 14.186491 3.859096 20 C 6.827682 4.728599 5.264735 13.556321 3.840253 21 C 6.021346 2.196512 1.319623 12.187649 3.601378 22 C 2.309339 6.495597 7.940834 7.767780 4.814544 23 C 7.381508 5.363377 5.456897 14.468207 4.325069 24 C 2.456619 6.692315 8.566938 5.386746 5.534372 25 C 6.387550 1.319986 1.353158 11.659575 4.129271 26 C 3.740779 7.885841 9.651163 4.826643 6.826383 27 C 2.828670 6.456236 8.512981 4.829998 5.574926 28 C 4.874028 8.728338 10.560936 3.505541 7.917666 29 C 4.211916 7.456885 9.528372 3.508449 6.863786 30 C 5.066707 8.540228 10.508244 2.591493 7.937989 31 C 6.466827 9.667204 11.640340 1.157089 9.257722 32 H 3.324383 4.975820 6.088877 10.928999 2.141264 33 H 2.921896 2.735604 4.161717 9.370460 2.157146 34 H 4.010932 3.305702 3.916771 11.028453 2.189815 35 H 2.789733 5.287380 7.162962 9.298825 2.822641 36 H 4.059119 5.511305 6.980790 11.047460 2.769218 37 H 3.259914 6.392847 7.979888 10.142298 3.499807 38 H 3.770637 1.950290 4.081802 9.653529 1.941776 39 H 5.273534 3.574488 4.984767 11.504365 2.711061 40 H 7.560410 6.030730 5.727846 15.020424 4.719814 41 H 7.576273 5.313143 5.863321 13.978915 4.712511 42 H 6.363927 3.225817 2.147385 12.788546 4.007217 43 H 3.351265 7.356620 8.685046 7.736101 5.834639 44 H 7.100953 2.100451 2.148387 11.829706 4.965673 45 H 4.100864 8.318319 9.928665 5.628261 7.126467 46 H 2.444743 5.689908 7.832265 5.650219 4.780691 47 H 5.840291 9.688364 11.446308 3.484483 8.901484 48 H 4.840822 7.570367 9.703611 3.489456 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675399 4.422627 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939407 5.530793 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166608 6.682102 8.333415 6.593439 4.727560 27 C 5.211160 5.747875 7.034554 5.380252 4.114445 28 C 7.354621 7.797376 9.430518 7.667555 5.972631 29 C 6.571057 7.010584 8.300521 6.648691 5.498392 30 C 7.532646 7.944713 9.420310 7.695677 6.299093 31 C 8.911415 9.267245 10.721581 9.006372 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086878 2.874596 3.923983 6.397657 5.602759 43 H 4.950646 5.457033 7.195035 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353406 6.877774 8.607190 6.892686 4.856996 46 H 4.553381 5.128110 6.179796 4.627248 3.701629 47 H 8.295336 8.709893 10.418300 8.638855 6.870418 48 H 7.031990 7.427450 8.542410 6.982355 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310797 6.798869 4.487940 4.987976 22 C 6.646710 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249584 9.165302 25 C 4.861952 4.345265 7.250922 5.529778 5.066681 26 C 9.112486 9.156482 2.509589 10.475906 10.518601 27 C 8.083723 7.567618 2.480818 9.389350 8.941238 28 C 10.302029 10.145720 3.778048 11.659432 11.522391 29 C 9.400975 8.732633 3.759061 10.690190 10.097026 30 C 10.435953 9.960614 4.269542 11.761413 11.335889 31 C 11.783962 11.180478 5.703927 13.095583 12.546954 32 H 2.732621 3.834486 4.309851 3.952148 4.793979 33 H 4.128557 4.489985 3.600777 5.458343 5.742156 34 H 2.888383 4.132013 4.740902 4.163710 5.122268 35 H 4.573335 3.848955 4.086573 5.597079 5.005702 36 H 3.398189 2.998778 5.344249 4.179509 3.846819 37 H 4.559790 4.625169 4.298079 5.519353 5.571654 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660733 4.801616 7.060737 4.346279 5.358931 43 H 7.565811 8.337008 2.207954 8.900174 9.581540 44 H 5.748220 4.895788 7.966436 6.310732 5.522877 45 H 9.241569 9.551488 2.739008 10.604811 10.885633 46 H 7.313440 6.601670 2.664370 8.576627 7.966100 47 H 11.237187 11.178212 4.653450 12.602208 12.552812 48 H 9.734358 8.808967 4.626269 10.970959 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043304 8.835300 0.000000 24 C 7.775668 2.538228 9.791867 0.000000 25 C 2.087989 7.680936 5.595091 7.925377 0.000000 26 C 8.844705 3.029945 11.092072 1.398755 9.069892 27 C 7.889229 3.766726 9.742776 1.398227 7.678700 28 C 9.864783 4.410949 12.192865 2.419302 9.875397 29 C 9.015238 4.948614 10.974840 2.418631 8.610397 30 C 9.945676 5.212613 12.144152 2.795255 9.669857 31 C 11.167817 6.623555 13.418102 4.229659 10.739269 32 H 4.940909 4.218814 4.815519 5.690457 6.035509 33 H 3.203848 3.832669 6.120534 4.605628 3.871772 34 H 2.648081 4.578737 5.108106 5.994944 4.136968 35 H 6.393205 4.854219 5.749662 4.886784 6.519109 36 H 6.153587 5.777890 4.341757 6.391555 6.577656 37 H 7.003247 4.628221 5.943320 5.360817 7.591878 38 H 3.702625 5.675478 5.133693 5.598717 3.171079 39 H 4.708111 7.286803 3.369636 7.427932 4.306944 40 H 4.986894 8.486823 2.159289 9.959134 6.266775 41 H 5.781235 9.433179 2.138943 9.846515 5.544531 42 H 1.080659 6.923249 5.139259 8.155117 3.146952 43 H 7.607693 1.079181 9.805856 2.942459 8.489476 44 H 3.132014 8.509065 6.182848 8.500622 1.080530 45 H 9.029480 2.734907 11.337363 2.159061 9.482330 46 H 7.255396 4.024909 8.833426 2.140989 6.933431 47 H 10.735299 5.073702 13.185214 3.402323 10.807163 48 H 9.313726 5.888651 11.124703 3.401640 8.674800 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709585 4.866111 6.793969 6.099945 6.965708 34 H 7.037272 6.422646 8.245261 7.725881 8.553193 35 H 6.208872 4.685971 7.148639 5.868602 7.006721 36 H 7.673284 6.362460 8.730097 7.598723 8.701647 37 H 6.500625 5.568180 7.600432 6.816559 7.742321 38 H 6.934376 5.214793 7.774878 6.282921 7.495164 39 H 8.815331 7.018246 9.696783 8.090650 9.378232 40 H 11.126213 10.208075 12.358853 11.536320 12.551055 41 H 11.224213 9.494969 12.156477 10.573946 11.864473 42 H 9.154325 8.433576 10.255843 9.616199 10.469761 43 H 2.921024 4.307781 4.254801 5.307922 5.290331 44 H 9.644648 8.103572 10.338576 8.912536 10.006131 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277210 0.000000 34 H 9.915854 2.613037 1.778631 0.000000 35 H 8.253174 3.057151 4.231623 4.726587 0.000000 36 H 9.984721 2.502766 4.713979 4.540447 1.774279 37 H 9.057416 2.480725 4.851979 4.875152 1.772862 38 H 8.660191 4.038193 2.586020 3.467530 3.459954 39 H 10.528900 4.291892 4.529121 4.591822 3.529979 40 H 13.912166 4.480256 6.133129 4.639569 6.470637 41 H 13.013090 5.771304 6.598840 6.124998 5.566012 42 H 11.739061 4.899318 3.588777 2.548361 6.825078 43 H 6.630671 5.153878 4.677167 5.364095 5.908644 44 H 10.977114 6.968151 4.766739 5.188992 7.119655 45 H 4.581282 6.841827 5.931454 7.069521 6.667506 46 H 4.598915 5.560683 4.360184 5.905387 3.838092 47 H 2.670947 8.953420 7.691478 9.091742 8.164372 48 H 2.672875 8.037528 6.577150 8.241441 6.090512 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435971 0.000000 40 H 4.990796 6.172177 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790544 2.501493 4.290932 42 H 6.420796 7.176779 4.530114 5.371934 4.624070 43 H 6.813188 5.588184 6.670871 8.347799 9.325437 44 H 7.261055 8.340702 3.696198 4.694894 7.081781 45 H 7.979210 6.701714 7.471956 9.321990 11.165789 46 H 5.535906 4.965274 4.288094 5.996056 9.448515 47 H 9.713291 8.508967 8.810410 10.755609 13.263518 48 H 7.846785 7.236302 6.354719 8.060397 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477866 7.589893 0.000000 44 H 5.812864 4.161989 9.319749 0.000000 45 H 11.661207 9.215399 2.264164 10.139473 0.000000 46 H 8.474607 7.866776 4.773334 7.333023 4.286455 47 H 13.207978 11.078414 4.708019 11.277681 2.455119 48 H 10.516631 10.006916 6.327838 8.855406 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992535309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3243 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000000956 -0.000000673 2 9 0.000000111 -0.000000818 -0.000000212 3 9 -0.000000049 0.000000214 -0.000000072 4 8 -0.000000072 0.000000491 0.000000175 5 7 0.000000108 -0.000000355 0.000000766 6 7 0.000000306 0.000000077 -0.000000536 7 7 -0.000000212 0.000000137 0.000001342 8 7 -0.000000271 -0.000000335 0.000001514 9 7 -0.000000046 0.000001128 0.000000010 10 6 -0.000000076 0.000000024 -0.000000010 11 6 0.000000020 -0.000000116 -0.000000592 12 6 -0.000000014 -0.000000405 0.000000418 13 6 -0.000000074 0.000000011 -0.000000032 14 6 0.000000053 0.000000302 -0.000000921 15 6 -0.000000146 -0.000000423 -0.000000373 16 6 0.000000138 -0.000000341 -0.000000201 17 6 0.000000024 0.000000475 0.000000178 18 6 0.000000240 -0.000000334 -0.000000235 19 6 0.000000089 -0.000000293 -0.000000054 20 6 -0.000000008 0.000000571 0.000000012 21 6 -0.000000050 -0.000000763 0.000001236 22 6 0.000000160 -0.000000793 -0.000000777 23 6 -0.000000082 0.000000146 -0.000000063 24 6 -0.000000054 -0.000000032 -0.000000429 25 6 -0.000000102 -0.000000102 0.000001600 26 6 -0.000000003 -0.000000346 -0.000000495 27 6 -0.000000009 0.000000531 -0.000000054 28 6 0.000000093 -0.000000039 -0.000000372 29 6 -0.000000128 0.000000839 -0.000000023 30 6 -0.000000004 0.000000558 -0.000000188 31 6 -0.000000236 0.000000707 0.000000037 32 1 0.000000147 -0.000000473 -0.000000668 33 1 -0.000000006 -0.000000463 0.000000450 34 1 0.000000071 -0.000000842 0.000000290 35 1 0.000000035 0.000000653 -0.000000793 36 1 0.000000071 0.000000458 -0.000000924 37 1 0.000000135 0.000000201 -0.000001294 38 1 -0.000000100 0.000000436 0.000000559 39 1 -0.000000141 0.000000816 0.000000178 40 1 0.000000081 -0.000000653 -0.000000224 41 1 -0.000000140 0.000000940 0.000000119 42 1 -0.000000054 -0.000001079 0.000001153 43 1 0.000000148 -0.000001105 -0.000000706 44 1 -0.000000276 0.000000320 0.000001911 45 1 0.000000166 -0.000000688 -0.000000607 46 1 -0.000000045 0.000000717 -0.000000106 47 1 0.000000073 -0.000000204 -0.000000410 48 1 -0.000000145 0.000001206 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000103 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 42 74 76 119 127 DE= 1.14D-11 DEPred=-1.39D-12 R=-8.15D+00 Trust test=-8.15D+00 RLast= 5.20D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00320 0.00357 0.00439 0.00662 Eigenvalues --- 0.00962 0.01064 0.01227 0.01541 0.01753 Eigenvalues --- 0.01862 0.01968 0.02030 0.02100 0.02126 Eigenvalues --- 0.02173 0.02190 0.02199 0.02217 0.02231 Eigenvalues --- 0.02236 0.02237 0.02266 0.02274 0.02303 Eigenvalues --- 0.02306 0.02321 0.02375 0.02485 0.02522 Eigenvalues --- 0.02568 0.02962 0.03136 0.03952 0.04838 Eigenvalues --- 0.04971 0.05181 0.05492 0.05609 0.05687 Eigenvalues --- 0.05854 0.06286 0.06550 0.06724 0.07404 Eigenvalues --- 0.08441 0.08684 0.09347 0.09517 0.12224 Eigenvalues --- 0.14202 0.14946 0.15500 0.15984 0.15990 Eigenvalues --- 0.16002 0.16004 0.16012 0.16023 0.16026 Eigenvalues --- 0.16049 0.16124 0.16187 0.16988 0.17260 Eigenvalues --- 0.17890 0.19466 0.20643 0.21982 0.22211 Eigenvalues --- 0.22905 0.23069 0.23277 0.24158 0.24231 Eigenvalues --- 0.24503 0.24707 0.24911 0.25075 0.25323 Eigenvalues --- 0.25718 0.25963 0.26349 0.27046 0.27868 Eigenvalues --- 0.28635 0.28899 0.29579 0.30804 0.31869 Eigenvalues --- 0.32488 0.32970 0.34356 0.34589 0.34692 Eigenvalues --- 0.34782 0.34903 0.35029 0.35177 0.35368 Eigenvalues --- 0.35517 0.35563 0.35632 0.35661 0.35710 Eigenvalues --- 0.35798 0.35887 0.36000 0.36048 0.36258 Eigenvalues --- 0.37245 0.40889 0.42113 0.42868 0.42985 Eigenvalues --- 0.43506 0.44668 0.45628 0.46504 0.46814 Eigenvalues --- 0.47027 0.47256 0.47914 0.48164 0.48800 Eigenvalues --- 0.49483 0.49974 0.50453 0.51483 0.52633 Eigenvalues --- 0.53782 0.54136 0.55262 0.56743 0.61963 Eigenvalues --- 0.63770 0.67840 1.30850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.49453909D-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: 0.27462 0.72538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.806795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759749 2.566665 2 9 0 -3.543446 -1.055006 1.754652 3 9 0 -7.013408 -1.082249 -1.381404 4 8 0 -0.862329 0.244477 -1.287213 5 7 0 -2.099021 2.037831 0.691481 6 7 0 1.536900 -1.035414 0.247052 7 7 0 -1.809542 2.731371 -0.433522 8 7 0 -3.459849 3.749814 0.707975 9 7 0 8.612167 1.017447 -1.643654 10 6 0 -1.548990 -0.227377 -0.153784 11 6 0 -0.892899 -1.582427 0.254269 12 6 0 -1.400882 0.801086 0.990616 13 6 0 -3.031319 -0.457728 -0.478489 14 6 0 -0.803452 -2.536946 -0.940210 15 6 0 0.470510 -1.411110 0.874469 16 6 0 -3.957856 -0.859278 0.478599 17 6 0 -3.517292 -0.278528 -1.772413 18 6 0 2.641098 -0.992005 1.073311 19 6 0 -5.295857 -1.076196 0.211076 20 6 0 -4.853217 -0.484081 -2.093819 21 6 0 -3.086818 2.660106 1.352018 22 6 0 2.395868 -1.350553 2.367408 23 6 0 -5.720541 -0.879297 -1.091545 24 6 0 3.935181 -0.570505 0.506054 25 6 0 -2.652977 3.745240 -0.378290 26 6 0 5.119438 -0.637649 1.247365 27 6 0 3.985953 -0.089362 -0.805800 28 6 0 6.322553 -0.229869 0.699569 29 6 0 5.185184 0.320050 -1.363219 30 6 0 6.361196 0.252948 -0.611902 31 6 0 7.606795 0.676031 -1.183743 32 1 0 -1.543584 -2.021500 1.015022 33 1 0 -0.341145 1.025303 1.121041 34 1 0 -1.805786 0.414224 1.924122 35 1 0 -0.140027 -2.123287 -1.698986 36 1 0 -1.788614 -2.697632 -1.382194 37 1 0 -0.408850 -3.503380 -0.619116 38 1 0 -1.035534 1.201913 -1.363738 39 1 0 -2.814123 0.022686 -2.538477 40 1 0 -5.978578 -1.386706 0.991358 41 1 0 -5.223747 -0.343248 -3.101750 42 1 0 -3.491589 2.291184 2.283619 43 1 0 3.081604 -1.391263 3.199718 44 1 0 -2.680967 4.504527 -1.146564 45 1 0 5.108602 -1.019388 2.261939 46 1 0 3.068354 -0.041296 -1.378723 47 1 0 7.236040 -0.286089 1.280160 48 1 0 5.216734 0.693698 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629867 4.257932 6.293238 0.000000 5 N 5.098631 3.575240 6.179236 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122241 4.781451 7 N 5.972412 4.704378 6.520920 2.794753 1.352932 8 N 7.172579 4.918212 6.351545 4.797423 2.187009 9 N 9.349650 12.790718 15.768199 9.512655 11.010158 10 C 3.871296 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390539 3.840854 12 C 3.691033 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118980 6.393305 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031550 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448743 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222281 9.962091 4.401699 5.638654 19 C 6.514868 2.335384 2.342224 4.862634 4.488621 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970965 3.764662 6.074119 4.212974 1.341372 22 C 1.717605 5.978149 10.132129 5.149390 5.873151 23 C 7.476088 3.587680 1.340416 4.990328 4.980384 24 C 3.983939 7.597605 11.121870 5.186146 6.576427 25 C 7.105466 5.327733 6.582116 4.035827 2.089622 26 C 4.709789 8.687755 12.422321 6.556201 7.718378 27 C 4.970124 8.011257 11.059073 4.883548 6.617681 28 C 6.082374 9.956505 13.524232 7.469594 8.721550 29 C 6.287466 9.370213 12.278943 6.048463 7.760941 30 C 6.764311 10.267096 13.463095 7.255028 8.744135 31 C 8.194884 11.660126 14.726879 8.480744 9.978669 32 H 2.772961 2.341071 6.045166 3.301370 4.109910 33 H 3.318808 3.870902 7.431225 2.584765 2.073611 34 H 3.408565 2.281846 6.347068 3.351357 2.059488 35 H 4.370559 4.965088 6.959022 2.509499 5.183329 36 H 4.781765 3.951893 5.468815 3.085940 5.178908 37 H 3.809006 4.631955 7.075532 3.833853 5.939644 38 H 5.231713 4.594307 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873604 40 H 6.910534 2.573424 2.606446 5.833408 5.183469 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864609 3.388138 6.100463 4.883938 2.130337 43 H 2.453821 6.789151 11.090151 6.193771 6.699912 44 H 8.045490 6.330034 7.073703 4.634140 3.130760 45 H 4.441693 8.666980 12.657844 7.060159 7.985158 46 H 4.893055 7.386579 10.135360 3.942120 5.942245 47 H 6.784520 10.817286 14.517733 8.512137 9.637972 48 H 7.108815 9.843570 12.398709 6.192856 8.047502 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933856 2.250279 0.000000 9 N 7.605814 10.630803 12.598792 0.000000 10 C 3.215014 2.983342 4.495782 10.344970 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543470 2.433346 3.607523 10.356029 1.545744 13 C 4.661411 3.415422 4.392578 11.794257 1.534859 14 C 3.023480 5.387403 7.021133 10.088727 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282520 4.641589 12.885322 2.569405 17 C 5.495086 3.710597 4.731085 12.199177 2.548880 18 C 1.379797 5.995186 7.735623 6.861010 4.432522 19 C 6.832973 5.202640 5.187312 14.186489 3.859096 20 C 6.827682 4.728602 5.264731 13.556319 3.840253 21 C 6.021344 2.196512 1.319623 12.187642 3.601377 22 C 2.309339 6.495597 7.940836 7.767781 4.814544 23 C 7.381508 5.363378 5.456892 14.468205 4.325069 24 C 2.456619 6.692311 8.566936 5.386746 5.534371 25 C 6.387548 1.319986 1.353158 11.659565 4.129271 26 C 3.740779 7.885838 9.651163 4.826644 6.826382 27 C 2.828670 6.456228 8.512975 4.829998 5.574923 28 C 4.874028 8.728333 10.560934 3.505542 7.917664 29 C 4.211916 7.456876 9.528364 3.508449 6.863783 30 C 5.066707 8.540220 10.508238 2.591493 7.937987 31 C 6.466827 9.667195 11.640333 1.157089 9.257720 32 H 3.324383 4.975821 6.088876 10.928999 2.141265 33 H 2.921894 2.735602 4.161718 9.370453 2.157146 34 H 4.010930 3.305702 3.916771 11.028447 2.189815 35 H 2.789734 5.287380 7.162960 9.298826 2.822641 36 H 4.059119 5.511305 6.980787 11.047461 2.769218 37 H 3.259915 6.392848 7.979887 10.142302 3.499807 38 H 3.770635 1.950290 4.081801 9.653523 1.941776 39 H 5.273533 3.574492 4.984766 11.504363 2.711061 40 H 7.560411 6.030730 5.727839 15.020422 4.719814 41 H 7.576273 5.313146 5.863318 13.978914 4.712511 42 H 6.363926 3.225817 2.147385 12.788541 4.007215 43 H 3.351265 7.356619 8.685048 7.736101 5.834639 44 H 7.100952 2.100451 2.148387 11.829695 4.965672 45 H 4.100863 8.318318 9.928667 5.628261 7.126467 46 H 2.444743 5.689900 7.832258 5.650219 4.780688 47 H 5.840291 9.688360 11.446307 3.484483 8.901483 48 H 4.840822 7.570356 9.703601 3.489456 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844198 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422625 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165402 21 C 4.900757 2.535537 3.615899 6.121880 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530790 7.036630 5.330405 3.584172 25 C 5.646419 3.479898 4.221151 6.572850 6.157395 26 C 6.166608 6.682100 8.333414 6.593439 4.727560 27 C 5.211160 5.747869 7.034552 5.380254 4.114445 28 C 7.354621 7.797373 9.430517 7.667556 5.972631 29 C 6.571057 7.010578 8.300519 6.648693 5.498391 30 C 7.532646 7.944708 9.420308 7.695679 6.299093 31 C 8.911415 9.267240 10.721579 9.006374 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416014 2.742486 3.769920 3.755746 39 H 3.750589 3.880420 2.126387 3.626151 4.949019 40 H 5.142542 5.073631 3.421957 5.642335 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086876 2.874596 3.923978 6.397655 5.602759 43 H 4.950646 5.457033 7.195035 5.791826 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353406 6.877773 8.607190 6.892686 4.856996 46 H 4.553381 5.128104 6.179794 4.627250 3.701629 47 H 8.295336 8.709891 10.418299 8.638855 6.870418 48 H 7.031990 7.427442 8.542407 6.982357 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729294 4.310794 6.798868 4.487934 4.987972 22 C 6.646710 7.297453 1.365057 7.992976 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798463 1.474481 9.249584 9.165302 25 C 4.861950 4.345265 7.250921 5.529775 5.066681 26 C 9.112486 9.156481 2.509589 10.475905 10.518600 27 C 8.083721 7.567616 2.480818 9.389349 8.941237 28 C 10.302028 10.145719 3.778048 11.659431 11.522390 29 C 9.400973 8.732631 3.759061 10.690188 10.097025 30 C 10.435951 9.960612 4.269542 11.761412 11.335888 31 C 11.783960 11.180476 5.703928 13.095581 12.546952 32 H 2.732622 3.834485 4.309851 3.952149 4.793978 33 H 4.128556 4.489985 3.600775 5.458343 5.742156 34 H 2.888382 4.132013 4.740900 4.163709 5.122269 35 H 4.573337 3.848954 4.086574 5.597081 5.005702 36 H 3.398192 2.998777 5.344250 4.179511 3.846818 37 H 4.559791 4.625168 4.298080 5.519355 5.571653 38 H 4.022770 2.918534 4.926469 5.081355 4.236779 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660726 4.801612 7.060737 4.346270 5.358926 43 H 7.565811 8.337008 2.207954 8.900174 9.581539 44 H 5.748218 4.895789 7.966434 6.310730 5.522878 45 H 9.241569 9.551488 2.739008 10.604811 10.885633 46 H 7.313438 6.601668 2.664370 8.576626 7.966098 47 H 11.237186 11.178211 4.653450 12.602207 12.552811 48 H 9.734355 8.808965 4.626268 10.970957 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868497 0.000000 23 C 5.043299 8.835299 0.000000 24 C 7.775666 2.538227 9.791866 0.000000 25 C 2.087989 7.680937 5.595089 7.925373 0.000000 26 C 8.844704 3.029945 11.092071 1.398755 9.069890 27 C 7.889223 3.766726 9.742775 1.398227 7.678693 28 C 9.864781 4.410949 12.192864 2.419302 9.875394 29 C 9.015232 4.948614 10.974838 2.418631 8.610388 30 C 9.945671 5.212613 12.144151 2.795255 9.669850 31 C 11.167811 6.623555 13.418101 4.229659 10.739261 32 H 4.940908 4.218814 4.815519 5.690457 6.035508 33 H 3.203850 3.832670 6.120534 4.605625 3.871772 34 H 2.648081 4.578737 5.108106 5.994940 4.136968 35 H 6.393204 4.854218 5.749663 4.886784 6.519108 36 H 6.153584 5.777890 4.341759 6.391555 6.577655 37 H 7.003245 4.628221 5.943321 5.360818 7.591877 38 H 3.702624 5.675478 5.133693 5.598714 3.171079 39 H 4.708110 7.286803 3.369637 7.427931 4.306946 40 H 4.986887 8.486823 2.159289 9.959133 6.266772 41 H 5.781232 9.433179 2.138943 9.846515 5.544531 42 H 1.080659 6.923251 5.139251 8.155116 3.146952 43 H 7.607695 1.079181 9.805855 2.942459 8.489477 44 H 3.132014 8.509066 6.182847 8.500618 1.080530 45 H 9.029482 2.734908 11.337363 2.159061 9.482330 46 H 7.255389 4.024908 8.833425 2.140989 6.933423 47 H 10.735298 5.073702 13.185214 3.402323 10.807160 48 H 9.313717 5.888650 11.124701 3.401640 8.674789 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709583 4.866104 6.793965 6.099938 6.965702 34 H 7.037270 6.422640 8.245257 7.725875 8.553188 35 H 6.208872 4.685973 7.148639 5.868604 7.006722 36 H 7.673284 6.362462 8.730098 7.598725 8.701648 37 H 6.500626 5.568183 7.600433 6.816562 7.742324 38 H 6.934374 5.214788 7.774875 6.282915 7.495159 39 H 8.815330 7.018245 9.696782 8.090648 9.378230 40 H 11.126212 10.208073 12.358852 11.536318 12.551054 41 H 11.224213 9.494968 12.156476 10.573944 11.864472 42 H 9.154325 8.433572 10.255842 9.616194 10.469757 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644646 8.103564 10.338572 8.912527 10.006123 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282740 3.277210 0.000000 34 H 9.915848 2.613037 1.778631 0.000000 35 H 8.253176 3.057151 4.231622 4.726587 0.000000 36 H 9.984723 2.502766 4.713979 4.540448 1.774279 37 H 9.057419 2.480725 4.851979 4.875153 1.772862 38 H 8.660185 4.038193 2.586019 3.467530 3.459954 39 H 10.528899 4.291891 4.529121 4.591823 3.529977 40 H 13.912164 4.480257 6.133128 4.639569 6.470640 41 H 13.013089 5.771303 6.598840 6.124999 5.566012 42 H 11.739057 4.899316 3.588779 2.548362 6.825076 43 H 6.630671 5.153878 4.677168 5.364094 5.908643 44 H 10.977104 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841827 5.931454 7.069520 6.667505 46 H 4.598915 5.560683 4.360177 5.905381 3.838095 47 H 2.670947 8.953420 7.691475 9.091739 8.164372 48 H 2.672875 8.037528 6.577142 8.241434 6.090515 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128704 4.680004 2.435973 0.000000 40 H 4.990799 6.172180 6.056493 4.945695 0.000000 41 H 4.505567 6.271613 4.790546 2.501493 4.290932 42 H 6.420793 7.176776 4.530113 5.371932 4.624060 43 H 6.813188 5.588184 6.670871 8.347798 9.325437 44 H 7.261054 8.340701 3.696198 4.694896 7.081778 45 H 7.979209 6.701714 7.471955 9.321989 11.165790 46 H 5.535908 4.965278 4.288087 5.996054 9.448513 47 H 9.713292 8.508969 8.810408 10.755608 13.263517 48 H 7.846787 7.236307 6.354712 8.060395 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240416 0.000000 43 H 10.477866 7.589896 0.000000 44 H 5.812866 4.161989 9.319750 0.000000 45 H 11.661207 9.215402 2.264164 10.139473 0.000000 46 H 8.474605 7.866770 4.773333 7.333014 4.286455 47 H 13.207978 11.078415 4.708019 11.277678 2.455119 48 H 10.516629 10.006909 6.327838 8.855394 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994798885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000000949 -0.000000676 2 9 0.000000116 -0.000000887 -0.000000221 3 9 -0.000000030 0.000000176 -0.000000090 4 8 -0.000000064 0.000000514 0.000000178 5 7 0.000000045 -0.000000365 0.000000678 6 7 0.000000274 0.000000015 -0.000000608 7 7 -0.000000328 0.000000049 0.000001276 8 7 -0.000000186 -0.000000234 0.000001643 9 7 0.000000087 0.000000995 -0.000000056 10 6 -0.000000059 0.000000022 -0.000000020 11 6 0.000000028 -0.000000141 -0.000000597 12 6 -0.000000040 -0.000000419 0.000000440 13 6 -0.000000069 0.000000016 -0.000000024 14 6 0.000000063 0.000000305 -0.000000921 15 6 -0.000000144 -0.000000404 -0.000000353 16 6 0.000000138 -0.000000339 -0.000000202 17 6 -0.000000001 0.000000553 0.000000194 18 6 0.000000228 -0.000000337 -0.000000204 19 6 0.000000117 -0.000000394 -0.000000070 20 6 -0.000000011 0.000000637 0.000000026 21 6 0.000000005 -0.000000749 0.000001293 22 6 0.000000113 -0.000000744 -0.000000729 23 6 -0.000000084 0.000000143 -0.000000071 24 6 -0.000000040 0.000000004 -0.000000405 25 6 -0.000000085 -0.000000117 0.000001579 26 6 0.000000043 -0.000000201 -0.000000430 27 6 0.000000043 0.000000470 -0.000000159 28 6 0.000000099 0.000000104 -0.000000488 29 6 0.000000057 0.000000722 -0.000000006 30 6 0.000000097 0.000000566 -0.000000235 31 6 -0.000000628 0.000000707 0.000000216 32 1 0.000000150 -0.000000468 -0.000000673 33 1 -0.000000010 -0.000000464 0.000000456 34 1 0.000000072 -0.000000844 0.000000282 35 1 0.000000027 0.000000658 -0.000000791 36 1 0.000000074 0.000000454 -0.000000919 37 1 0.000000140 0.000000210 -0.000001295 38 1 -0.000000125 0.000000435 0.000000550 39 1 -0.000000152 0.000000867 0.000000184 40 1 0.000000086 -0.000000695 -0.000000235 41 1 -0.000000144 0.000000966 0.000000125 42 1 -0.000000023 -0.000001059 0.000001142 43 1 0.000000151 -0.000001101 -0.000000693 44 1 -0.000000281 0.000000321 0.000001912 45 1 0.000000147 -0.000000620 -0.000000585 46 1 -0.000000050 0.000000670 -0.000000126 47 1 0.000000020 -0.000000167 -0.000000397 48 1 -0.000000155 0.000001119 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000080 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 42 74 76 119 128 DE= -2.82D-11 DEPred=-7.81D-12 R= 3.61D+00 Trust test= 3.61D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00213 0.00284 0.00324 0.00479 0.00614 Eigenvalues --- 0.00918 0.01036 0.01209 0.01565 0.01718 Eigenvalues --- 0.01859 0.01955 0.02027 0.02107 0.02129 Eigenvalues --- 0.02174 0.02195 0.02201 0.02215 0.02232 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02305 Eigenvalues --- 0.02307 0.02318 0.02382 0.02412 0.02523 Eigenvalues --- 0.02566 0.02966 0.03184 0.03933 0.04950 Eigenvalues --- 0.05108 0.05190 0.05489 0.05606 0.05689 Eigenvalues --- 0.05848 0.06184 0.06592 0.06784 0.07411 Eigenvalues --- 0.07453 0.08392 0.08741 0.09439 0.12445 Eigenvalues --- 0.14213 0.15164 0.15490 0.15981 0.15990 Eigenvalues --- 0.16002 0.16003 0.16012 0.16024 0.16027 Eigenvalues --- 0.16045 0.16120 0.16172 0.16932 0.17164 Eigenvalues --- 0.18107 0.19562 0.21039 0.21980 0.22199 Eigenvalues --- 0.22889 0.23057 0.23199 0.24128 0.24211 Eigenvalues --- 0.24433 0.24739 0.24894 0.25056 0.25336 Eigenvalues --- 0.25698 0.25953 0.26332 0.27034 0.27691 Eigenvalues --- 0.28615 0.28903 0.29591 0.30695 0.31909 Eigenvalues --- 0.32485 0.32917 0.34351 0.34596 0.34687 Eigenvalues --- 0.34782 0.34907 0.35026 0.35219 0.35398 Eigenvalues --- 0.35522 0.35567 0.35627 0.35665 0.35716 Eigenvalues --- 0.35804 0.35896 0.36003 0.36032 0.36259 Eigenvalues --- 0.37273 0.40878 0.42192 0.42807 0.42987 Eigenvalues --- 0.43483 0.44676 0.45658 0.46511 0.46731 Eigenvalues --- 0.47095 0.47256 0.47903 0.48155 0.48672 Eigenvalues --- 0.49497 0.50019 0.50634 0.51457 0.52589 Eigenvalues --- 0.53747 0.54250 0.55315 0.56742 0.61965 Eigenvalues --- 0.63815 0.67739 1.30802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.20829676D-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: 0.68731 0.31269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 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D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000012 0.000004 NO Predicted change in Energy=-1.121432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759729 2.566667 2 9 0 -3.543445 -1.055018 1.754647 3 9 0 -7.013406 -1.082269 -1.381409 4 8 0 -0.862332 0.244485 -1.287212 5 7 0 -2.099031 2.037834 0.691482 6 7 0 1.536902 -1.035407 0.247052 7 7 0 -1.809561 2.731371 -0.433524 8 7 0 -3.459852 3.749822 0.707988 9 7 0 8.612179 1.017414 -1.643659 10 6 0 -1.548993 -0.227372 -0.153785 11 6 0 -0.892897 -1.582421 0.254267 12 6 0 -1.400890 0.801090 0.990617 13 6 0 -3.031320 -0.457729 -0.478491 14 6 0 -0.803446 -2.536938 -0.940212 15 6 0 0.470511 -1.411099 0.874469 16 6 0 -3.957855 -0.859288 0.478595 17 6 0 -3.517295 -0.278526 -1.772414 18 6 0 2.641099 -0.991995 1.073312 19 6 0 -5.295855 -1.076212 0.211071 20 6 0 -4.853218 -0.484085 -2.093821 21 6 0 -3.086819 2.660114 1.352029 22 6 0 2.395866 -1.350535 2.367410 23 6 0 -5.720540 -0.879310 -1.091549 24 6 0 3.935184 -0.570501 0.506055 25 6 0 -2.652992 3.745243 -0.378286 26 6 0 5.119442 -0.637655 1.247364 27 6 0 3.985957 -0.089357 -0.805799 28 6 0 6.322558 -0.229883 0.699567 29 6 0 5.185191 0.320047 -1.363219 30 6 0 6.361204 0.252935 -0.611903 31 6 0 7.606805 0.676007 -1.183746 32 1 0 -1.543581 -2.021496 1.015020 33 1 0 -0.341153 1.025310 1.121044 34 1 0 -1.805793 0.414226 1.924122 35 1 0 -0.140023 -2.123277 -1.698987 36 1 0 -1.788607 -2.697626 -1.382196 37 1 0 -0.408842 -3.503371 -0.619118 38 1 0 -1.035544 1.201920 -1.363738 39 1 0 -2.814127 0.022695 -2.538477 40 1 0 -5.978575 -1.386729 0.991352 41 1 0 -5.223748 -0.343251 -3.101751 42 1 0 -3.491581 2.291195 2.283635 43 1 0 3.081601 -1.391241 3.199722 44 1 0 -2.680987 4.504529 -1.146561 45 1 0 5.108603 -1.019397 2.261937 46 1 0 3.068359 -0.041284 -1.378721 47 1 0 7.236045 -0.286112 1.280157 48 1 0 5.216742 0.693695 -2.380218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726756 4.677203 0.000000 4 O 4.629864 4.257932 6.293239 0.000000 5 N 5.098624 3.575246 6.179239 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122245 4.781458 7 N 5.972407 4.704379 6.520915 2.794750 1.352932 8 N 7.172568 4.918229 6.351569 4.797429 2.187009 9 N 9.349650 12.790725 15.768207 9.512667 11.010185 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091067 6.355015 2.390539 3.840854 12 C 3.691027 2.935885 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118974 6.393303 2.803603 5.026878 15 C 1.748576 4.124724 7.823435 3.031550 4.304785 16 C 5.218954 1.355860 3.584093 3.730771 3.448748 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222280 9.962091 4.401702 5.638660 19 C 6.514864 2.335384 2.342224 4.862635 4.488626 20 C 7.391054 4.105140 2.351971 4.136255 4.658705 21 C 5.970954 3.764680 6.074142 4.212980 1.341372 22 C 1.717605 5.978145 10.132128 5.149390 5.873150 23 C 7.476085 3.587680 1.340416 4.990329 4.980387 24 C 3.983939 7.597606 11.121872 5.186152 6.576439 25 C 7.105459 5.327740 6.582123 4.035829 2.089622 26 C 4.709789 8.687757 12.422323 6.556208 7.718394 27 C 4.970124 8.011260 11.059078 4.883556 6.617694 28 C 6.082373 9.956508 13.524236 7.469603 8.721569 29 C 6.287466 9.370217 12.278949 6.048473 7.760959 30 C 6.764311 10.267101 13.463101 7.255038 8.744155 31 C 8.194884 11.660132 14.726886 8.480755 9.978693 32 H 2.772961 2.341065 6.045164 3.301370 4.109910 33 H 3.318799 3.870903 7.431226 2.584765 2.073611 34 H 3.408559 2.281848 6.347067 3.351357 2.059489 35 H 4.370562 4.965083 6.959020 2.509499 5.183329 36 H 4.781768 3.951886 5.468812 3.085940 5.178908 37 H 3.809012 4.631947 7.075528 3.833853 5.939644 38 H 5.231711 4.594308 6.399427 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873601 40 H 6.910528 2.573424 2.606447 5.833408 5.183475 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864596 3.388165 6.100496 4.883945 2.130338 43 H 2.453821 6.789147 11.090149 6.193770 6.699909 44 H 8.045484 6.330040 7.073706 4.634141 3.130760 45 H 4.441693 8.666980 12.657845 7.060165 7.985173 46 H 4.893055 7.386582 10.135366 3.942128 5.942255 47 H 6.784519 10.817290 14.517736 8.512146 9.637994 48 H 7.108815 9.843575 12.398717 6.192866 8.047521 6 7 8 9 10 6 N 0.000000 7 N 5.084350 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630839 12.598819 0.000000 10 C 3.215018 2.983339 4.495788 10.344981 0.000000 11 C 2.490622 4.463421 5.935313 10.035324 1.559848 12 C 3.543477 2.433346 3.607524 10.356049 1.545744 13 C 4.661414 3.415417 4.392591 11.794267 1.534859 14 C 3.023478 5.387400 7.021140 10.088719 2.551157 15 C 1.293053 4.906081 6.489267 8.861455 2.556739 16 C 5.502453 4.282517 4.641608 12.885330 2.569404 17 C 5.495090 3.710587 4.731098 12.199187 2.548880 18 C 1.379797 5.995196 7.735625 6.861010 4.432526 19 C 6.832973 5.202637 5.187335 14.186497 3.859096 20 C 6.827684 4.728593 5.264748 13.556329 3.840253 21 C 6.021350 2.196512 1.319623 12.187664 3.601383 22 C 2.309339 6.495599 7.940829 7.767780 4.814544 23 C 7.381509 5.363373 5.456914 14.468214 4.325069 24 C 2.456619 6.692329 8.566944 5.386745 5.534377 25 C 6.387556 1.319986 1.353158 11.659601 4.129272 26 C 3.740778 7.885861 9.651175 4.826643 6.826388 27 C 2.828671 6.456247 8.512986 4.829997 5.574930 28 C 4.874027 8.728361 10.560951 3.505541 7.917672 29 C 4.211916 7.456901 9.528381 3.508449 6.863792 30 C 5.066707 8.540249 10.508257 2.591493 7.937996 31 C 6.466826 9.667228 11.640357 1.157089 9.257729 32 H 3.324383 4.975818 6.088882 10.928998 2.141264 33 H 2.921902 2.735607 4.161714 9.370475 2.157146 34 H 4.010937 3.305702 3.916771 11.028465 2.189815 35 H 2.789732 5.287377 7.162967 9.298819 2.822641 36 H 4.059117 5.511300 6.980797 11.047454 2.769217 37 H 3.259910 6.392845 7.979893 10.142287 3.499807 38 H 3.770643 1.950287 4.081804 9.653546 1.941776 39 H 5.273538 3.574480 4.984775 11.504374 2.711061 40 H 7.560410 6.030729 5.727863 15.020428 4.719813 41 H 7.576276 5.313135 5.863334 13.978924 4.712511 42 H 6.363930 3.225817 2.147385 12.788556 4.007224 43 H 3.351265 7.356621 8.685038 7.736100 5.834638 44 H 7.100960 2.100451 2.148386 11.829737 4.965672 45 H 4.100862 8.318339 9.928678 5.628261 7.126472 46 H 2.444745 5.689913 7.832265 5.650219 4.780694 47 H 5.840290 9.688390 11.446326 3.484483 8.901491 48 H 4.840823 7.570381 9.703619 3.489456 7.181959 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157089 3.091455 1.391306 3.844193 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422630 5.905071 4.278553 2.219603 19 C 4.432172 4.393485 2.446658 4.862192 5.814054 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900763 2.535537 3.615913 6.121888 5.427471 22 C 3.916007 4.576069 6.192787 4.752212 2.437116 23 C 5.060802 5.081194 2.790246 5.191189 6.517449 24 C 4.939407 5.530800 7.036635 5.330401 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157396 26 C 6.166607 6.682112 8.333419 6.593433 4.727559 27 C 5.211161 5.747880 7.034558 5.380251 4.114446 28 C 7.354621 7.797388 9.430523 7.667549 5.972630 29 C 6.571058 7.010592 8.300526 6.648689 5.498392 30 C 7.532646 7.944724 9.420315 7.695673 6.299093 31 C 8.911415 9.267258 10.721588 9.006367 7.714852 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755748 39 H 3.750592 3.880418 2.126387 3.626156 4.949021 40 H 5.142539 5.073633 3.421957 5.642329 6.450191 41 H 5.617355 5.715876 3.420722 5.387354 7.026750 42 H 5.086884 2.874596 3.923998 6.397666 5.602759 43 H 4.950646 5.457031 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000797 45 H 6.353404 6.877785 8.607193 6.892678 4.856995 46 H 4.553384 5.128112 6.179800 4.627251 3.701631 47 H 8.295334 8.709907 10.418305 8.638847 6.870417 48 H 7.031992 7.427456 8.542416 6.982354 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821510 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729314 4.310807 6.798869 4.487957 4.987989 22 C 6.646708 7.297453 1.365057 7.992973 8.555848 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898368 7.798468 1.474481 9.249586 9.165306 25 C 4.861956 4.345265 7.250928 5.529783 5.066683 26 C 9.112488 9.156487 2.509588 10.475907 10.518605 27 C 8.083726 7.567623 2.480818 9.389353 8.941243 28 C 10.302033 10.145726 3.778048 11.659435 11.522396 29 C 9.400979 8.732639 3.759061 10.690194 10.097033 30 C 10.435957 9.960620 4.269541 11.761417 11.335896 31 C 11.783967 11.180485 5.703927 13.095588 12.546961 32 H 2.732618 3.834486 4.309850 3.952146 4.793978 33 H 4.128557 4.489985 3.600781 5.458343 5.742156 34 H 2.888383 4.132012 4.740905 4.163710 5.122267 35 H 4.573334 3.848956 4.086573 5.597077 5.005702 36 H 3.398187 2.998779 5.344249 4.179506 3.846818 37 H 4.559786 4.625170 4.298077 5.519349 5.571653 38 H 4.022770 2.918531 4.926477 5.081354 4.236776 39 H 3.344956 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660754 4.801631 7.060735 4.346304 5.358951 43 H 7.565808 8.337008 2.207954 8.900171 9.581539 44 H 5.748222 4.895786 7.966442 6.310734 5.522876 45 H 9.241570 9.551492 2.739007 10.604811 10.885636 46 H 7.313442 6.601675 2.664370 8.576630 7.966105 47 H 11.237190 11.178218 4.653449 12.602211 12.552817 48 H 9.734362 8.808975 4.626268 10.970964 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868490 0.000000 23 C 5.043320 8.835298 0.000000 24 C 7.775672 2.538227 9.791869 0.000000 25 C 2.087989 7.680936 5.595095 7.925387 0.000000 26 C 8.844713 3.029945 11.092074 1.398755 9.069909 27 C 7.889232 3.766725 9.742780 1.398227 7.678709 28 C 9.864794 4.410949 12.192869 2.419302 9.875418 29 C 9.015245 4.948613 10.974845 2.418631 8.610411 30 C 9.945686 5.212613 12.144157 2.795255 9.669876 31 C 11.167830 6.623554 13.418108 4.229659 10.739292 32 H 4.940914 4.218814 4.815517 5.690456 6.035509 33 H 3.203844 3.832668 6.120534 4.605636 3.871772 34 H 2.648081 4.578737 5.108106 5.994950 4.136968 35 H 6.393210 4.854220 5.749661 4.886781 6.519110 36 H 6.153594 5.777891 4.341756 6.391552 6.577656 37 H 7.003252 4.628222 5.943318 5.360811 7.591878 38 H 3.702627 5.675480 5.133692 5.598726 3.171080 39 H 4.708118 7.286805 3.369636 7.427937 4.306943 40 H 4.986911 8.486819 2.159289 9.959134 6.266781 41 H 5.781247 9.433179 2.138943 9.846519 5.544532 42 H 1.080659 6.923241 5.139283 8.155117 3.146953 43 H 7.607685 1.079181 9.805854 2.942458 8.489474 44 H 3.132014 8.509066 6.182849 8.500635 1.080530 45 H 9.029490 2.734908 11.337364 2.159061 9.482348 46 H 7.255395 4.024908 8.833430 2.140989 6.933434 47 H 10.735313 5.073702 13.185218 3.402322 10.807188 48 H 9.313732 5.888650 11.124709 3.401640 8.674813 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717927 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073755 7.511006 8.384839 33 H 5.709598 4.866117 6.793983 6.099954 6.965720 34 H 7.037282 6.422651 8.245272 7.725888 8.553203 35 H 6.208866 4.685971 7.148633 5.868600 7.006716 36 H 7.673279 6.362460 8.730092 7.598722 8.701642 37 H 6.500615 5.568178 7.600421 6.816554 7.742312 38 H 6.934388 5.214802 7.774892 6.282933 7.495178 39 H 8.815337 7.018253 9.696790 8.090658 9.378240 40 H 11.126213 10.208076 12.358855 11.536323 12.551058 41 H 11.224217 9.494974 12.156482 10.573953 11.864480 42 H 9.154329 8.433577 10.255849 9.616202 10.469767 43 H 2.921025 4.307779 4.254801 5.307921 5.290330 44 H 9.644668 8.103583 10.338601 8.912553 10.006154 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282760 3.277209 0.000000 34 H 9.915865 2.613037 1.778631 0.000000 35 H 8.253169 3.057151 4.231622 4.726588 0.000000 36 H 9.984716 2.502766 4.713978 4.540447 1.774279 37 H 9.057406 2.480725 4.851979 4.875153 1.772862 38 H 8.660206 4.038193 2.586022 3.467531 3.459954 39 H 10.528909 4.291893 4.529120 4.591821 3.529982 40 H 13.912170 4.480252 6.133129 4.639569 6.470635 41 H 13.013098 5.771304 6.598840 6.124997 5.566014 42 H 11.739069 4.899326 3.588771 2.548361 6.825085 43 H 6.630669 5.153877 4.677165 5.364093 5.908645 44 H 10.977141 6.968151 4.766741 5.188991 7.119655 45 H 4.581281 6.841824 5.931468 7.069532 6.667499 46 H 4.598915 5.560685 4.360185 5.905389 3.838095 47 H 2.670946 8.953418 7.691494 9.091755 8.164365 48 H 2.672875 8.037529 6.577158 8.241447 6.090512 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128709 4.680008 2.435969 0.000000 40 H 4.990792 6.172172 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790543 2.501493 4.290933 42 H 6.420808 7.176786 4.530118 5.371946 4.624096 43 H 6.813189 5.588186 6.670872 8.347799 9.325433 44 H 7.261054 8.340702 3.696197 4.694890 7.081785 45 H 7.979203 6.701702 7.471968 9.321995 11.165789 46 H 5.535909 4.965276 4.288099 5.996063 9.448517 47 H 9.713284 8.508954 8.810426 10.755617 13.263519 48 H 7.846785 7.236299 6.354730 8.060406 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240440 0.000000 43 H 10.477866 7.589881 0.000000 44 H 5.812862 4.161989 9.319748 0.000000 45 H 11.661210 9.215404 2.264166 10.139494 0.000000 46 H 8.474612 7.866773 4.773332 7.333027 4.286454 47 H 13.207984 11.078423 4.708019 11.277710 2.455119 48 H 10.516639 10.006919 6.327837 8.855421 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987793698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2295 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 -0.000001026 -0.000000702 2 9 0.000000116 -0.000000828 -0.000000224 3 9 0.000000055 0.000000228 -0.000000044 4 8 -0.000000049 0.000000396 0.000000179 5 7 -0.000000143 -0.000000403 0.000001089 6 7 -0.000000160 -0.000000098 -0.000000394 7 7 0.000000006 0.000000084 0.000001111 8 7 -0.000000163 -0.000000606 0.000001632 9 7 -0.000000246 0.000001044 0.000000110 10 6 0.000000043 -0.000000029 0.000000020 11 6 0.000000116 -0.000000149 -0.000000418 12 6 0.000000010 -0.000000470 0.000000390 13 6 0.000000074 0.000000072 0.000000013 14 6 0.000000120 0.000000341 -0.000000913 15 6 0.000000298 -0.000000218 -0.000000653 16 6 -0.000000104 -0.000000414 -0.000000019 17 6 -0.000000143 0.000000509 -0.000000009 18 6 -0.000000088 -0.000000285 -0.000000714 19 6 0.000000105 -0.000000305 -0.000000160 20 6 -0.000000145 0.000000548 0.000000118 21 6 -0.000000122 -0.000000625 0.000001191 22 6 0.000000161 -0.000000865 -0.000000408 23 6 -0.000000009 0.000000161 -0.000000098 24 6 0.000000095 -0.000000030 -0.000000349 25 6 -0.000000287 0.000000177 0.000001660 26 6 0.000000173 -0.000000252 -0.000000375 27 6 -0.000000077 0.000000484 -0.000000263 28 6 0.000000032 -0.000000023 -0.000000192 29 6 -0.000000158 0.000000757 -0.000000152 30 6 -0.000000108 0.000000516 -0.000000115 31 6 0.000000219 0.000000867 -0.000000188 32 1 0.000000138 -0.000000471 -0.000000703 33 1 0.000000019 -0.000000474 0.000000454 34 1 0.000000064 -0.000000817 0.000000248 35 1 0.000000008 0.000000634 -0.000000775 36 1 0.000000061 0.000000445 -0.000000933 37 1 0.000000120 0.000000240 -0.000001310 38 1 -0.000000148 0.000000503 0.000000540 39 1 -0.000000087 0.000000853 0.000000150 40 1 0.000000110 -0.000000650 -0.000000254 41 1 -0.000000119 0.000000955 0.000000146 42 1 0.000000033 -0.000001042 0.000001003 43 1 0.000000259 -0.000001103 -0.000000556 44 1 -0.000000236 0.000000300 0.000001896 45 1 0.000000137 -0.000000625 -0.000000584 46 1 -0.000000070 0.000000666 -0.000000105 47 1 0.000000076 -0.000000146 -0.000000396 48 1 -0.000000139 0.000001176 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 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 42 74 76 119 129 DE= -1.68D-11 DEPred=-1.12D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00192 0.00320 0.00328 0.00476 0.00622 Eigenvalues --- 0.00906 0.01037 0.01211 0.01561 0.01726 Eigenvalues --- 0.01859 0.01970 0.02033 0.02105 0.02128 Eigenvalues --- 0.02174 0.02196 0.02202 0.02216 0.02232 Eigenvalues --- 0.02237 0.02238 0.02265 0.02273 0.02305 Eigenvalues --- 0.02307 0.02318 0.02381 0.02421 0.02527 Eigenvalues --- 0.02573 0.02962 0.03167 0.03951 0.04952 Eigenvalues --- 0.05090 0.05192 0.05491 0.05606 0.05689 Eigenvalues --- 0.05849 0.06204 0.06583 0.06678 0.07442 Eigenvalues --- 0.07995 0.08388 0.08743 0.09441 0.12450 Eigenvalues --- 0.14214 0.15151 0.15434 0.15983 0.15991 Eigenvalues --- 0.16002 0.16003 0.16013 0.16024 0.16027 Eigenvalues --- 0.16046 0.16119 0.16168 0.16927 0.17180 Eigenvalues --- 0.18023 0.19558 0.20929 0.21973 0.22205 Eigenvalues --- 0.22875 0.23077 0.23215 0.24122 0.24219 Eigenvalues --- 0.24428 0.24761 0.24896 0.25066 0.25339 Eigenvalues --- 0.25695 0.25950 0.26331 0.27081 0.27677 Eigenvalues --- 0.28585 0.28893 0.29586 0.30714 0.31954 Eigenvalues --- 0.32517 0.32893 0.34387 0.34601 0.34689 Eigenvalues --- 0.34780 0.34894 0.35041 0.35206 0.35395 Eigenvalues --- 0.35522 0.35568 0.35619 0.35662 0.35716 Eigenvalues --- 0.35814 0.35878 0.36010 0.36037 0.36269 Eigenvalues --- 0.37284 0.40809 0.42221 0.42782 0.42994 Eigenvalues --- 0.43481 0.44666 0.45570 0.46515 0.46805 Eigenvalues --- 0.47090 0.47266 0.47915 0.48156 0.48705 Eigenvalues --- 0.49552 0.49975 0.50696 0.51477 0.52559 Eigenvalues --- 0.53746 0.54085 0.55351 0.56735 0.61986 Eigenvalues --- 0.63650 0.67637 1.30635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.71748799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91880035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79978 0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00001 -0.00001 -0.99011 D11 1.09652 -0.00000 0.00000 -0.00001 -0.00001 1.09651 D12 -3.12424 -0.00000 0.00000 -0.00001 -0.00001 -3.12425 D13 2.11076 -0.00000 0.00000 -0.00002 -0.00002 2.11074 D14 -2.08581 -0.00000 0.00000 -0.00002 -0.00002 -2.08583 D15 -0.02338 -0.00000 0.00000 -0.00002 -0.00002 -0.02340 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00001 0.00001 -3.11066 D19 0.03582 -0.00000 0.00000 0.00001 0.00001 0.03582 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 -0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 -0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14232 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17368 0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94783 0.00000 0.00000 0.00001 0.00001 1.94783 D64 -1.22014 0.00000 0.00000 0.00001 0.00001 -1.22013 D65 -2.15826 -0.00000 0.00000 0.00001 0.00001 -2.15826 D66 0.95696 0.00000 0.00000 0.00001 0.00001 0.95696 D67 -0.09073 -0.00000 0.00000 0.00001 0.00001 -0.09072 D68 3.02449 0.00000 0.00000 0.00001 0.00001 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02255 -0.00000 0.00000 -0.00003 -0.00003 -3.02259 D90 0.11999 -0.00000 0.00000 -0.00003 -0.00003 0.11996 D91 0.12574 -0.00000 0.00000 -0.00003 -0.00003 0.12571 D92 -3.01490 -0.00000 0.00000 -0.00003 -0.00003 -3.01493 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 0.00000 0.00000 -0.00000 -0.00000 0.01527 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 -0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.027009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759751 2.566662 2 9 0 -3.543447 -1.055011 1.754649 3 9 0 -7.013408 -1.082247 -1.381408 4 8 0 -0.862329 0.244482 -1.287210 5 7 0 -2.099023 2.037830 0.691487 6 7 0 1.536900 -1.035413 0.247050 7 7 0 -1.809543 2.731374 -0.433512 8 7 0 -3.459854 3.749810 0.707985 9 7 0 8.612170 1.017436 -1.643659 10 6 0 -1.548991 -0.227375 -0.153783 11 6 0 -0.892899 -1.582426 0.254266 12 6 0 -1.400884 0.801085 0.990620 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803450 -2.536942 -0.940215 15 6 0 0.470511 -1.411109 0.874467 16 6 0 -3.957856 -0.859280 0.478597 17 6 0 -3.517292 -0.278522 -1.772413 18 6 0 2.641098 -0.992004 1.073309 19 6 0 -5.295857 -1.076198 0.211072 20 6 0 -4.853217 -0.484075 -2.093820 21 6 0 -3.086823 2.660101 1.352024 22 6 0 2.395868 -1.350554 2.367406 23 6 0 -5.720540 -0.879295 -1.091548 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652980 3.745241 -0.378279 26 6 0 5.119435 -0.637624 1.247373 27 6 0 3.985959 -0.089387 -0.805811 28 6 0 6.322550 -0.229846 0.699576 29 6 0 5.185191 0.320021 -1.363231 30 6 0 6.361198 0.252944 -0.611905 31 6 0 7.606798 0.676023 -1.183747 32 1 0 -1.543583 -2.021501 1.015019 33 1 0 -0.341147 1.025302 1.121047 34 1 0 -1.805788 0.414220 1.924124 35 1 0 -0.140026 -2.123281 -1.698989 36 1 0 -1.788612 -2.697627 -1.382198 37 1 0 -0.408848 -3.503377 -0.619122 38 1 0 -1.035534 1.201918 -1.363733 39 1 0 -2.814123 0.022695 -2.538476 40 1 0 -5.978579 -1.386711 0.991353 41 1 0 -5.223746 -0.343239 -3.101751 42 1 0 -3.491595 2.291175 2.283623 43 1 0 3.081604 -1.391267 3.199716 44 1 0 -2.680969 4.504531 -1.146550 45 1 0 5.108595 -1.019339 2.261956 46 1 0 3.068363 -0.041339 -1.378740 47 1 0 7.236033 -0.286047 1.280175 48 1 0 5.216743 0.693649 -2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098630 3.575240 6.179235 2.942916 0.000000 6 N 2.557510 5.299356 8.704127 3.122241 4.781452 7 N 5.972410 4.704379 6.520922 2.794753 1.352932 8 N 7.172578 4.918211 6.351541 4.797423 2.187009 9 N 9.349651 12.790722 15.768199 9.512657 11.010167 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355017 2.390539 3.840854 12 C 3.691032 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118979 6.393306 2.803603 5.026878 15 C 1.748576 4.124729 7.823436 3.031549 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222282 9.962091 4.401699 5.638655 19 C 6.514869 2.335384 2.342224 4.862634 4.488621 20 C 7.391057 4.105141 2.351971 4.136254 4.658704 21 C 5.970965 3.764661 6.074116 4.212974 1.341372 22 C 1.717605 5.978150 10.132130 5.149389 5.873150 23 C 7.476089 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597607 11.121870 5.186146 6.576430 25 C 7.105465 5.327733 6.582115 4.035827 2.089622 26 C 4.709789 8.687754 12.422321 6.556198 7.718368 27 C 4.970125 8.011263 11.059075 4.883555 6.617700 28 C 6.082374 9.956504 13.524231 7.469591 8.721543 29 C 6.287467 9.370219 12.278945 6.048469 7.760960 30 C 6.764312 10.267099 13.463096 7.255030 8.744141 31 C 8.194885 11.660129 14.726880 8.480745 9.978677 32 H 2.772961 2.341071 6.045167 3.301370 4.109910 33 H 3.318806 3.870902 7.431225 2.584765 2.073611 34 H 3.408565 2.281846 6.347067 3.351357 2.059488 35 H 4.370559 4.965087 6.959021 2.509499 5.183329 36 H 4.781765 3.951891 5.468815 3.085941 5.178908 37 H 3.809006 4.631954 7.075532 3.833853 5.939644 38 H 5.231712 4.594307 6.399429 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873603 40 H 6.910535 2.573424 2.606446 5.833408 5.183469 41 H 8.348631 5.187932 2.590097 4.760244 5.460956 42 H 5.864609 3.388136 6.100458 4.883938 2.130337 43 H 2.453821 6.789153 11.090151 6.193771 6.699912 44 H 8.045489 6.330034 7.073703 4.634140 3.130760 45 H 4.441693 8.666975 12.657843 7.060153 7.985137 46 H 4.893056 7.386589 10.135364 3.942133 5.942278 47 H 6.784520 10.817284 14.517731 8.512133 9.637958 48 H 7.108816 9.843579 12.398712 6.192866 8.047531 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630810 12.598804 0.000000 10 C 3.215014 2.983343 4.495781 10.344973 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543472 2.433346 3.607523 10.356036 1.545744 13 C 4.661411 3.415424 4.392576 11.794259 1.534859 14 C 3.023480 5.387404 7.021132 10.088723 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282521 4.641588 12.885325 2.569405 17 C 5.495087 3.710598 4.731082 12.199177 2.548880 18 C 1.379797 5.995186 7.735624 6.861010 4.432523 19 C 6.832973 5.202641 5.187310 14.186491 3.859096 20 C 6.827682 4.728603 5.264727 13.556320 3.840253 21 C 6.021346 2.196512 1.319623 12.187654 3.601376 22 C 2.309339 6.495595 7.940836 7.767781 4.814544 23 C 7.381508 5.363380 5.456888 14.468206 4.325069 24 C 2.456619 6.692312 8.566940 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659575 4.129270 26 C 3.740780 7.885826 9.651151 4.826643 6.826379 27 C 2.828669 6.456248 8.512998 4.829998 5.574930 28 C 4.874029 8.728324 10.560926 3.505542 7.917662 29 C 4.211915 7.456896 9.528388 3.508449 6.863789 30 C 5.066707 8.540225 10.508247 2.591493 7.937989 31 C 6.466827 9.667202 11.640344 1.157089 9.257722 32 H 3.324383 4.975821 6.088875 10.928999 2.141265 33 H 2.921896 2.735602 4.161718 9.370461 2.157146 34 H 4.010932 3.305702 3.916771 11.028454 2.189815 35 H 2.789733 5.287381 7.162959 9.298823 2.822641 36 H 4.059118 5.511307 6.980786 11.047458 2.769218 37 H 3.259914 6.392849 7.979886 10.142297 3.499807 38 H 3.770635 1.950291 4.081801 9.653527 1.941776 39 H 5.273533 3.574492 4.984763 11.504363 2.711061 40 H 7.560411 6.030731 5.727837 15.020424 4.719814 41 H 7.576273 5.313147 5.863314 13.978914 4.712511 42 H 6.363929 3.225817 2.147385 12.788553 4.007214 43 H 3.351265 7.356618 8.685050 7.736103 5.834639 44 H 7.100952 2.100451 2.148387 11.829706 4.965672 45 H 4.100866 8.318294 9.928642 5.628261 7.126461 46 H 2.444741 5.689935 7.832296 5.650219 4.780700 47 H 5.840292 9.688343 11.446290 3.484483 8.901479 48 H 4.840820 7.570387 9.703638 3.489456 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844197 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905069 4.278554 2.219603 19 C 4.432175 4.393484 2.446658 4.862196 5.814057 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900757 2.535537 3.615896 6.121879 5.427471 22 C 3.916007 4.576069 6.192788 4.752211 2.437116 23 C 5.060804 5.081194 2.790246 5.191191 6.517450 24 C 4.939407 5.530792 7.036631 5.330404 3.584172 25 C 5.646418 3.479898 4.221151 6.572850 6.157395 26 C 6.166609 6.682093 8.333412 6.593445 4.727561 27 C 5.211159 5.747885 7.034557 5.380244 4.114444 28 C 7.354622 7.797368 9.430516 7.667560 5.972632 29 C 6.571056 7.010593 8.300523 6.648684 5.498391 30 C 7.532646 7.944713 9.420309 7.695677 6.299093 31 C 8.911415 9.267246 10.721581 9.006371 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769921 3.755745 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142542 5.073632 3.421957 5.642334 6.450195 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086875 2.874596 3.923975 6.397653 5.602760 43 H 4.950645 5.457033 7.195035 5.791826 3.496425 44 H 6.496963 4.463366 5.019268 7.290404 7.000795 45 H 6.353409 6.877757 8.607185 6.892698 4.856998 46 H 4.553379 5.128130 6.179802 4.627232 3.701628 47 H 8.295337 8.709881 10.418296 8.638863 6.870419 48 H 7.031988 7.427464 8.542414 6.982343 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729292 4.310791 6.798870 4.487932 4.987968 22 C 6.646711 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798463 1.474481 9.249585 9.165302 25 C 4.861950 4.345264 7.250921 5.529775 5.066679 26 C 9.112484 9.156480 2.509589 10.475904 10.518599 27 C 8.083726 7.567619 2.480818 9.389352 8.941239 28 C 10.302027 10.145718 3.778048 11.659430 11.522389 29 C 9.400978 8.732633 3.759061 10.690192 10.097027 30 C 10.435954 9.960613 4.269542 11.761413 11.335889 31 C 11.783962 11.180477 5.703928 13.095583 12.546952 32 H 2.732622 3.834486 4.309851 3.952150 4.793979 33 H 4.128556 4.489985 3.600776 5.458343 5.742156 34 H 2.888382 4.132013 4.740901 4.163709 5.122268 35 H 4.573337 3.848955 4.086573 5.597080 5.005702 36 H 3.398191 2.998778 5.344250 4.179510 3.846819 37 H 4.559791 4.625169 4.298080 5.519354 5.571654 38 H 4.022770 2.918535 4.926468 5.081355 4.236779 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660722 4.801608 7.060740 4.346266 5.358921 43 H 7.565812 8.337008 2.207954 8.900175 9.581540 44 H 5.748218 4.895788 7.966434 6.310730 5.522877 45 H 9.241565 9.551485 2.739008 10.604808 10.885631 46 H 7.313446 6.601673 2.664370 8.576632 7.966102 47 H 11.237183 11.178209 4.653450 12.602205 12.552809 48 H 9.734362 8.808969 4.626269 10.970962 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868497 0.000000 23 C 5.043296 8.835300 0.000000 24 C 7.775669 2.538228 9.791867 0.000000 25 C 2.087989 7.680936 5.595088 7.925375 0.000000 26 C 8.844694 3.029944 11.092070 1.398755 9.069878 27 C 7.889245 3.766727 9.742778 1.398227 7.678715 28 C 9.864775 4.410949 12.192864 2.419302 9.875384 29 C 9.015253 4.948615 10.974841 2.418631 8.610411 30 C 9.945679 5.212614 12.144152 2.795255 9.669857 31 C 11.167821 6.623556 13.418102 4.229659 10.739270 32 H 4.940907 4.218814 4.815520 5.690457 6.035508 33 H 3.203850 3.832669 6.120534 4.605627 3.871772 34 H 2.648081 4.578737 5.108106 5.994943 4.136968 35 H 6.393203 4.854218 5.749663 4.886783 6.519108 36 H 6.153583 5.777890 4.341759 6.391554 6.577655 37 H 7.003244 4.628221 5.943321 5.360817 7.591877 38 H 3.702623 5.675476 5.133694 5.598714 3.171079 39 H 4.708106 7.286802 3.369636 7.427931 4.306944 40 H 4.986885 8.486824 2.159289 9.959134 6.266772 41 H 5.781228 9.433179 2.138943 9.846515 5.544529 42 H 1.080659 6.923253 5.139247 8.155120 3.146952 43 H 7.607697 1.079181 9.805856 2.942459 8.489477 44 H 3.132014 8.509065 6.182847 8.500620 1.080530 45 H 9.029459 2.734906 11.337361 2.159061 9.482305 46 H 7.255424 4.024910 8.833429 2.140989 6.933461 47 H 10.735284 5.073701 13.185212 3.402323 10.807142 48 H 9.313750 5.888652 11.124704 3.401640 8.674825 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709574 4.866123 6.793960 6.099956 6.965708 34 H 7.037264 6.422655 8.245254 7.725889 8.553194 35 H 6.208878 4.685962 7.148643 5.868594 7.006720 36 H 7.673290 6.362453 8.730102 7.598716 8.701645 37 H 6.500635 5.568169 7.600440 6.816549 7.742320 38 H 6.934366 5.214800 7.774869 6.282926 7.495162 39 H 8.815328 7.018247 9.696780 8.090650 9.378230 40 H 11.126212 10.208077 12.358852 11.536322 12.551055 41 H 11.224212 9.494969 12.156475 10.573945 11.864472 42 H 9.154317 8.433593 10.255837 9.616216 10.469767 43 H 2.921023 4.307783 4.254800 5.307925 5.290333 44 H 9.644632 8.103586 10.338562 8.912550 10.006130 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282747 3.277209 0.000000 34 H 9.915855 2.613036 1.778631 0.000000 35 H 8.253173 3.057151 4.231623 4.726587 0.000000 36 H 9.984720 2.502766 4.713979 4.540447 1.774279 37 H 9.057415 2.480725 4.851979 4.875152 1.772862 38 H 8.660188 4.038193 2.586019 3.467530 3.459954 39 H 10.528899 4.291892 4.529121 4.591822 3.529978 40 H 13.912167 4.480258 6.133128 4.639568 6.470639 41 H 13.013089 5.771305 6.598840 6.124998 5.566012 42 H 11.739067 4.899315 3.588780 2.548362 6.825075 43 H 6.630672 5.153877 4.677168 5.364096 5.908643 44 H 10.977113 6.968151 4.766739 5.188991 7.119654 45 H 4.581281 6.841830 5.931435 7.069506 6.667518 46 H 4.598915 5.560681 4.360208 5.905404 3.838074 47 H 2.670947 8.953422 7.691464 9.091731 8.164380 48 H 2.672875 8.037525 6.577167 8.241454 6.090499 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128707 4.680005 2.435973 0.000000 40 H 4.990798 6.172180 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790546 2.501494 4.290932 42 H 6.420791 7.176775 4.530113 5.371928 4.624056 43 H 6.813188 5.588183 6.670870 8.347798 9.325439 44 H 7.261055 8.340702 3.696198 4.694895 7.081779 45 H 7.979221 6.701733 7.471942 9.321986 11.165787 46 H 5.535891 4.965252 4.288110 5.996059 9.448520 47 H 9.713299 8.508980 8.810398 10.755605 13.263515 48 H 7.846773 7.236286 6.354730 8.060399 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240411 0.000000 43 H 10.477867 7.589899 0.000000 44 H 5.812865 4.161989 9.319749 0.000000 45 H 11.661206 9.215381 2.264159 10.139446 0.000000 46 H 8.474608 7.866803 4.773337 7.333053 4.286455 47 H 13.207976 11.078402 4.708017 11.277658 2.455118 48 H 10.516631 10.006940 6.327841 8.855432 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993428866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2480 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2928 1153. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000000882 -0.000000618 2 9 0.000000143 -0.000000866 -0.000000184 3 9 -0.000000021 0.000000197 -0.000000071 4 8 -0.000000078 0.000000494 0.000000201 5 7 0.000000061 -0.000000247 0.000000673 6 7 0.000000403 0.000000085 -0.000000561 7 7 -0.000000402 0.000000035 0.000001178 8 7 -0.000000216 -0.000000316 0.000001716 9 7 -0.000000070 0.000001020 0.000000023 10 6 -0.000000064 0.000000034 -0.000000029 11 6 0.000000034 -0.000000167 -0.000000713 12 6 -0.000000034 -0.000000446 0.000000466 13 6 -0.000000020 0.000000030 -0.000000009 14 6 0.000000020 0.000000305 -0.000000919 15 6 -0.000000207 -0.000000476 -0.000000337 16 6 0.000000172 -0.000000360 -0.000000215 17 6 -0.000000026 0.000000523 0.000000151 18 6 0.000000335 -0.000000349 -0.000000159 19 6 0.000000027 -0.000000354 -0.000000117 20 6 0.000000023 0.000000608 0.000000037 21 6 -0.000000072 -0.000000703 0.000001341 22 6 0.000000152 -0.000000728 -0.000000846 23 6 -0.000000099 0.000000135 -0.000000066 24 6 -0.000000001 -0.000000019 -0.000000345 25 6 0.000000091 -0.000000163 0.000001531 26 6 -0.000000169 -0.000000319 -0.000000512 27 6 -0.000000040 0.000000474 0.000000053 28 6 0.000000050 -0.000000061 -0.000000233 29 6 -0.000000244 0.000000820 -0.000000129 30 6 -0.000000080 0.000000507 -0.000000136 31 6 0.000000030 0.000000879 -0.000000087 32 1 0.000000107 -0.000000474 -0.000000659 33 1 -0.000000004 -0.000000444 0.000000445 34 1 0.000000073 -0.000000857 0.000000314 35 1 0.000000036 0.000000663 -0.000000789 36 1 0.000000059 0.000000452 -0.000000926 37 1 0.000000148 0.000000193 -0.000001293 38 1 -0.000000121 0.000000458 0.000000567 39 1 -0.000000159 0.000000845 0.000000189 40 1 0.000000089 -0.000000683 -0.000000225 41 1 -0.000000133 0.000000955 0.000000136 42 1 -0.000000020 -0.000001070 0.000001140 43 1 0.000000112 -0.000001098 -0.000000747 44 1 -0.000000297 0.000000338 0.000001896 45 1 0.000000174 -0.000000685 -0.000000653 46 1 -0.000000060 0.000000722 -0.000000125 47 1 0.000000128 -0.000000213 -0.000000415 48 1 -0.000000116 0.000001207 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000087 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 42 74 76 119 130 DE= 2.50D-11 DEPred=-1.03D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00090 0.00313 0.00322 0.00443 0.00633 Eigenvalues --- 0.00957 0.01061 0.01223 0.01561 0.01751 Eigenvalues --- 0.01860 0.01954 0.02025 0.02106 0.02128 Eigenvalues --- 0.02173 0.02192 0.02201 0.02216 0.02231 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02305 Eigenvalues --- 0.02306 0.02319 0.02380 0.02465 0.02522 Eigenvalues --- 0.02574 0.02964 0.03274 0.03944 0.04942 Eigenvalues --- 0.05075 0.05184 0.05495 0.05609 0.05688 Eigenvalues --- 0.05856 0.06230 0.06570 0.06772 0.07401 Eigenvalues --- 0.08424 0.08681 0.09003 0.09450 0.12344 Eigenvalues --- 0.14199 0.15140 0.15539 0.15982 0.15990 Eigenvalues --- 0.16003 0.16004 0.16013 0.16025 0.16027 Eigenvalues --- 0.16048 0.16120 0.16179 0.16973 0.17230 Eigenvalues --- 0.18191 0.19639 0.20807 0.21983 0.22207 Eigenvalues --- 0.22926 0.23066 0.23246 0.24150 0.24219 Eigenvalues --- 0.24438 0.24728 0.24904 0.25063 0.25328 Eigenvalues --- 0.25701 0.25955 0.26335 0.27059 0.27852 Eigenvalues --- 0.28561 0.28897 0.29584 0.30822 0.31918 Eigenvalues --- 0.32481 0.33015 0.34368 0.34591 0.34693 Eigenvalues --- 0.34779 0.34903 0.35033 0.35180 0.35382 Eigenvalues --- 0.35519 0.35557 0.35634 0.35665 0.35713 Eigenvalues --- 0.35813 0.35880 0.36004 0.36057 0.36265 Eigenvalues --- 0.37323 0.40852 0.42138 0.42770 0.43027 Eigenvalues --- 0.43505 0.44664 0.45537 0.46505 0.46871 Eigenvalues --- 0.47060 0.47292 0.47932 0.48174 0.48936 Eigenvalues --- 0.49470 0.49973 0.50558 0.51482 0.52664 Eigenvalues --- 0.53828 0.54238 0.55321 0.56736 0.61947 Eigenvalues --- 0.63906 0.68273 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.52227390D-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: 0.22442 0.77558 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 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 -0.00000 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1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 0.00000 2.06905 A61 2.08449 0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.603859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759742 2.566667 2 9 0 -3.543446 -1.055009 1.754651 3 9 0 -7.013407 -1.082255 -1.381406 4 8 0 -0.862330 0.244479 -1.287212 5 7 0 -2.099023 2.037832 0.691481 6 7 0 1.536900 -1.035413 0.247052 7 7 0 -1.809545 2.731371 -0.433522 8 7 0 -3.459851 3.749815 0.707977 9 7 0 8.612169 1.017438 -1.643656 10 6 0 -1.548991 -0.227376 -0.153784 11 6 0 -0.892899 -1.582426 0.254269 12 6 0 -1.400884 0.801087 0.990617 13 6 0 -3.031319 -0.457728 -0.478489 14 6 0 -0.803450 -2.536944 -0.940210 15 6 0 0.470511 -1.411107 0.874469 16 6 0 -3.957856 -0.859281 0.478598 17 6 0 -3.517293 -0.278527 -1.772413 18 6 0 2.641098 -0.992002 1.073311 19 6 0 -5.295856 -1.076200 0.211074 20 6 0 -4.853217 -0.484082 -2.093819 21 6 0 -3.086820 2.660107 1.352019 22 6 0 2.395867 -1.350547 2.367409 23 6 0 -5.720540 -0.879301 -1.091546 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745241 -0.378290 26 6 0 5.119440 -0.637653 1.247364 27 6 0 3.985953 -0.089358 -0.805799 28 6 0 6.322554 -0.229875 0.699567 29 6 0 5.185185 0.320051 -1.363218 30 6 0 6.361198 0.252945 -0.611903 31 6 0 7.606797 0.676025 -1.183745 32 1 0 -1.543583 -2.021499 1.015022 33 1 0 -0.341147 1.025305 1.121042 34 1 0 -1.805788 0.414225 1.924122 35 1 0 -0.140026 -2.123284 -1.698985 36 1 0 -1.788612 -2.697631 -1.382193 37 1 0 -0.408847 -3.503378 -0.619116 38 1 0 -1.035536 1.201914 -1.363737 39 1 0 -2.814124 0.022689 -2.538477 40 1 0 -5.978578 -1.386712 0.991355 41 1 0 -5.223746 -0.343249 -3.101750 42 1 0 -3.491589 2.291185 2.283621 43 1 0 3.081603 -1.391255 3.199720 44 1 0 -2.680970 4.504528 -1.146563 45 1 0 5.108603 -1.019395 2.261936 46 1 0 3.068354 -0.041288 -1.378721 47 1 0 7.236042 -0.286100 1.280157 48 1 0 5.216734 0.693702 -2.380217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098629 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122242 4.781453 7 N 5.972409 4.704379 6.520921 2.794752 1.352932 8 N 7.172575 4.918215 6.351549 4.797424 2.187009 9 N 9.349650 12.790720 15.768200 9.512657 11.010164 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691031 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118979 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304784 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222281 9.962091 4.401699 5.638656 19 C 6.514868 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970962 3.764665 6.074123 4.212975 1.341372 22 C 1.717605 5.978149 10.132129 5.149389 5.873150 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597606 11.121870 5.186146 6.576430 25 C 7.105463 5.327735 6.582118 4.035827 2.089622 26 C 4.709789 8.687757 12.422322 6.556203 7.718383 27 C 4.970124 8.011257 11.059073 4.883549 6.617683 28 C 6.082374 9.956506 13.524233 7.469596 8.721556 29 C 6.287466 9.370214 12.278943 6.048465 7.760944 30 C 6.764311 10.267098 13.463096 7.255030 8.744139 31 C 8.194884 11.660128 14.726880 8.480746 9.978675 32 H 2.772961 2.341070 6.045166 3.301370 4.109910 33 H 3.318804 3.870902 7.431225 2.584765 2.073611 34 H 3.408563 2.281847 6.347068 3.351357 2.059488 35 H 4.370560 4.965087 6.959021 2.509499 5.183328 36 H 4.781766 3.951891 5.468814 3.085941 5.178908 37 H 3.809008 4.631953 7.075531 3.833853 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864605 3.388143 6.100469 4.883939 2.130337 43 H 2.453821 6.789151 11.090150 6.193770 6.699910 44 H 8.045487 6.330036 7.073705 4.634140 3.130760 45 H 4.441693 8.666981 12.657844 7.060160 7.985164 46 H 4.893055 7.386579 10.135361 3.942120 5.942244 47 H 6.784520 10.817289 14.517733 8.512139 9.637979 48 H 7.108815 9.843571 12.398710 6.192857 8.047504 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630810 12.598799 0.000000 10 C 3.215015 2.983341 4.495783 10.344973 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543473 2.433346 3.607523 10.356034 1.545744 13 C 4.661412 3.415422 4.392580 11.794259 1.534859 14 C 3.023479 5.387402 7.021134 10.088724 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282520 4.641593 12.885324 2.569405 17 C 5.495087 3.710596 4.731086 12.199178 2.548880 18 C 1.379797 5.995188 7.735623 6.861010 4.432523 19 C 6.832973 5.202641 5.187317 14.186491 3.859096 20 C 6.827682 4.728601 5.264733 13.556321 3.840253 21 C 6.021346 2.196512 1.319623 12.187649 3.601377 22 C 2.309339 6.495596 7.940834 7.767780 4.814544 23 C 7.381508 5.363378 5.456896 14.468207 4.325069 24 C 2.456619 6.692314 8.566938 5.386746 5.534372 25 C 6.387550 1.319986 1.353158 11.659573 4.129271 26 C 3.740779 7.885844 9.651168 4.826643 6.826384 27 C 2.828670 6.456230 8.512976 4.829998 5.574924 28 C 4.874028 8.728340 10.560940 3.505542 7.917667 29 C 4.211916 7.456880 9.528367 3.508449 6.863785 30 C 5.066707 8.540226 10.508244 2.591493 7.937989 31 C 6.466827 9.667202 11.640339 1.157089 9.257722 32 H 3.324383 4.975821 6.088877 10.928999 2.141265 33 H 2.921896 2.735603 4.161717 9.370459 2.157146 34 H 4.010932 3.305702 3.916771 11.028452 2.189815 35 H 2.789732 5.287379 7.162960 9.298824 2.822640 36 H 4.059118 5.511305 6.980789 11.047459 2.769218 37 H 3.259912 6.392847 7.979887 10.142297 3.499807 38 H 3.770637 1.950290 4.081801 9.653528 1.941776 39 H 5.273534 3.574489 4.984766 11.504364 2.711061 40 H 7.560411 6.030731 5.727844 15.020424 4.719814 41 H 7.576273 5.313144 5.863320 13.978915 4.712511 42 H 6.363928 3.225817 2.147385 12.788546 4.007216 43 H 3.351265 7.356618 8.685045 7.736101 5.834638 44 H 7.100953 2.100451 2.148387 11.829704 4.965672 45 H 4.100863 8.318324 9.928673 5.628261 7.126469 46 H 2.444744 5.689899 7.832256 5.650219 4.780688 47 H 5.840290 9.688368 11.446315 3.484483 8.901485 48 H 4.840822 7.570359 9.703602 3.489456 7.181952 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675399 4.422626 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165402 21 C 4.900758 2.535537 3.615901 6.121881 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530792 7.036631 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166607 6.682104 8.333415 6.593436 4.727560 27 C 5.211160 5.747871 7.034553 5.380253 4.114445 28 C 7.354621 7.797377 9.430519 7.667553 5.972631 29 C 6.571057 7.010581 8.300520 6.648692 5.498392 30 C 7.532646 7.944712 9.420309 7.695677 6.299093 31 C 8.911415 9.267244 10.721581 9.006372 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416014 2.742485 3.769920 3.755746 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086878 2.874596 3.923981 6.397656 5.602759 43 H 4.950646 5.457031 7.195034 5.791827 3.496425 44 H 6.496963 4.463366 5.019268 7.290404 7.000796 45 H 6.353405 6.877778 8.607191 6.892682 4.856995 46 H 4.553382 5.128104 6.179794 4.627251 3.701630 47 H 8.295335 8.709897 10.418301 8.638852 6.870418 48 H 7.031991 7.427444 8.542409 6.982357 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310795 6.798869 4.487939 4.987974 22 C 6.646710 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249584 9.165302 25 C 4.861952 4.345265 7.250922 5.529778 5.066681 26 C 9.112487 9.156482 2.509589 10.475906 10.518601 27 C 8.083722 7.567617 2.480818 9.389349 8.941238 28 C 10.302030 10.145720 3.778048 11.659432 11.522391 29 C 9.400974 8.732632 3.759061 10.690189 10.097026 30 C 10.435953 9.960613 4.269542 11.761413 11.335889 31 C 11.783962 11.180477 5.703927 13.095583 12.546953 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888383 4.132013 4.740901 4.163710 5.122269 35 H 4.573336 3.848954 4.086573 5.597079 5.005702 36 H 3.398191 2.998778 5.344249 4.179510 3.846819 37 H 4.559791 4.625169 4.298079 5.519354 5.571653 38 H 4.022770 2.918534 4.926470 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660730 4.801614 7.060738 4.346276 5.358929 43 H 7.565811 8.337008 2.207954 8.900174 9.581539 44 H 5.748219 4.895788 7.966435 6.310732 5.522878 45 H 9.241570 9.551489 2.739008 10.604812 10.885634 46 H 7.313438 6.601668 2.664370 8.576626 7.966098 47 H 11.237188 11.178213 4.653450 12.602209 12.552812 48 H 9.734356 8.808966 4.626268 10.970957 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043303 8.835299 0.000000 24 C 7.775668 2.538227 9.791867 0.000000 25 C 2.087990 7.680935 5.595091 7.925376 0.000000 26 C 8.844709 3.029945 11.092072 1.398755 9.069896 27 C 7.889224 3.766726 9.742776 1.398227 7.678694 28 C 9.864787 4.410950 12.192865 2.419302 9.875400 29 C 9.015234 4.948613 10.974839 2.418631 8.610391 30 C 9.945676 5.212613 12.144152 2.795255 9.669856 31 C 11.167817 6.623555 13.418102 4.229659 10.739268 32 H 4.940909 4.218814 4.815519 5.690457 6.035509 33 H 3.203849 3.832669 6.120534 4.605627 3.871772 34 H 2.648081 4.578737 5.108107 5.994943 4.136968 35 H 6.393204 4.854219 5.749662 4.886783 6.519107 36 H 6.153586 5.777890 4.341758 6.391554 6.577655 37 H 7.003246 4.628221 5.943320 5.360815 7.591877 38 H 3.702624 5.675477 5.133693 5.598716 3.171079 39 H 4.708110 7.286803 3.369636 7.427932 4.306944 40 H 4.986892 8.486823 2.159289 9.959134 6.266775 41 H 5.781234 9.433179 2.138943 9.846515 5.544531 42 H 1.080659 6.923249 5.139256 8.155117 3.146953 43 H 7.607692 1.079181 9.805855 2.942459 8.489475 44 H 3.132014 8.509065 6.182849 8.500621 1.080530 45 H 9.029487 2.734908 11.337364 2.159061 9.482337 46 H 7.255387 4.024908 8.833425 2.140989 6.933421 47 H 10.735305 5.073702 13.185215 3.402323 10.807169 48 H 9.313718 5.888650 11.124702 3.401640 8.674791 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511006 8.384840 33 H 5.709588 4.866106 6.793971 6.099941 6.965707 34 H 7.037274 6.422642 8.245262 7.725878 8.553192 35 H 6.208869 4.685973 7.148636 5.868603 7.006720 36 H 7.673282 6.362461 8.730095 7.598724 8.701646 37 H 6.500621 5.568182 7.600428 6.816560 7.742320 38 H 6.934377 5.214790 7.774879 6.282918 7.495163 39 H 8.815331 7.018246 9.696783 8.090649 9.378232 40 H 11.126213 10.208074 12.358854 11.536319 12.551055 41 H 11.224213 9.494968 12.156477 10.573945 11.864473 42 H 9.154330 8.433573 10.255847 9.616196 10.469761 43 H 2.921025 4.307780 4.254801 5.307921 5.290331 44 H 9.644652 8.103566 10.338580 8.912530 10.006130 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282745 3.277210 0.000000 34 H 9.915853 2.613038 1.778631 0.000000 35 H 8.253174 3.057151 4.231621 4.726587 0.000000 36 H 9.984720 2.502766 4.713979 4.540448 1.774279 37 H 9.057415 2.480725 4.851979 4.875153 1.772862 38 H 8.660190 4.038193 2.586020 3.467530 3.459953 39 H 10.528900 4.291892 4.529121 4.591822 3.529978 40 H 13.912166 4.480256 6.133129 4.639569 6.470638 41 H 13.013090 5.771304 6.598840 6.124998 5.566012 42 H 11.739061 4.899318 3.588778 2.548361 6.825077 43 H 6.630670 5.153878 4.677166 5.364094 5.908644 44 H 10.977112 6.968151 4.766739 5.188991 7.119653 45 H 4.581282 6.841826 5.931460 7.069525 6.667502 46 H 4.598915 5.560684 4.360176 5.905381 3.838096 47 H 2.670947 8.953419 7.691482 9.091745 8.164369 48 H 2.672875 8.037528 6.577144 8.241436 6.090515 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680005 2.435972 0.000000 40 H 4.990797 6.172179 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790545 2.501493 4.290932 42 H 6.420795 7.176778 4.530114 5.371933 4.624066 43 H 6.813189 5.588185 6.670870 8.347798 9.325437 44 H 7.261055 8.340701 3.696197 4.694895 7.081781 45 H 7.979206 6.701708 7.471959 9.321990 11.165790 46 H 5.535909 4.965279 4.288087 5.996055 9.448513 47 H 9.713288 8.508962 8.810412 10.755610 13.263519 48 H 7.846787 7.236306 6.354715 8.060396 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477866 7.589892 0.000000 44 H 5.812865 4.161989 9.319747 0.000000 45 H 11.661207 9.215407 2.264165 10.139480 0.000000 46 H 8.474606 7.866768 4.773333 7.333012 4.286455 47 H 13.207979 11.078421 4.708020 11.277687 2.455119 48 H 10.516630 10.006910 6.327837 8.855396 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993575829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000001018 -0.000000693 2 9 0.000000133 -0.000000849 -0.000000229 3 9 -0.000000018 0.000000207 -0.000000073 4 8 -0.000000064 0.000000442 0.000000149 5 7 -0.000000096 -0.000000448 0.000000946 6 7 0.000000028 0.000000001 -0.000000394 7 7 -0.000000035 0.000000129 0.000001169 8 7 -0.000000111 -0.000000458 0.000001629 9 7 -0.000000080 0.000001031 0.000000019 10 6 0.000000026 -0.000000027 -0.000000005 11 6 0.000000096 -0.000000154 -0.000000512 12 6 0.000000020 -0.000000491 0.000000433 13 6 0.000000008 0.000000033 0.000000011 14 6 0.000000069 0.000000317 -0.000000912 15 6 0.000000118 -0.000000298 -0.000000533 16 6 0.000000040 -0.000000394 -0.000000103 17 6 -0.000000075 0.000000520 0.000000068 18 6 0.000000093 -0.000000298 -0.000000532 19 6 0.000000074 -0.000000332 -0.000000135 20 6 -0.000000078 0.000000592 0.000000057 21 6 -0.000000097 -0.000000569 0.000001157 22 6 0.000000171 -0.000000798 -0.000000584 23 6 -0.000000019 0.000000159 -0.000000048 24 6 0.000000020 -0.000000001 -0.000000368 25 6 -0.000000331 0.000000037 0.000001674 26 6 0.000000114 -0.000000196 -0.000000407 27 6 0.000000002 0.000000452 -0.000000226 28 6 0.000000058 0.000000104 -0.000000367 29 6 -0.000000016 0.000000710 -0.000000065 30 6 -0.000000053 0.000000519 -0.000000172 31 6 -0.000000238 0.000000783 0.000000043 32 1 0.000000134 -0.000000453 -0.000000695 33 1 -0.000000019 -0.000000444 0.000000449 34 1 0.000000059 -0.000000840 0.000000286 35 1 0.000000015 0.000000642 -0.000000782 36 1 0.000000056 0.000000450 -0.000000932 37 1 0.000000125 0.000000217 -0.000001304 38 1 -0.000000121 0.000000482 0.000000555 39 1 -0.000000120 0.000000849 0.000000167 40 1 0.000000104 -0.000000670 -0.000000233 41 1 -0.000000124 0.000000960 0.000000131 42 1 -0.000000003 -0.000001067 0.000001066 43 1 0.000000219 -0.000001121 -0.000000625 44 1 -0.000000248 0.000000297 0.000001911 45 1 0.000000134 -0.000000585 -0.000000552 46 1 -0.000000039 0.000000603 -0.000000135 47 1 0.000000040 -0.000000107 -0.000000369 48 1 -0.000000140 0.000001080 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000087 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 42 74 76 119 131 DE= -1.36D-12 DEPred=-3.60D-11 R= 3.79D-02 Trust test= 3.79D-02 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00303 0.00317 0.00345 0.00454 0.00611 Eigenvalues --- 0.00927 0.01024 0.01195 0.01564 0.01724 Eigenvalues --- 0.01860 0.01962 0.02029 0.02106 0.02129 Eigenvalues --- 0.02174 0.02194 0.02201 0.02216 0.02232 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02305 Eigenvalues --- 0.02307 0.02317 0.02382 0.02394 0.02532 Eigenvalues --- 0.02581 0.02962 0.03165 0.03952 0.04683 Eigenvalues --- 0.04949 0.05201 0.05490 0.05605 0.05688 Eigenvalues --- 0.05836 0.06123 0.06571 0.06636 0.06857 Eigenvalues --- 0.07527 0.08382 0.08746 0.09437 0.12479 Eigenvalues --- 0.14212 0.14969 0.15420 0.15985 0.15992 Eigenvalues --- 0.16002 0.16003 0.16014 0.16025 0.16028 Eigenvalues --- 0.16044 0.16123 0.16180 0.16906 0.17264 Eigenvalues --- 0.17992 0.19595 0.21109 0.21967 0.22205 Eigenvalues --- 0.22868 0.23090 0.23182 0.24102 0.24208 Eigenvalues --- 0.24403 0.24775 0.24892 0.25062 0.25350 Eigenvalues --- 0.25690 0.25951 0.26338 0.27092 0.27604 Eigenvalues --- 0.28682 0.28905 0.29598 0.30635 0.31993 Eigenvalues --- 0.32548 0.32894 0.34389 0.34604 0.34689 Eigenvalues --- 0.34782 0.34901 0.35052 0.35206 0.35414 Eigenvalues --- 0.35525 0.35564 0.35619 0.35664 0.35720 Eigenvalues --- 0.35824 0.35889 0.36007 0.36044 0.36288 Eigenvalues --- 0.37402 0.40806 0.42283 0.42728 0.42998 Eigenvalues --- 0.43480 0.44675 0.45520 0.46518 0.46758 Eigenvalues --- 0.47059 0.47270 0.47921 0.48159 0.48673 Eigenvalues --- 0.49592 0.49986 0.51044 0.51492 0.52570 Eigenvalues --- 0.53767 0.54384 0.55490 0.56733 0.62125 Eigenvalues --- 0.63603 0.67753 1.30565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.18917544D-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: 0.44407 0.55593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 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3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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=-2.804070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759741 2.566663 2 9 0 -3.543444 -1.055017 1.754648 3 9 0 -7.013409 -1.082257 -1.381405 4 8 0 -0.862332 0.244484 -1.287213 5 7 0 -2.099027 2.037832 0.691484 6 7 0 1.536901 -1.035411 0.247049 7 7 0 -1.809554 2.731371 -0.433519 8 7 0 -3.459848 3.749819 0.707991 9 7 0 8.612175 1.017426 -1.643656 10 6 0 -1.548992 -0.227374 -0.153786 11 6 0 -0.892898 -1.582424 0.254264 12 6 0 -1.400886 0.801086 0.990617 13 6 0 -3.031320 -0.457728 -0.478491 14 6 0 -0.803448 -2.536939 -0.940218 15 6 0 0.470511 -1.411105 0.874465 16 6 0 -3.957855 -0.859285 0.478596 17 6 0 -3.517295 -0.278523 -1.772414 18 6 0 2.641098 -0.992000 1.073310 19 6 0 -5.295856 -1.076206 0.211073 20 6 0 -4.853220 -0.484079 -2.093819 21 6 0 -3.086816 2.660110 1.352030 22 6 0 2.395865 -1.350545 2.367407 23 6 0 -5.720541 -0.879302 -1.091546 24 6 0 3.935183 -0.570503 0.506054 25 6 0 -2.652985 3.745243 -0.378281 26 6 0 5.119436 -0.637633 1.247372 27 6 0 3.985960 -0.089379 -0.805807 28 6 0 6.322552 -0.229858 0.699576 29 6 0 5.185193 0.320027 -1.363226 30 6 0 6.361201 0.252940 -0.611903 31 6 0 7.606802 0.676016 -1.183744 32 1 0 -1.543582 -2.021500 1.015016 33 1 0 -0.341150 1.025305 1.121044 34 1 0 -1.805790 0.414221 1.924122 35 1 0 -0.140024 -2.123278 -1.698992 36 1 0 -1.788609 -2.697626 -1.382202 37 1 0 -0.408845 -3.503374 -0.619125 38 1 0 -1.035541 1.201919 -1.363737 39 1 0 -2.814128 0.022696 -2.538477 40 1 0 -5.978575 -1.386722 0.991354 41 1 0 -5.223751 -0.343243 -3.101749 42 1 0 -3.491581 2.291189 2.283634 43 1 0 3.081601 -1.391255 3.199718 44 1 0 -2.680978 4.504531 -1.146554 45 1 0 5.108596 -1.019356 2.261952 46 1 0 3.068364 -0.041323 -1.378735 47 1 0 7.236036 -0.286067 1.280172 48 1 0 5.216746 0.693660 -2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098626 3.575244 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704129 3.122245 4.781455 7 N 5.972408 4.704379 6.520917 2.794751 1.352932 8 N 7.172571 4.918224 6.351561 4.797427 2.187009 9 N 9.349651 12.790722 15.768206 9.512664 11.010175 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355016 2.390539 3.840854 12 C 3.691028 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118977 6.393306 2.803603 5.026878 15 C 1.748576 4.124724 7.823435 3.031551 4.304785 16 C 5.218954 1.355860 3.584093 3.730771 3.448747 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222278 9.962091 4.401702 5.638657 19 C 6.514864 2.335384 2.342224 4.862635 4.488624 20 C 7.391055 4.105140 2.351971 4.136255 4.658705 21 C 5.970956 3.764675 6.074134 4.212978 1.341372 22 C 1.717605 5.978144 10.132127 5.149390 5.873148 23 C 7.476085 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597605 11.121872 5.186151 6.576433 25 C 7.105460 5.327739 6.582121 4.035828 2.089622 26 C 4.709789 8.687752 12.422322 6.556204 7.718376 27 C 4.970124 8.011261 11.059079 4.883559 6.617701 28 C 6.082373 9.956503 13.524234 7.469598 8.721552 29 C 6.287467 9.370218 12.278950 6.048474 7.760962 30 C 6.764311 10.267098 13.463100 7.255036 8.744147 31 C 8.194884 11.660129 14.726885 8.480752 9.978684 32 H 2.772961 2.341067 6.045165 3.301370 4.109911 33 H 3.318801 3.870902 7.431225 2.584766 2.073611 34 H 3.408560 2.281847 6.347066 3.351357 2.059489 35 H 4.370561 4.965086 6.959023 2.509499 5.183329 36 H 4.781767 3.951890 5.468815 3.085939 5.178908 37 H 3.809010 4.631950 7.075531 3.833853 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873602 40 H 6.910528 2.573424 2.606447 5.833408 5.183473 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864599 3.388157 6.100485 4.883943 2.130337 43 H 2.453821 6.789146 11.090148 6.193771 6.699908 44 H 8.045485 6.330039 7.073705 4.634140 3.130760 45 H 4.441693 8.666973 12.657843 7.060159 7.985148 46 H 4.893056 7.386587 10.135368 3.942135 5.942274 47 H 6.784519 10.817283 14.517734 8.512140 9.637970 48 H 7.108815 9.843578 12.398718 6.192870 8.047531 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630826 12.598808 0.000000 10 C 3.215017 2.983340 4.495787 10.344978 0.000000 11 C 2.490623 4.463422 5.935311 10.035325 1.559848 12 C 3.543474 2.433346 3.607524 10.356042 1.545744 13 C 4.661413 3.415419 4.392588 11.794264 1.534859 14 C 3.023479 5.387401 7.021138 10.088721 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556739 16 C 5.502453 4.282519 4.641603 12.885328 2.569405 17 C 5.495090 3.710591 4.731094 12.199185 2.548880 18 C 1.379797 5.995191 7.735622 6.861010 4.432524 19 C 6.832973 5.202638 5.187328 14.186495 3.859096 20 C 6.827685 4.728596 5.264743 13.556328 3.840253 21 C 6.021347 2.196512 1.319623 12.187656 3.601381 22 C 2.309339 6.495597 7.940829 7.767781 4.814544 23 C 7.381509 5.363375 5.456907 14.468212 4.325069 24 C 2.456619 6.692321 8.566939 5.386746 5.534375 25 C 6.387553 1.319986 1.353158 11.659588 4.129272 26 C 3.740779 7.885841 9.651155 4.826644 6.826383 27 C 2.828669 6.456253 8.512995 4.829998 5.574932 28 C 4.874028 8.728340 10.560931 3.505542 7.917667 29 C 4.211915 7.456903 9.528386 3.508449 6.863792 30 C 5.066707 8.540239 10.508249 2.591493 7.937993 31 C 6.466827 9.667217 11.640347 1.157089 9.257727 32 H 3.324383 4.975819 6.088881 10.928998 2.141265 33 H 2.921898 2.735606 4.161715 9.370467 2.157146 34 H 4.010934 3.305702 3.916771 11.028458 2.189815 35 H 2.789733 5.287378 7.162965 9.298821 2.822641 36 H 4.059118 5.511301 6.980794 11.047456 2.769217 37 H 3.259913 6.392846 7.979892 10.142293 3.499807 38 H 3.770641 1.950288 4.081803 9.653539 1.941776 39 H 5.273538 3.574484 4.984772 11.504373 2.711062 40 H 7.560410 6.030729 5.727856 15.020426 4.719813 41 H 7.576276 5.313139 5.863329 13.978924 4.712511 42 H 6.363927 3.225817 2.147385 12.788549 4.007222 43 H 3.351265 7.356620 8.685039 7.736102 5.834638 44 H 7.100957 2.100451 2.148387 11.829722 4.965673 45 H 4.100865 8.318311 9.928648 5.628261 7.126465 46 H 2.444742 5.689934 7.832288 5.650219 4.780700 47 H 5.840291 9.688363 11.446297 3.484483 8.901484 48 H 4.840821 7.570392 9.703634 3.489457 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157090 3.091454 1.391306 3.844196 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422627 5.905071 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862195 5.814054 20 C 4.733287 4.804582 2.435015 4.684622 6.165403 21 C 4.900761 2.535537 3.615909 6.121886 5.427470 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939408 5.530795 7.036633 5.330403 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157396 26 C 6.166609 6.682099 8.333415 6.593442 4.727561 27 C 5.211160 5.747885 7.034560 5.380246 4.114445 28 C 7.354622 7.797375 9.430519 7.667557 5.972631 29 C 6.571056 7.010594 8.300527 6.648685 5.498391 30 C 7.532646 7.944718 9.420313 7.695675 6.299093 31 C 8.911415 9.267251 10.721586 9.006369 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834566 4.233022 3.100829 35 H 2.162071 4.168414 3.552925 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769920 3.755747 39 H 3.750592 3.880419 2.126387 3.626155 4.949022 40 H 5.142540 5.073632 3.421957 5.642332 6.450192 41 H 5.617355 5.715876 3.420722 5.387355 7.026751 42 H 5.086882 2.874596 3.923992 6.397663 5.602759 43 H 4.950645 5.457030 7.195033 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353407 6.877765 8.607188 6.892692 4.856997 46 H 4.553380 5.128127 6.179804 4.627237 3.701629 47 H 8.295336 8.709890 10.418300 8.638858 6.870418 48 H 7.031989 7.427464 8.542418 6.982345 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821510 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729308 4.310803 6.798867 4.487950 4.987983 22 C 6.646707 7.297453 1.365057 7.992973 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798468 1.474481 9.249585 9.165306 25 C 4.861955 4.345266 7.250924 5.529781 5.066682 26 C 9.112484 9.156484 2.509589 10.475904 10.518603 27 C 8.083727 7.567624 2.480818 9.389354 8.941245 28 C 10.302029 10.145723 3.778048 11.659431 11.522394 29 C 9.400979 8.732640 3.759061 10.690194 10.097033 30 C 10.435955 9.960619 4.269542 11.761415 11.335895 31 C 11.783965 11.180484 5.703928 13.095586 12.546960 32 H 2.732619 3.834485 4.309851 3.952147 4.793978 33 H 4.128556 4.489985 3.600777 5.458343 5.742156 34 H 2.888382 4.132012 4.740902 4.163708 5.122267 35 H 4.573336 3.848958 4.086573 5.597080 5.005705 36 H 3.398190 2.998779 5.344250 4.179510 3.846820 37 H 4.559789 4.625170 4.298080 5.519352 5.571654 38 H 4.022770 2.918533 4.926474 5.081354 4.236777 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660746 4.801625 7.060734 4.346293 5.358942 43 H 7.565807 8.337008 2.207954 8.900170 9.581539 44 H 5.748221 4.895787 7.966438 6.310734 5.522877 45 H 9.241565 9.551489 2.739008 10.604807 10.885634 46 H 7.313446 6.601678 2.664370 8.576633 7.966107 47 H 11.237185 11.178215 4.653450 12.602207 12.552814 48 H 9.734364 8.808976 4.626268 10.970965 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868489 0.000000 23 C 5.043313 8.835298 0.000000 24 C 7.775667 2.538227 9.791869 0.000000 25 C 2.087989 7.680934 5.595093 7.925381 0.000000 26 C 8.844696 3.029944 11.092072 1.398755 9.069889 27 C 7.889240 3.766726 9.742781 1.398227 7.678716 28 C 9.864777 4.410949 12.192867 2.419302 9.875397 29 C 9.015250 4.948614 10.974846 2.418631 8.610415 30 C 9.945679 5.212613 12.144156 2.795255 9.669866 31 C 11.167822 6.623555 13.418107 4.229659 10.739281 32 H 4.940913 4.218813 4.815518 5.690456 6.035509 33 H 3.203846 3.832667 6.120534 4.605630 3.871772 34 H 2.648081 4.578735 5.108105 5.994945 4.136968 35 H 6.393209 4.854220 5.749665 4.886783 6.519109 36 H 6.153592 5.777891 4.341759 6.391554 6.577656 37 H 7.003250 4.628223 5.943320 5.360815 7.591878 38 H 3.702626 5.675479 5.133693 5.598722 3.171079 39 H 4.708115 7.286805 3.369636 7.427937 4.306944 40 H 4.986903 8.486819 2.159289 9.959133 6.266779 41 H 5.781242 9.433180 2.138943 9.846520 5.544531 42 H 1.080659 6.923241 5.139272 8.155114 3.146952 43 H 7.607686 1.079181 9.805853 2.942459 8.489474 44 H 3.132014 8.509064 6.182849 8.500627 1.080530 45 H 9.029463 2.734906 11.337362 2.159061 9.482318 46 H 7.255416 4.024910 8.833433 2.140989 6.933456 47 H 10.735288 5.073702 13.185215 3.402323 10.807158 48 H 9.313745 5.888651 11.124710 3.401640 8.674827 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709581 4.866122 6.793967 6.099957 6.965713 34 H 7.037269 6.422654 8.245259 7.725890 8.553197 35 H 6.208874 4.685964 7.148640 5.868595 7.006718 36 H 7.673287 6.362455 8.730099 7.598717 8.701644 37 H 6.500629 5.568170 7.600434 6.816549 7.742317 38 H 6.934377 5.214806 7.774881 6.282934 7.495172 39 H 8.815335 7.018254 9.696788 8.090658 9.378239 40 H 11.126210 10.208077 12.358852 11.536324 12.551056 41 H 11.224217 9.494975 12.156481 10.573953 11.864480 42 H 9.154313 8.433585 10.255834 9.616208 10.469762 43 H 2.921023 4.307781 4.254800 5.307923 5.290332 44 H 9.644646 8.103590 10.338578 8.912556 10.006142 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282752 3.277210 0.000000 34 H 9.915859 2.613038 1.778631 0.000000 35 H 8.253171 3.057151 4.231622 4.726588 0.000000 36 H 9.984718 2.502766 4.713978 4.540448 1.774279 37 H 9.057411 2.480725 4.851979 4.875153 1.772862 38 H 8.660200 4.038193 2.586021 3.467530 3.459954 39 H 10.528908 4.291892 4.529121 4.591821 3.529982 40 H 13.912168 4.480254 6.133128 4.639568 6.470638 41 H 13.013098 5.771303 6.598840 6.124996 5.566016 42 H 11.739063 4.899324 3.588774 2.548361 6.825083 43 H 6.630671 5.153877 4.677165 5.364092 5.908645 44 H 10.977128 6.968151 4.766740 5.188991 7.119655 45 H 4.581282 6.841828 5.931444 7.069512 6.667512 46 H 4.598915 5.560682 4.360203 5.905401 3.838079 47 H 2.670947 8.953420 7.691474 9.091738 8.164375 48 H 2.672875 8.037526 6.577166 8.241453 6.090502 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128708 4.680007 2.435970 0.000000 40 H 4.990797 6.172176 6.056493 4.945695 0.000000 41 H 4.505569 6.271616 4.790544 2.501493 4.290932 42 H 6.420805 7.176784 4.530117 5.371941 4.624084 43 H 6.813189 5.588186 6.670872 8.347800 9.325432 44 H 7.261054 8.340702 3.696197 4.694893 7.081783 45 H 7.979216 6.701724 7.471954 9.321992 11.165784 46 H 5.535896 4.965258 4.288113 5.996066 9.448520 47 H 9.713294 8.508972 8.810412 10.755614 13.263515 48 H 7.846776 7.236288 6.354737 8.060408 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477866 7.589883 0.000000 44 H 5.812864 4.161989 9.319747 0.000000 45 H 11.661209 9.215379 2.264161 10.139462 0.000000 46 H 8.474615 7.866793 4.773335 7.333050 4.286455 47 H 13.207983 11.078400 4.708018 11.277677 2.455118 48 H 10.516641 10.006932 6.327840 8.855436 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989782181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2430 767. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000000963 -0.000000673 2 9 0.000000112 -0.000000845 -0.000000210 3 9 0.000000019 0.000000216 -0.000000061 4 8 -0.000000094 0.000000449 0.000000206 5 7 -0.000000038 -0.000000366 0.000001006 6 7 -0.000000066 -0.000000081 -0.000000412 7 7 -0.000000132 0.000000060 0.000001202 8 7 -0.000000225 -0.000000558 0.000001599 9 7 -0.000000187 0.000001045 0.000000079 10 6 0.000000011 -0.000000019 -0.000000007 11 6 0.000000107 -0.000000156 -0.000000500 12 6 -0.000000002 -0.000000428 0.000000418 13 6 0.000000015 0.000000044 0.000000014 14 6 0.000000093 0.000000354 -0.000000898 15 6 0.000000186 -0.000000290 -0.000000616 16 6 0.000000009 -0.000000369 -0.000000135 17 6 -0.000000072 0.000000505 0.000000082 18 6 0.000000018 -0.000000271 -0.000000564 19 6 0.000000092 -0.000000314 -0.000000136 20 6 -0.000000086 0.000000567 0.000000076 21 6 -0.000000089 -0.000000674 0.000001187 22 6 0.000000163 -0.000000853 -0.000000524 23 6 -0.000000048 0.000000145 -0.000000067 24 6 0.000000077 -0.000000032 -0.000000366 25 6 -0.000000146 0.000000138 0.000001613 26 6 0.000000098 -0.000000292 -0.000000445 27 6 -0.000000056 0.000000525 -0.000000171 28 6 0.000000063 -0.000000035 -0.000000314 29 6 -0.000000126 0.000000820 -0.000000090 30 6 -0.000000090 0.000000515 -0.000000101 31 6 0.000000069 0.000000826 -0.000000111 32 1 0.000000131 -0.000000476 -0.000000681 33 1 0.000000004 -0.000000471 0.000000441 34 1 0.000000079 -0.000000812 0.000000258 35 1 0.000000012 0.000000639 -0.000000775 36 1 0.000000059 0.000000448 -0.000000931 37 1 0.000000132 0.000000223 -0.000001306 38 1 -0.000000120 0.000000468 0.000000534 39 1 -0.000000106 0.000000845 0.000000160 40 1 0.000000100 -0.000000653 -0.000000244 41 1 -0.000000125 0.000000949 0.000000137 42 1 -0.000000002 -0.000001070 0.000001057 43 1 0.000000228 -0.000001105 -0.000000602 44 1 -0.000000257 0.000000317 0.000001900 45 1 0.000000150 -0.000000691 -0.000000600 46 1 -0.000000076 0.000000715 -0.000000092 47 1 0.000000078 -0.000000200 -0.000000426 48 1 -0.000000137 0.000001215 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000071 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 42 74 76 119 132 DE= 1.64D-11 DEPred=-2.80D-11 R=-5.84D-01 Trust test=-5.84D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00104 0.00322 0.00346 0.00453 0.00659 Eigenvalues --- 0.00948 0.01071 0.01210 0.01560 0.01757 Eigenvalues --- 0.01863 0.01975 0.02031 0.02107 0.02128 Eigenvalues --- 0.02174 0.02193 0.02201 0.02216 0.02232 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02306 0.02320 0.02383 0.02471 0.02530 Eigenvalues --- 0.02581 0.02970 0.03216 0.03962 0.04944 Eigenvalues --- 0.05019 0.05189 0.05493 0.05608 0.05688 Eigenvalues --- 0.05854 0.06241 0.06573 0.06716 0.07469 Eigenvalues --- 0.08429 0.08657 0.09019 0.09444 0.12373 Eigenvalues --- 0.14214 0.15143 0.15476 0.15985 0.15990 Eigenvalues --- 0.16002 0.16004 0.16013 0.16024 0.16028 Eigenvalues --- 0.16048 0.16122 0.16179 0.16959 0.17321 Eigenvalues --- 0.18025 0.19576 0.20848 0.21976 0.22213 Eigenvalues --- 0.22901 0.23092 0.23257 0.24142 0.24227 Eigenvalues --- 0.24463 0.24747 0.24904 0.25078 0.25337 Eigenvalues --- 0.25715 0.25961 0.26347 0.27114 0.27798 Eigenvalues --- 0.28666 0.28918 0.29585 0.30784 0.31960 Eigenvalues --- 0.32533 0.32952 0.34397 0.34600 0.34695 Eigenvalues --- 0.34781 0.34903 0.35048 0.35180 0.35402 Eigenvalues --- 0.35522 0.35563 0.35625 0.35663 0.35716 Eigenvalues --- 0.35814 0.35885 0.36011 0.36054 0.36283 Eigenvalues --- 0.37345 0.40821 0.42220 0.42782 0.43005 Eigenvalues --- 0.43486 0.44660 0.45597 0.46513 0.46852 Eigenvalues --- 0.47078 0.47283 0.47925 0.48164 0.48825 Eigenvalues --- 0.49594 0.49984 0.50827 0.51499 0.52629 Eigenvalues --- 0.53787 0.54323 0.55329 0.56740 0.62051 Eigenvalues --- 0.63709 0.67868 1.30700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.28858881D-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: 0.61672 0.38328 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 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 -0.00000 -0.00000 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2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 -0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 -0.00000 0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 -0.00000 -0.00000 -0.00000 3.13124 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79977 D6 -0.71853 0.00000 0.00000 0.00000 0.00001 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 -0.00000 -0.00000 -0.00001 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 -0.00000 -0.00001 -0.00001 -0.99011 D11 1.09651 -0.00000 -0.00000 -0.00001 -0.00001 1.09650 D12 -3.12425 -0.00000 -0.00000 -0.00001 -0.00001 -3.12426 D13 2.11076 -0.00000 -0.00000 -0.00002 -0.00002 2.11074 D14 -2.08581 -0.00000 -0.00000 -0.00002 -0.00002 -2.08583 D15 -0.02339 -0.00000 -0.00000 -0.00002 -0.00002 -0.02341 D16 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00001 0.00001 -3.11066 D19 0.03582 0.00000 0.00000 0.00001 0.00001 0.03583 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 -0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 -0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 -0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 -0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 0.00000 -0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 0.00000 -0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 -0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 -0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 -0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 -0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 -0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 -0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 -0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17368 -0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 0.00000 -0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 -0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 -0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 -0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 -0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 -0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 -0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 -0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 -0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 0.00000 0.00000 0.00000 0.00000 1.94783 D64 -1.22014 0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 0.00000 0.00000 0.00000 0.00000 -2.15826 D66 0.95696 0.00000 0.00000 0.00000 0.00000 0.95696 D67 -0.09073 0.00000 0.00000 0.00000 0.00000 -0.09072 D68 3.02449 -0.00000 0.00000 0.00000 0.00000 3.02450 D69 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 -0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 -0.00000 0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 -0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 -0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D89 -3.02258 0.00000 0.00001 0.00000 0.00001 -3.02257 D90 0.11997 0.00000 0.00001 0.00000 0.00001 0.11998 D91 0.12572 0.00000 0.00001 0.00000 0.00001 0.12573 D92 -3.01492 0.00000 0.00001 0.00000 0.00001 -3.01491 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.620150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759746 2.566666 2 9 0 -3.543447 -1.055010 1.754650 3 9 0 -7.013407 -1.082250 -1.381407 4 8 0 -0.862329 0.244480 -1.287210 5 7 0 -2.099023 2.037832 0.691484 6 7 0 1.536900 -1.035413 0.247052 7 7 0 -1.809539 2.731374 -0.433515 8 7 0 -3.459855 3.749810 0.707974 9 7 0 8.612168 1.017439 -1.643659 10 6 0 -1.548991 -0.227376 -0.153783 11 6 0 -0.892899 -1.582426 0.254269 12 6 0 -1.400884 0.801086 0.990619 13 6 0 -3.031319 -0.457727 -0.478489 14 6 0 -0.803451 -2.536943 -0.940211 15 6 0 0.470511 -1.411108 0.874469 16 6 0 -3.957856 -0.859280 0.478598 17 6 0 -3.517292 -0.278525 -1.772413 18 6 0 2.641098 -0.992003 1.073311 19 6 0 -5.295856 -1.076199 0.211074 20 6 0 -4.853216 -0.484078 -2.093819 21 6 0 -3.086826 2.660102 1.352016 22 6 0 2.395868 -1.350550 2.367408 23 6 0 -5.720540 -0.879297 -1.091547 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652977 3.745241 -0.378287 26 6 0 5.119438 -0.637644 1.247366 27 6 0 3.985955 -0.089368 -0.805803 28 6 0 6.322553 -0.229865 0.699569 29 6 0 5.185186 0.320041 -1.363223 30 6 0 6.361198 0.252945 -0.611905 31 6 0 7.606797 0.676025 -1.183747 32 1 0 -1.543583 -2.021500 1.015022 33 1 0 -0.341147 1.025304 1.121045 34 1 0 -1.805789 0.414223 1.924124 35 1 0 -0.140027 -2.123284 -1.698986 36 1 0 -1.788613 -2.697630 -1.382194 37 1 0 -0.408848 -3.503378 -0.619117 38 1 0 -1.035532 1.201916 -1.363733 39 1 0 -2.814123 0.022692 -2.538476 40 1 0 -5.978578 -1.386711 0.991355 41 1 0 -5.223746 -0.343244 -3.101750 42 1 0 -3.491601 2.291177 2.283614 43 1 0 3.081605 -1.391261 3.199718 44 1 0 -2.680964 4.504530 -1.146558 45 1 0 5.108601 -1.019377 2.261942 46 1 0 3.068357 -0.041306 -1.378727 47 1 0 7.236039 -0.286081 1.280162 48 1 0 5.216736 0.693684 -2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098630 3.575242 6.179236 2.942915 0.000000 6 N 2.557510 5.299355 8.704127 3.122241 4.781452 7 N 5.972409 4.704382 6.520925 2.794753 1.352932 8 N 7.172578 4.918213 6.351539 4.797421 2.187009 9 N 9.349651 12.790720 15.768199 9.512656 11.010164 10 C 3.871295 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355017 2.390539 3.840854 12 C 3.691032 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031549 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611619 3.608557 2.749142 3.667121 18 C 2.536731 6.222282 9.962091 4.401699 5.638655 19 C 6.514869 2.335384 2.342224 4.862634 4.488622 20 C 7.391057 4.105140 2.351971 4.136254 4.658704 21 C 5.970965 3.764661 6.074113 4.212972 1.341372 22 C 1.717605 5.978150 10.132130 5.149389 5.873151 23 C 7.476089 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597606 11.121870 5.186145 6.576429 25 C 7.105464 5.327736 6.582118 4.035826 2.089622 26 C 4.709789 8.687756 12.422321 6.556200 7.718378 27 C 4.970124 8.011259 11.059073 4.883550 6.617688 28 C 6.082374 9.956506 13.524232 7.469593 8.721551 29 C 6.287467 9.370215 12.278943 6.048465 7.760949 30 C 6.764311 10.267098 13.463095 7.255029 8.744139 31 C 8.194885 11.660128 14.726879 8.480744 9.978674 32 H 2.772961 2.341070 6.045167 3.301370 4.109910 33 H 3.318805 3.870902 7.431225 2.584765 2.073611 34 H 3.408565 2.281846 6.347067 3.351357 2.059489 35 H 4.370560 4.965086 6.959020 2.509499 5.183328 36 H 4.781766 3.951890 5.468814 3.085941 5.178908 37 H 3.809007 4.631953 7.075532 3.833853 5.939644 38 H 5.231710 4.594308 6.399431 0.975981 2.460423 39 H 6.470620 4.486010 4.493740 2.329024 3.873602 40 H 6.910535 2.573424 2.606447 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760244 5.460955 42 H 5.864611 3.388135 6.100452 4.883935 2.130337 43 H 2.453821 6.789152 11.090151 6.193770 6.699912 44 H 8.045487 6.330038 7.073707 4.634139 3.130760 45 H 4.441694 8.666980 12.657844 7.060157 7.985155 46 H 4.893055 7.386582 10.135361 3.942124 5.942255 47 H 6.784520 10.817287 14.517732 8.512136 9.637971 48 H 7.108815 9.843573 12.398709 6.192859 8.047512 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630805 12.598801 0.000000 10 C 3.215014 2.983343 4.495780 10.344972 0.000000 11 C 2.490622 4.463423 5.935306 10.035324 1.559847 12 C 3.543473 2.433345 3.607523 10.356034 1.545744 13 C 4.661411 3.415426 4.392575 11.794258 1.534859 14 C 3.023479 5.387404 7.021130 10.088724 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502452 4.282524 4.641588 12.885324 2.569405 17 C 5.495086 3.710600 4.731079 12.199176 2.548880 18 C 1.379797 5.995184 7.735625 6.861010 4.432523 19 C 6.832973 5.202645 5.187309 14.186490 3.859096 20 C 6.827682 4.728606 5.264724 13.556319 3.840253 21 C 6.021347 2.196512 1.319623 12.187653 3.601374 22 C 2.309339 6.495593 7.940837 7.767781 4.814544 23 C 7.381508 5.363383 5.456887 14.468205 4.325069 24 C 2.456619 6.692310 8.566940 5.386746 5.534372 25 C 6.387548 1.319986 1.353158 11.659570 4.129270 26 C 3.740779 7.885834 9.651164 4.826644 6.826382 27 C 2.828670 6.456232 8.512984 4.829998 5.574926 28 C 4.874028 8.728330 10.560937 3.505542 7.917665 29 C 4.211915 7.456881 9.528374 3.508449 6.863785 30 C 5.066707 8.540221 10.508246 2.591493 7.937989 31 C 6.466827 9.667197 11.640342 1.157089 9.257721 32 H 3.324383 4.975822 6.088875 10.928999 2.141265 33 H 2.921897 2.735601 4.161719 9.370460 2.157146 34 H 4.010933 3.305702 3.916771 11.028453 2.189815 35 H 2.789733 5.287380 7.162957 9.298824 2.822640 36 H 4.059119 5.511308 6.980784 11.047459 2.769218 37 H 3.259913 6.392849 7.979884 10.142298 3.499807 38 H 3.770634 1.950291 4.081798 9.653524 1.941776 39 H 5.273533 3.574494 4.984759 11.504362 2.711061 40 H 7.560411 6.030735 5.727837 15.020423 4.719814 41 H 7.576272 5.313149 5.863310 13.978913 4.712511 42 H 6.363930 3.225817 2.147385 12.788554 4.007212 43 H 3.351265 7.356616 8.685050 7.736102 5.834639 44 H 7.100951 2.100451 2.148387 11.829698 4.965672 45 H 4.100864 8.318310 9.928666 5.628261 7.126466 46 H 2.444742 5.689907 7.832269 5.650219 4.780691 47 H 5.840291 9.688355 11.446309 3.484483 8.901483 48 H 4.840821 7.570364 9.703614 3.489456 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422627 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733287 4.804582 2.435015 4.684620 6.165403 21 C 4.900756 2.535537 3.615894 6.121878 5.427471 22 C 3.916007 4.576070 6.192788 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517450 24 C 4.939407 5.530792 7.036631 5.330403 3.584172 25 C 5.646418 3.479898 4.221152 6.572849 6.157395 26 C 6.166608 6.682101 8.333414 6.593440 4.727560 27 C 5.211160 5.747875 7.034554 5.380250 4.114445 28 C 7.354621 7.797374 9.430517 7.667556 5.972631 29 C 6.571056 7.010585 8.300520 6.648689 5.498391 30 C 7.532646 7.944712 9.420309 7.695677 6.299093 31 C 8.911415 9.267245 10.721580 9.006372 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742487 3.769921 3.755744 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617354 5.715877 3.420722 5.387354 7.026749 42 H 5.086874 2.874596 3.923971 6.397651 5.602761 43 H 4.950646 5.457033 7.195035 5.791826 3.496425 44 H 6.496963 4.463365 5.019269 7.290404 7.000794 45 H 6.353406 6.877772 8.607189 6.892688 4.856996 46 H 4.553380 5.128113 6.179796 4.627245 3.701629 47 H 8.295336 8.709892 10.418299 8.638856 6.870418 48 H 7.031989 7.427451 8.542409 6.982352 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729290 4.310787 6.798872 4.487930 4.987964 22 C 6.646710 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798463 1.474481 9.249584 9.165301 25 C 4.861952 4.345264 7.250920 5.529778 5.066680 26 C 9.112486 9.156481 2.509589 10.475906 10.518600 27 C 8.083723 7.567617 2.480818 9.389350 8.941237 28 C 10.302029 10.145719 3.778048 11.659431 11.522389 29 C 9.400975 8.732631 3.759061 10.690189 10.097025 30 C 10.435953 9.960612 4.269542 11.761412 11.335888 31 C 11.783961 11.180476 5.703928 13.095582 12.546952 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600777 5.458343 5.742156 34 H 2.888382 4.132013 4.740903 4.163709 5.122268 35 H 4.573335 3.848954 4.086573 5.597079 5.005701 36 H 3.398189 2.998779 5.344250 4.179509 3.846819 37 H 4.559790 4.625169 4.298079 5.519354 5.571654 38 H 4.022771 2.918536 4.926467 5.081357 4.236781 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660718 4.801602 7.060743 4.346261 5.358914 43 H 7.565812 8.337008 2.207954 8.900175 9.581540 44 H 5.748221 4.895789 7.966432 6.310734 5.522879 45 H 9.241569 9.551487 2.739008 10.604811 10.885633 46 H 7.313440 6.601669 2.664370 8.576627 7.966098 47 H 11.237186 11.178211 4.653450 12.602208 12.552810 48 H 9.734357 8.808966 4.626268 10.970958 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868499 0.000000 23 C 5.043293 8.835300 0.000000 24 C 7.775671 2.538228 9.791866 0.000000 25 C 2.087989 7.680935 5.595091 7.925374 0.000000 26 C 8.844707 3.029945 11.092071 1.398755 9.069888 27 C 7.889233 3.766726 9.742775 1.398227 7.678698 28 C 9.864786 4.410950 12.192864 2.419302 9.875392 29 C 9.015242 4.948614 10.974839 2.418631 8.610394 30 C 9.945679 5.212613 12.144151 2.795255 9.669853 31 C 11.167821 6.623555 13.418101 4.229659 10.739265 32 H 4.940907 4.218814 4.815520 5.690457 6.035508 33 H 3.203851 3.832670 6.120534 4.605628 3.871771 34 H 2.648081 4.578738 5.108106 5.994944 4.136968 35 H 6.393201 4.854219 5.749662 4.886783 6.519106 36 H 6.153581 5.777890 4.341758 6.391554 6.577655 37 H 7.003243 4.628221 5.943321 5.360816 7.591876 38 H 3.702622 5.675474 5.133696 5.598712 3.171078 39 H 4.708102 7.286802 3.369637 7.427930 4.306943 40 H 4.986883 8.486824 2.159289 9.959134 6.266775 41 H 5.781224 9.433179 2.138943 9.846514 5.544530 42 H 1.080659 6.923257 5.139240 8.155123 3.146953 43 H 7.607699 1.079181 9.805856 2.942459 8.489476 44 H 3.132014 8.509063 6.182851 8.500617 1.080530 45 H 9.029482 2.734907 11.337363 2.159061 9.482325 46 H 7.255400 4.024909 8.833426 2.140989 6.933432 47 H 10.735302 5.073702 13.185213 3.402323 10.807157 48 H 9.313730 5.888651 11.124701 3.401640 8.674799 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709584 4.866112 6.793967 6.099946 6.965707 34 H 7.037272 6.422647 8.245260 7.725882 8.553193 35 H 6.208872 4.685970 7.148639 5.868600 7.006720 36 H 7.673285 6.362459 8.730098 7.598722 8.701646 37 H 6.500626 5.568177 7.600432 6.816556 7.742320 38 H 6.934370 5.214790 7.774872 6.282917 7.495159 39 H 8.815329 7.018245 9.696781 8.090647 9.378230 40 H 11.126213 10.208074 12.358853 11.536320 12.551055 41 H 11.224212 9.494967 12.156475 10.573944 11.864471 42 H 9.154332 8.433583 10.255850 9.616206 10.469768 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644642 8.103569 10.338569 8.912531 10.006124 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277210 0.000000 34 H 9.915854 2.613037 1.778631 0.000000 35 H 8.253174 3.057151 4.231623 4.726587 0.000000 36 H 9.984721 2.502766 4.713979 4.540447 1.774279 37 H 9.057415 2.480725 4.851979 4.875153 1.772862 38 H 8.660185 4.038193 2.586018 3.467529 3.459954 39 H 10.528898 4.291892 4.529120 4.591822 3.529977 40 H 13.912166 4.480257 6.133128 4.639568 6.470637 41 H 13.013088 5.771304 6.598840 6.124998 5.566011 42 H 11.739069 4.899314 3.588782 2.548362 6.825072 43 H 6.630671 5.153878 4.677167 5.364096 5.908644 44 H 10.977106 6.968151 4.766738 5.188992 7.119653 45 H 4.581282 6.841828 5.931452 7.069520 6.667508 46 H 4.598915 5.560683 4.360188 5.905389 3.838089 47 H 2.670947 8.953420 7.691476 9.091741 8.164373 48 H 2.672875 8.037527 6.577152 8.241442 6.090510 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804891 0.000000 39 H 3.128707 4.680005 2.435975 0.000000 40 H 4.990796 6.172179 6.056495 4.945695 0.000000 41 H 4.505568 6.271615 4.790548 2.501493 4.290932 42 H 6.420787 7.176773 4.530111 5.371923 4.624051 43 H 6.813188 5.588184 6.670868 8.347798 9.325438 44 H 7.261056 8.340701 3.696197 4.694895 7.081783 45 H 7.979211 6.701716 7.471950 9.321988 11.165790 46 H 5.535903 4.965269 4.288092 5.996055 9.448515 47 H 9.713292 8.508969 8.810404 10.755607 13.263518 48 H 7.846782 7.236299 6.354716 8.060395 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240404 0.000000 43 H 10.477866 7.589903 0.000000 44 H 5.812867 4.161989 9.319746 0.000000 45 H 11.661206 9.215406 2.264163 10.139465 0.000000 46 H 8.474605 7.866782 4.773334 7.333022 4.286455 47 H 13.207977 11.078422 4.708019 11.277672 2.455119 48 H 10.516629 10.006923 6.327839 8.855403 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994700696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2721 1966. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3282 2892. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000990 -0.000000677 2 9 0.000000128 -0.000000850 -0.000000231 3 9 0.000000007 0.000000200 -0.000000064 4 8 -0.000000043 0.000000441 0.000000175 5 7 -0.000000079 -0.000000427 0.000000859 6 7 0.000000086 -0.000000021 -0.000000493 7 7 -0.000000244 0.000000013 0.000001125 8 7 -0.000000068 -0.000000317 0.000001692 9 7 -0.000000050 0.000001016 0.000000014 10 6 0.000000020 0.000000002 -0.000000015 11 6 0.000000068 -0.000000175 -0.000000529 12 6 -0.000000010 -0.000000469 0.000000443 13 6 0.000000007 0.000000041 0.000000002 14 6 0.000000078 0.000000312 -0.000000913 15 6 0.000000077 -0.000000323 -0.000000488 16 6 0.000000004 -0.000000393 -0.000000101 17 6 -0.000000078 0.000000531 0.000000088 18 6 0.000000066 -0.000000338 -0.000000464 19 6 0.000000115 -0.000000343 -0.000000117 20 6 -0.000000077 0.000000592 0.000000072 21 6 -0.000000008 -0.000000626 0.000001263 22 6 0.000000153 -0.000000765 -0.000000572 23 6 -0.000000039 0.000000155 -0.000000088 24 6 0.000000042 -0.000000001 -0.000000344 25 6 -0.000000269 0.000000010 0.000001607 26 6 0.000000115 -0.000000231 -0.000000392 27 6 -0.000000018 0.000000486 -0.000000223 28 6 0.000000073 0.000000052 -0.000000351 29 6 -0.000000034 0.000000746 -0.000000085 30 6 -0.000000007 0.000000525 -0.000000180 31 6 -0.000000273 0.000000796 0.000000054 32 1 0.000000147 -0.000000451 -0.000000701 33 1 -0.000000006 -0.000000453 0.000000459 34 1 0.000000063 -0.000000842 0.000000276 35 1 0.000000020 0.000000644 -0.000000788 36 1 0.000000065 0.000000452 -0.000000928 37 1 0.000000125 0.000000222 -0.000001301 38 1 -0.000000149 0.000000473 0.000000551 39 1 -0.000000125 0.000000860 0.000000165 40 1 0.000000098 -0.000000680 -0.000000242 41 1 -0.000000126 0.000000961 0.000000129 42 1 0.000000028 -0.000001043 0.000001093 43 1 0.000000192 -0.000001105 -0.000000644 44 1 -0.000000263 0.000000299 0.000001897 45 1 0.000000138 -0.000000613 -0.000000591 46 1 -0.000000059 0.000000650 -0.000000124 47 1 0.000000041 -0.000000149 -0.000000390 48 1 -0.000000149 0.000001124 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000067 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 42 74 76 119 133 DE= 3.18D-12 DEPred=-1.62D-11 R=-1.96D-01 Trust test=-1.96D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00308 0.00325 0.00491 0.00620 Eigenvalues --- 0.00922 0.01046 0.01214 0.01570 0.01729 Eigenvalues --- 0.01861 0.01963 0.02034 0.02106 0.02129 Eigenvalues --- 0.02174 0.02197 0.02203 0.02216 0.02232 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02305 Eigenvalues --- 0.02307 0.02319 0.02385 0.02419 0.02529 Eigenvalues --- 0.02576 0.02969 0.03162 0.03953 0.04949 Eigenvalues --- 0.05128 0.05212 0.05491 0.05607 0.05689 Eigenvalues --- 0.05849 0.06205 0.06571 0.06709 0.07413 Eigenvalues --- 0.07762 0.08410 0.08772 0.09441 0.12512 Eigenvalues --- 0.14213 0.15173 0.15461 0.15985 0.15991 Eigenvalues --- 0.16002 0.16003 0.16013 0.16025 0.16028 Eigenvalues --- 0.16045 0.16123 0.16184 0.16924 0.17250 Eigenvalues --- 0.18024 0.19658 0.21250 0.21972 0.22208 Eigenvalues --- 0.22884 0.23081 0.23207 0.24126 0.24216 Eigenvalues --- 0.24419 0.24769 0.24895 0.25064 0.25352 Eigenvalues --- 0.25706 0.25977 0.26355 0.27065 0.27707 Eigenvalues --- 0.28722 0.28971 0.29598 0.30729 0.32006 Eigenvalues --- 0.32549 0.32914 0.34377 0.34599 0.34690 Eigenvalues --- 0.34784 0.34915 0.35045 0.35230 0.35431 Eigenvalues --- 0.35526 0.35567 0.35624 0.35666 0.35720 Eigenvalues --- 0.35820 0.35896 0.36021 0.36044 0.36312 Eigenvalues --- 0.37386 0.40852 0.42253 0.42757 0.42987 Eigenvalues --- 0.43491 0.44676 0.45630 0.46515 0.46835 Eigenvalues --- 0.47104 0.47272 0.47914 0.48157 0.48760 Eigenvalues --- 0.49614 0.49981 0.51107 0.51483 0.52596 Eigenvalues --- 0.53756 0.54569 0.55476 0.56748 0.62137 Eigenvalues --- 0.63717 0.67760 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.20367517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59112 0.40888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 0.00000 2.14357 A56 2.21025 0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 -0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 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0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.261196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759739 2.566665 2 9 0 -3.543445 -1.055011 1.754649 3 9 0 -7.013409 -1.082258 -1.381403 4 8 0 -0.862332 0.244479 -1.287215 5 7 0 -2.099024 2.037832 0.691480 6 7 0 1.536901 -1.035413 0.247050 7 7 0 -1.809557 2.731367 -0.433527 8 7 0 -3.459841 3.749823 0.707989 9 7 0 8.612173 1.017435 -1.643652 10 6 0 -1.548992 -0.227376 -0.153787 11 6 0 -0.892899 -1.582426 0.254265 12 6 0 -1.400884 0.801087 0.990614 13 6 0 -3.031320 -0.457729 -0.478491 14 6 0 -0.803449 -2.536943 -0.940215 15 6 0 0.470510 -1.411107 0.874466 16 6 0 -3.957856 -0.859283 0.478597 17 6 0 -3.517295 -0.278529 -1.772414 18 6 0 2.641097 -0.992001 1.073310 19 6 0 -5.295856 -1.076203 0.211075 20 6 0 -4.853220 -0.484084 -2.093819 21 6 0 -3.086809 2.660115 1.352030 22 6 0 2.395865 -1.350543 2.367408 23 6 0 -5.720542 -0.879303 -1.091545 24 6 0 3.935182 -0.570503 0.506054 25 6 0 -2.652984 3.745241 -0.378287 26 6 0 5.119438 -0.637649 1.247367 27 6 0 3.985956 -0.089363 -0.805801 28 6 0 6.322554 -0.229871 0.699571 29 6 0 5.185188 0.320045 -1.363219 30 6 0 6.361199 0.252943 -0.611901 31 6 0 7.606800 0.676022 -1.183741 32 1 0 -1.543583 -2.021501 1.015017 33 1 0 -0.341147 1.025304 1.121039 34 1 0 -1.805787 0.414224 1.924120 35 1 0 -0.140024 -2.123283 -1.698989 36 1 0 -1.788610 -2.697629 -1.382200 37 1 0 -0.408846 -3.503377 -0.619122 38 1 0 -1.035543 1.201914 -1.363743 39 1 0 -2.814127 0.022688 -2.538479 40 1 0 -5.978577 -1.386716 0.991357 41 1 0 -5.223750 -0.343251 -3.101750 42 1 0 -3.491568 2.291197 2.283637 43 1 0 3.081600 -1.391250 3.199720 44 1 0 -2.680980 4.504527 -1.146563 45 1 0 5.108599 -1.019386 2.261941 46 1 0 3.068358 -0.041296 -1.378725 47 1 0 7.236040 -0.286092 1.280164 48 1 0 5.216740 0.693692 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098624 3.575242 6.179238 2.942917 0.000000 6 N 2.557510 5.299354 8.704128 3.122244 4.781454 7 N 5.972409 4.704375 6.520911 2.794750 1.352932 8 N 7.172568 4.918223 6.351568 4.797430 2.187009 9 N 9.349650 12.790720 15.768205 9.512662 11.010168 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691027 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118980 6.393306 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031551 4.304784 16 C 5.218953 1.355860 3.584093 3.730771 3.448745 17 C 6.256455 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222278 9.962091 4.401701 5.638655 19 C 6.514863 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105140 2.351971 4.136254 4.658706 21 C 5.970953 3.764675 6.074142 4.212981 1.341372 22 C 1.717605 5.978144 10.132127 5.149390 5.873147 23 C 7.476084 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597604 11.121872 5.186150 6.576431 25 C 7.105460 5.327735 6.582119 4.035830 2.089622 26 C 4.709789 8.687754 12.422322 6.556205 7.718381 27 C 4.970124 8.011258 11.059077 4.883554 6.617688 28 C 6.082373 9.956504 13.524234 7.469599 8.721555 29 C 6.287467 9.370215 12.278948 6.048470 7.760949 30 C 6.764311 10.267097 13.463100 7.255034 8.744142 31 C 8.194884 11.660127 14.726885 8.480750 9.978678 32 H 2.772961 2.341069 6.045164 3.301370 4.109911 33 H 3.318801 3.870902 7.431225 2.584765 2.073611 34 H 3.408557 2.281847 6.347068 3.351357 2.059488 35 H 4.370562 4.965088 6.959024 2.509498 5.183329 36 H 4.781768 3.951894 5.468816 3.085938 5.178909 37 H 3.809012 4.631954 7.075531 3.833852 5.939644 38 H 5.231713 4.594306 6.399425 0.975981 2.460425 39 H 6.470619 4.486010 4.493740 2.329025 3.873604 40 H 6.910529 2.573424 2.606446 5.833408 5.183471 41 H 8.348628 5.187932 2.590097 4.760245 5.460958 42 H 5.864593 3.388160 6.100499 4.883946 2.130337 43 H 2.453821 6.789146 11.090147 6.193771 6.699906 44 H 8.045485 6.330034 7.073701 4.634142 3.130760 45 H 4.441693 8.666976 12.657843 7.060162 7.985159 46 H 4.893055 7.386582 10.135366 3.942127 5.942252 47 H 6.784520 10.817285 14.517734 8.512142 9.637977 48 H 7.108815 9.843573 12.398716 6.192864 8.047512 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630823 12.598797 0.000000 10 C 3.215016 2.983338 4.495789 10.344976 0.000000 11 C 2.490622 4.463421 5.935313 10.035325 1.559848 12 C 3.543473 2.433346 3.607524 10.356036 1.545744 13 C 4.661413 3.415415 4.392591 11.794263 1.534859 14 C 3.023479 5.387399 7.021141 10.088724 2.551157 15 C 1.293053 4.906082 6.489266 8.861456 2.556738 16 C 5.502453 4.282514 4.641605 12.885326 2.569405 17 C 5.495089 3.710587 4.731101 12.199184 2.548880 18 C 1.379797 5.995193 7.735619 6.861010 4.432523 19 C 6.832973 5.202633 5.187331 14.186494 3.859096 20 C 6.827684 4.728591 5.264751 13.556327 3.840253 21 C 6.021345 2.196512 1.319623 12.187644 3.601384 22 C 2.309339 6.495598 7.940825 7.767780 4.814543 23 C 7.381509 5.363369 5.456913 14.468211 4.325069 24 C 2.456619 6.692322 8.566934 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659581 4.129272 26 C 3.740779 7.885850 9.651159 4.826643 6.826384 27 C 2.828670 6.456242 8.512978 4.829998 5.574927 28 C 4.874028 8.728348 10.560932 3.505542 7.917667 29 C 4.211916 7.456893 9.528369 3.508449 6.863788 30 C 5.066707 8.540237 10.508241 2.591493 7.937991 31 C 6.466827 9.667214 11.640337 1.157089 9.257724 32 H 3.324383 4.975819 6.088882 10.928999 2.141265 33 H 2.921896 2.735608 4.161714 9.370459 2.157146 34 H 4.010931 3.305702 3.916771 11.028451 2.189815 35 H 2.789732 5.287377 7.162967 9.298823 2.822641 36 H 4.059118 5.511299 6.980798 11.047458 2.769217 37 H 3.259912 6.392845 7.979894 10.142297 3.499807 38 H 3.770643 1.950288 4.081806 9.653538 1.941776 39 H 5.273537 3.574482 4.984781 11.504372 2.711061 40 H 7.560410 6.030723 5.727858 15.020425 4.719814 41 H 7.576275 5.313135 5.863339 13.978923 4.712511 42 H 6.363924 3.225817 2.147385 12.788535 4.007225 43 H 3.351265 7.356621 8.685033 7.736100 5.834637 44 H 7.100958 2.100451 2.148387 11.829717 4.965673 45 H 4.100863 8.318328 9.928660 5.628261 7.126468 46 H 2.444744 5.689913 7.832263 5.650219 4.780692 47 H 5.840291 9.688375 11.446304 3.484483 8.901486 48 H 4.840822 7.570374 9.703609 3.489456 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422625 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814054 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900763 2.535537 3.615914 6.121889 5.427469 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060803 5.081195 2.790246 5.191192 6.517449 24 C 4.939407 5.530792 7.036633 5.330403 3.584172 25 C 5.646420 3.479898 4.221154 6.572852 6.157397 26 C 6.166607 6.682102 8.333416 6.593438 4.727560 27 C 5.211161 5.747874 7.034557 5.380252 4.114446 28 C 7.354621 7.797376 9.430520 7.667554 5.972631 29 C 6.571057 7.010584 8.300524 6.648691 5.498392 30 C 7.532646 7.944713 9.420312 7.695676 6.299093 31 C 8.911415 9.267245 10.721584 9.006371 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168413 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223483 2.416016 2.742483 3.769919 3.755749 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086885 2.874595 3.924000 6.397667 5.602757 43 H 4.950646 5.457028 7.195032 5.791828 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000797 45 H 6.353405 6.877774 8.607190 6.892684 4.856995 46 H 4.553382 5.128109 6.179799 4.627248 3.701630 47 H 8.295335 8.709894 10.418302 8.638853 6.870418 48 H 7.031991 7.427449 8.542414 6.982355 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729311 4.310811 6.798862 4.487955 4.987992 22 C 6.646707 7.297452 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798467 1.474481 9.249584 9.165305 25 C 4.861952 4.345267 7.250924 5.529778 5.066683 26 C 9.112486 9.156484 2.509589 10.475905 10.518603 27 C 8.083724 7.567622 2.480818 9.389352 8.941243 28 C 10.302029 10.145723 3.778048 11.659432 11.522394 29 C 9.400977 8.732637 3.759061 10.690192 10.097031 30 C 10.435954 9.960618 4.269542 11.761414 11.335894 31 C 11.783963 11.180483 5.703927 13.095585 12.546959 32 H 2.732620 3.834484 4.309850 3.952147 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742157 34 H 2.888383 4.132013 4.740899 4.163710 5.122269 35 H 4.573338 3.848957 4.086573 5.597082 5.005704 36 H 3.398192 2.998777 5.344249 4.179512 3.846819 37 H 4.559791 4.625169 4.298080 5.519354 5.571653 38 H 4.022768 2.918530 4.926476 5.081352 4.236774 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660754 4.801636 7.060727 4.346304 5.358956 43 H 7.565807 8.337007 2.207954 8.900170 9.581538 44 H 5.748217 4.895787 7.966439 6.310729 5.522876 45 H 9.241567 9.551489 2.739007 10.604809 10.885634 46 H 7.313442 6.601674 2.664370 8.576630 7.966104 47 H 11.237186 11.178216 4.653450 12.602208 12.552815 48 H 9.734360 8.808973 4.626269 10.970962 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868484 0.000000 23 C 5.043321 8.835297 0.000000 24 C 7.775662 2.538227 9.791868 0.000000 25 C 2.087990 7.680934 5.595092 7.925380 0.000000 26 C 8.844698 3.029944 11.092072 1.398755 9.069897 27 C 7.889224 3.766726 9.742779 1.398227 7.678703 28 C 9.864776 4.410949 12.192867 2.419302 9.875403 29 C 9.015233 4.948613 10.974844 2.418631 8.610401 30 C 9.945670 5.212613 12.144156 2.795255 9.669862 31 C 11.167812 6.623555 13.418106 4.229659 10.739275 32 H 4.940915 4.218814 4.815517 5.690457 6.035510 33 H 3.203844 3.832666 6.120534 4.605627 3.871773 34 H 2.648080 4.578732 5.108107 5.994941 4.136968 35 H 6.393211 4.854220 5.749665 4.886782 6.519110 36 H 6.153596 5.777891 4.341760 6.391554 6.577656 37 H 7.003253 4.628224 5.943320 5.360816 7.591879 38 H 3.702629 5.675481 5.133690 5.598723 3.171081 39 H 4.708124 7.286804 3.369636 7.427936 4.306947 40 H 4.986907 8.486819 2.159289 9.959133 6.266775 41 H 5.781252 9.433179 2.138943 9.846519 5.544533 42 H 1.080659 6.923233 5.139285 8.155106 3.146953 43 H 7.607679 1.079181 9.805852 2.942459 8.489472 44 H 3.132015 8.509065 6.182846 8.500628 1.080530 45 H 9.029473 2.734907 11.337363 2.159061 9.482334 46 H 7.255392 4.024908 8.833430 2.140989 6.933433 47 H 10.735292 5.073702 13.185215 3.402323 10.807169 48 H 9.313722 5.888650 11.124708 3.401640 8.674805 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073756 7.511006 8.384840 33 H 5.709585 4.866109 6.793969 6.099944 6.965707 34 H 7.037270 6.422643 8.245259 7.725879 8.553191 35 H 6.208870 4.685971 7.148637 5.868601 7.006720 36 H 7.673283 6.362460 8.730096 7.598723 8.701645 37 H 6.500623 5.568180 7.600430 6.816558 7.742320 38 H 6.934383 5.214800 7.774886 6.282928 7.495172 39 H 8.815335 7.018252 9.696788 8.090656 9.378238 40 H 11.126211 10.208075 12.358852 11.536321 12.551055 41 H 11.224216 9.494974 12.156481 10.573952 11.864479 42 H 9.154312 8.433567 10.255830 9.616190 10.469749 43 H 2.921024 4.307780 4.254800 5.307921 5.290331 44 H 9.644656 8.103578 10.338586 8.912544 10.006140 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282745 3.277211 0.000000 34 H 9.915852 2.613039 1.778631 0.000000 35 H 8.253173 3.057151 4.231620 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540448 1.774279 37 H 9.057414 2.480725 4.851979 4.875153 1.772862 38 H 8.660199 4.038193 2.586023 3.467531 3.459953 39 H 10.528907 4.291891 4.529121 4.591823 3.529980 40 H 13.912167 4.480255 6.133129 4.639569 6.470641 41 H 13.013097 5.771302 6.598840 6.124998 5.566015 42 H 11.739050 4.899327 3.588771 2.548361 6.825086 43 H 6.630670 5.153878 4.677163 5.364088 5.908645 44 H 10.977124 6.968151 4.766741 5.188991 7.119655 45 H 4.581282 6.841826 5.931455 7.069519 6.667504 46 H 4.598915 5.560684 4.360181 5.905385 3.838092 47 H 2.670947 8.953419 7.691479 9.091741 8.164370 48 H 2.672875 8.037528 6.577148 8.241439 6.090512 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804890 0.000000 39 H 3.128704 4.680005 2.435968 0.000000 40 H 4.990800 6.172179 6.056491 4.945695 0.000000 41 H 4.505567 6.271614 4.790541 2.501493 4.290932 42 H 6.420811 7.176787 4.530119 5.371952 4.624094 43 H 6.813190 5.588188 6.670873 8.347799 9.325432 44 H 7.261053 8.340702 3.696199 4.694895 7.081778 45 H 7.979208 6.701712 7.471963 9.321993 11.165786 46 H 5.535906 4.965274 4.288099 5.996062 9.448517 47 H 9.713290 8.508965 8.810419 10.755614 13.263516 48 H 7.846784 7.236302 6.354727 8.060404 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240446 0.000000 43 H 10.477865 7.589873 0.000000 44 H 5.812863 4.161989 9.319747 0.000000 45 H 11.661209 9.215385 2.264164 10.139480 0.000000 46 H 8.474612 7.866769 4.773333 7.333028 4.286455 47 H 13.207982 11.078401 4.708019 11.277691 2.455119 48 H 10.516639 10.006908 6.327837 8.855414 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990865164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3505 1366. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000001034 -0.000000674 2 9 0.000000133 -0.000000854 -0.000000226 3 9 -0.000000024 0.000000207 -0.000000075 4 8 -0.000000073 0.000000464 0.000000145 5 7 -0.000000061 -0.000000340 0.000000928 6 7 0.000000071 0.000000007 -0.000000417 7 7 0.000000069 0.000000207 0.000001297 8 7 -0.000000322 -0.000000514 0.000001592 9 7 -0.000000160 0.000001033 0.000000060 10 6 -0.000000030 -0.000000013 0.000000001 11 6 0.000000065 -0.000000123 -0.000000502 12 6 -0.000000006 -0.000000450 0.000000406 13 6 0.000000007 0.000000030 0.000000011 14 6 0.000000075 0.000000320 -0.000000899 15 6 0.000000114 -0.000000289 -0.000000545 16 6 0.000000064 -0.000000372 -0.000000118 17 6 -0.000000072 0.000000507 0.000000064 18 6 0.000000104 -0.000000300 -0.000000498 19 6 0.000000063 -0.000000338 -0.000000133 20 6 -0.000000066 0.000000590 0.000000057 21 6 -0.000000131 -0.000000715 0.000001149 22 6 0.000000162 -0.000000811 -0.000000616 23 6 -0.000000016 0.000000157 -0.000000046 24 6 0.000000029 -0.000000022 -0.000000361 25 6 -0.000000154 -0.000000027 0.000001628 26 6 0.000000030 -0.000000251 -0.000000418 27 6 -0.000000053 0.000000446 -0.000000146 28 6 0.000000041 -0.000000021 -0.000000205 29 6 -0.000000187 0.000000764 -0.000000152 30 6 -0.000000100 0.000000513 -0.000000127 31 6 0.000000099 0.000000859 -0.000000129 32 1 0.000000119 -0.000000463 -0.000000677 33 1 -0.000000007 -0.000000470 0.000000438 34 1 0.000000071 -0.000000827 0.000000282 35 1 0.000000020 0.000000645 -0.000000788 36 1 0.000000063 0.000000450 -0.000000926 37 1 0.000000131 0.000000218 -0.000001301 38 1 -0.000000110 0.000000475 0.000000559 39 1 -0.000000127 0.000000849 0.000000175 40 1 0.000000099 -0.000000665 -0.000000230 41 1 -0.000000126 0.000000960 0.000000136 42 1 -0.000000034 -0.000001077 0.000001053 43 1 0.000000199 -0.000001115 -0.000000639 44 1 -0.000000248 0.000000324 0.000001915 45 1 0.000000154 -0.000000613 -0.000000596 46 1 -0.000000040 0.000000666 -0.000000117 47 1 0.000000091 -0.000000148 -0.000000385 48 1 -0.000000130 0.000001159 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000069 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 42 74 76 119 134 DE= -2.86D-11 DEPred=-1.26D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00325 0.00346 0.00453 0.00653 Eigenvalues --- 0.00925 0.01046 0.01201 0.01568 0.01736 Eigenvalues --- 0.01861 0.01992 0.02035 0.02107 0.02129 Eigenvalues --- 0.02174 0.02194 0.02201 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02305 Eigenvalues --- 0.02307 0.02319 0.02384 0.02422 0.02536 Eigenvalues --- 0.02591 0.02972 0.03185 0.03965 0.04957 Eigenvalues --- 0.04975 0.05211 0.05491 0.05606 0.05689 Eigenvalues --- 0.05850 0.06196 0.06608 0.06678 0.07460 Eigenvalues --- 0.07917 0.08430 0.08794 0.09437 0.12485 Eigenvalues --- 0.14221 0.15087 0.15430 0.15985 0.15991 Eigenvalues --- 0.16002 0.16003 0.16013 0.16025 0.16030 Eigenvalues --- 0.16045 0.16123 0.16179 0.16928 0.17299 Eigenvalues --- 0.18023 0.19697 0.21040 0.21974 0.22210 Eigenvalues --- 0.22881 0.23102 0.23219 0.24120 0.24227 Eigenvalues --- 0.24440 0.24773 0.24895 0.25072 0.25351 Eigenvalues --- 0.25731 0.25990 0.26391 0.27179 0.27650 Eigenvalues --- 0.28715 0.28998 0.29592 0.30750 0.31987 Eigenvalues --- 0.32570 0.32901 0.34399 0.34608 0.34692 Eigenvalues --- 0.34782 0.34908 0.35054 0.35187 0.35429 Eigenvalues --- 0.35525 0.35561 0.35620 0.35663 0.35720 Eigenvalues --- 0.35825 0.35900 0.36011 0.36045 0.36318 Eigenvalues --- 0.37388 0.40774 0.42336 0.42729 0.43000 Eigenvalues --- 0.43494 0.44670 0.45687 0.46521 0.46795 Eigenvalues --- 0.47055 0.47273 0.47920 0.48163 0.48708 Eigenvalues --- 0.49626 0.49997 0.51094 0.51493 0.52588 Eigenvalues --- 0.53792 0.54462 0.55468 0.56756 0.62125 Eigenvalues --- 0.63632 0.67718 1.30533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.02342400D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09641505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 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A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 -0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 0.00000 0.00000 -0.00000 -0.00000 1.14232 D51 -1.99211 -0.00000 0.00000 -0.00001 -0.00001 -1.99211 D52 -0.97506 0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 0.00000 0.00000 -0.00001 -0.00001 2.17368 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 -0.00000 0.00000 0.00001 0.00001 1.94783 D64 -1.22014 -0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 -0.00000 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0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02256 -0.00000 0.00000 -0.00004 -0.00004 -3.02260 D90 0.11999 -0.00000 0.00000 -0.00004 -0.00004 0.11994 D91 0.12573 -0.00000 0.00000 -0.00004 -0.00004 0.12569 D92 -3.01490 -0.00000 0.00000 -0.00004 -0.00004 -3.01495 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000027 0.000004 NO Predicted change in Energy=-3.682136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759754 2.566663 2 9 0 -3.543446 -1.055024 1.754647 3 9 0 -7.013406 -1.082242 -1.381411 4 8 0 -0.862328 0.244486 -1.287205 5 7 0 -2.099024 2.037830 0.691493 6 7 0 1.536901 -1.035411 0.247052 7 7 0 -1.809524 2.731383 -0.433496 8 7 0 -3.459868 3.749800 0.707971 9 7 0 8.612169 1.017431 -1.643668 10 6 0 -1.548991 -0.227374 -0.153779 11 6 0 -0.892898 -1.582425 0.254269 12 6 0 -1.400887 0.801084 0.990627 13 6 0 -3.031318 -0.457725 -0.478488 14 6 0 -0.803451 -2.536940 -0.940213 15 6 0 0.470512 -1.411108 0.874468 16 6 0 -3.957855 -0.859285 0.478596 17 6 0 -3.517291 -0.278513 -1.772410 18 6 0 2.641099 -0.992003 1.073310 19 6 0 -5.295856 -1.076203 0.211070 20 6 0 -4.853216 -0.484064 -2.093818 21 6 0 -3.086844 2.660089 1.352012 22 6 0 2.395870 -1.350557 2.367405 23 6 0 -5.720539 -0.879291 -1.091549 24 6 0 3.935183 -0.570504 0.506052 25 6 0 -2.652970 3.745243 -0.378275 26 6 0 5.119434 -0.637609 1.247376 27 6 0 3.985961 -0.089402 -0.805817 28 6 0 6.322549 -0.229833 0.699577 29 6 0 5.185192 0.320005 -1.363239 30 6 0 6.361199 0.252941 -0.611910 31 6 0 7.606798 0.676019 -1.183755 32 1 0 -1.543581 -2.021500 1.015022 33 1 0 -0.341151 1.025301 1.121058 34 1 0 -1.805795 0.414217 1.924129 35 1 0 -0.140028 -2.123278 -1.698988 36 1 0 -1.788613 -2.697626 -1.382195 37 1 0 -0.408847 -3.503374 -0.619122 38 1 0 -1.035523 1.201925 -1.363720 39 1 0 -2.814122 0.022711 -2.538471 40 1 0 -5.978577 -1.386721 0.991349 41 1 0 -5.223745 -0.343221 -3.101748 42 1 0 -3.491633 2.291154 2.283600 43 1 0 3.081608 -1.391273 3.199715 44 1 0 -2.680949 4.504538 -1.146542 45 1 0 5.108593 -1.019311 2.261964 46 1 0 3.068367 -0.041364 -1.378749 47 1 0 7.236031 -0.286022 1.280179 48 1 0 5.216746 0.693620 -2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726763 4.677203 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098633 3.575248 6.179234 2.942914 0.000000 6 N 2.557510 5.299354 8.704128 3.122239 4.781452 7 N 5.972405 4.704395 6.520940 2.794755 1.352932 8 N 7.172586 4.918216 6.351518 4.797412 2.187009 9 N 9.349652 12.790723 15.768197 9.512655 11.010170 10 C 3.871296 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091066 6.355018 2.390540 3.840853 12 C 3.691034 2.935885 6.377605 2.405902 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118971 6.393305 2.803605 5.026877 15 C 1.748576 4.124727 7.823438 3.031548 4.304785 16 C 5.218961 1.355860 3.584093 3.730771 3.448747 17 C 6.256460 3.611619 3.608557 2.749142 3.667117 18 C 2.536731 6.222282 9.962092 4.401697 5.638656 19 C 6.514872 2.335384 2.342224 4.862634 4.488623 20 C 7.391060 4.105140 2.351971 4.136254 4.658699 21 C 5.970975 3.764660 6.074087 4.212964 1.341372 22 C 1.717605 5.978151 10.132132 5.149388 5.873153 23 C 7.476092 3.587680 1.340416 4.990328 4.980382 24 C 3.983940 7.597607 11.121870 5.186144 6.576431 25 C 7.105464 5.327745 6.582119 4.035821 2.089622 26 C 4.709790 8.687753 12.422320 6.556193 7.718362 27 C 4.970125 8.011265 11.059074 4.883556 6.617710 28 C 6.082374 9.956504 13.524230 7.469587 8.721539 29 C 6.287468 9.370221 12.278943 6.048470 7.760970 30 C 6.764312 10.267100 13.463094 7.255028 8.744144 31 C 8.194886 11.660131 14.726877 8.480744 9.978680 32 H 2.772960 2.341064 6.045170 3.301371 4.109909 33 H 3.318804 3.870902 7.431223 2.584768 2.073610 34 H 3.408572 2.281847 6.347062 3.351358 2.059489 35 H 4.370559 4.965080 6.959018 2.509500 5.183328 36 H 4.781764 3.951881 5.468814 3.085944 5.178907 37 H 3.809005 4.631945 7.075533 3.833854 5.939643 38 H 5.231705 4.594312 6.399439 0.975981 2.460421 39 H 6.470623 4.486010 4.493740 2.329024 3.873595 40 H 6.910537 2.573424 2.606447 5.833408 5.183473 41 H 8.348634 5.187932 2.590096 4.760244 5.460949 42 H 5.864627 3.388124 6.100409 4.883927 2.130338 43 H 2.453821 6.789155 11.090154 6.193770 6.699916 44 H 8.045485 6.330050 7.073716 4.634135 3.130760 45 H 4.441694 8.666973 12.657844 7.060147 7.985126 46 H 4.893056 7.386592 10.135363 3.942138 5.942296 47 H 6.784520 10.817283 14.517730 8.512127 9.637950 48 H 7.108816 9.843582 12.398709 6.192868 8.047546 6 7 8 9 10 6 N 0.000000 7 N 5.084333 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630797 12.598815 0.000000 10 C 3.215014 2.983348 4.495774 10.344974 0.000000 11 C 2.490622 4.463425 5.935301 10.035324 1.559847 12 C 3.543475 2.433345 3.607523 10.356043 1.545744 13 C 4.661411 3.415437 4.392562 11.794258 1.534859 14 C 3.023480 5.387408 7.021122 10.088722 2.551157 15 C 1.293053 4.906075 6.489267 8.861456 2.556738 16 C 5.502452 4.282539 4.641581 12.885325 2.569404 17 C 5.495087 3.710610 4.731056 12.199175 2.548880 18 C 1.379797 5.995175 7.735630 6.861011 4.432523 19 C 6.832973 5.202661 5.187298 14.186491 3.859096 20 C 6.827682 4.728618 5.264698 13.556317 3.840253 21 C 6.021351 2.196512 1.319623 12.187671 3.601366 22 C 2.309339 6.495585 7.940846 7.767783 4.814545 23 C 7.381508 5.363398 5.456866 14.468204 4.325069 24 C 2.456619 6.692299 8.566947 5.386746 5.534372 25 C 6.387543 1.319986 1.353158 11.659569 4.129269 26 C 3.740781 7.885804 9.651152 4.826644 6.826377 27 C 2.828667 6.456245 8.513013 4.829998 5.574933 28 C 4.874029 8.728302 10.560929 3.505542 7.917661 29 C 4.211913 7.456891 9.528404 3.508449 6.863792 30 C 5.066706 8.540212 10.508257 2.591494 7.937990 31 C 6.466826 9.667189 11.640355 1.157089 9.257723 32 H 3.324383 4.975825 6.088870 10.928998 2.141265 33 H 2.921899 2.735594 4.161722 9.370470 2.157147 34 H 4.010938 3.305702 3.916773 11.028464 2.189815 35 H 2.789735 5.287383 7.162949 9.298821 2.822640 36 H 4.059120 5.511316 6.980773 11.047457 2.769218 37 H 3.259914 6.392852 7.979878 10.142293 3.499807 38 H 3.770626 1.950291 4.081791 9.653517 1.941777 39 H 5.273533 3.574499 4.984734 11.504359 2.711061 40 H 7.560410 6.030751 5.727830 15.020424 4.719813 41 H 7.576273 5.313159 5.863279 13.978909 4.712511 42 H 6.363939 3.225818 2.147385 12.788582 4.007201 43 H 3.351265 7.356609 8.685064 7.736105 5.834640 44 H 7.100943 2.100451 2.148386 11.829690 4.965672 45 H 4.100868 8.318267 9.928637 5.628261 7.126458 46 H 2.444738 5.689943 7.832316 5.650219 4.780705 47 H 5.840292 9.688317 11.446289 3.484484 8.901476 48 H 4.840818 7.570390 9.703658 3.489457 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486674 0.000000 16 C 3.157090 3.091454 1.391306 3.844192 4.480141 17 C 3.563012 3.644046 1.393744 3.627392 4.918467 18 C 3.675400 4.422630 5.905070 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862191 5.814057 20 C 4.733289 4.804579 2.435015 4.684624 6.165405 21 C 4.900751 2.535537 3.615878 6.121869 5.427474 22 C 3.916007 4.576073 6.192789 4.752210 2.437116 23 C 5.060804 5.081192 2.790246 5.191191 6.517451 24 C 4.939407 5.530796 7.036631 5.330404 3.584172 25 C 5.646416 3.479897 4.221153 6.572847 6.157392 26 C 6.166610 6.682092 8.333410 6.593449 4.727562 27 C 5.211157 5.747896 7.034558 5.380238 4.114443 28 C 7.354623 7.797369 9.430514 7.667563 5.972632 29 C 6.571054 7.010604 8.300523 6.648678 5.498390 30 C 7.532646 7.944719 9.420309 7.695675 6.299093 31 C 8.911415 9.267252 10.721580 9.006370 7.714853 32 H 1.093124 2.826294 2.624753 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141511 2.579863 34 H 2.758332 1.088596 2.834565 4.233022 3.100835 35 H 2.162070 4.168415 3.552921 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223481 2.416011 2.742493 3.769923 3.755738 39 H 3.750594 3.880416 2.126387 3.626160 4.949021 40 H 5.142540 5.073631 3.421957 5.642328 6.450194 41 H 5.617358 5.715873 3.420722 5.387359 7.026752 42 H 5.086868 2.874597 3.923946 6.397639 5.602767 43 H 4.950645 5.457038 7.195037 5.791825 3.496425 44 H 6.496962 4.463365 5.019274 7.290403 7.000790 45 H 6.353411 6.877752 8.607184 6.892706 4.857000 46 H 4.553376 5.128147 6.179804 4.627222 3.701626 47 H 8.295338 8.709879 10.418294 8.638868 6.870419 48 H 7.031986 7.427478 8.542415 6.982334 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729278 4.310763 6.798881 4.487912 4.987937 22 C 6.646712 7.297454 1.365057 7.992978 8.555850 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898367 7.798463 1.474481 9.249585 9.165301 25 C 4.861958 4.345259 7.250916 5.529784 5.066676 26 C 9.112483 9.156478 2.509589 10.475904 10.518598 27 C 8.083727 7.567619 2.480818 9.389353 8.941238 28 C 10.302026 10.145715 3.778048 11.659430 11.522387 29 C 9.400979 8.732632 3.759061 10.690192 10.097024 30 C 10.435953 9.960611 4.269542 11.761413 11.335886 31 C 11.783962 11.180474 5.703928 13.095582 12.546950 32 H 2.732621 3.834490 4.309851 3.952150 4.793983 33 H 4.128556 4.489984 3.600779 5.458342 5.742155 34 H 2.888380 4.132009 4.740909 4.163706 5.122263 35 H 4.573331 3.848955 4.086575 5.597075 5.005701 36 H 3.398183 2.998784 5.344250 4.179504 3.846824 37 H 4.559786 4.625174 4.298079 5.519351 5.571658 38 H 4.022777 2.918543 4.926458 5.081364 4.236788 39 H 3.344956 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660693 4.801569 7.060760 4.346227 5.358874 43 H 7.565814 8.337010 2.207954 8.900178 9.581542 44 H 5.748232 4.895790 7.966424 6.310746 5.522882 45 H 9.241564 9.551484 2.739009 10.604808 10.885631 46 H 7.313448 6.601674 2.664370 8.576633 7.966101 47 H 11.237182 11.178206 4.653450 12.602204 12.552807 48 H 9.734363 8.808968 4.626268 10.970962 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868512 0.000000 23 C 5.043268 8.835302 0.000000 24 C 7.775682 2.538228 9.791866 0.000000 25 C 2.087989 7.680933 5.595092 7.925369 0.000000 26 C 8.844702 3.029944 11.092069 1.398755 9.069863 27 C 7.889264 3.766728 9.742777 1.398227 7.678718 28 C 9.864785 4.410949 12.192862 2.419302 9.875370 29 C 9.015274 4.948616 10.974839 2.418631 8.610413 30 C 9.945695 5.212615 12.144150 2.795255 9.669850 31 C 11.167838 6.623557 13.418100 4.229660 10.739264 32 H 4.940901 4.218814 4.815523 5.690457 6.035508 33 H 3.203857 3.832671 6.120532 4.605633 3.871769 34 H 2.648083 4.578746 5.108101 5.994952 4.136968 35 H 6.393193 4.854219 5.749660 4.886784 6.519103 36 H 6.153568 5.777889 4.341757 6.391555 6.577654 37 H 7.003236 4.628219 5.943322 5.360816 7.591874 38 H 3.702615 5.675466 5.133703 5.598702 3.171073 39 H 4.708078 7.286803 3.369637 7.427929 4.306932 40 H 4.986870 8.486826 2.159289 9.959134 6.266784 41 H 5.781193 9.433181 2.138943 9.846514 5.544522 42 H 1.080659 6.923278 5.139200 8.155143 3.146952 43 H 7.607716 1.079181 9.805859 2.942460 8.489476 44 H 3.132014 8.509057 6.182859 8.500607 1.080530 45 H 9.029462 2.734905 11.337361 2.159061 9.482284 46 H 7.255448 4.024911 8.833429 2.140989 6.933473 47 H 10.735291 5.073702 13.185210 3.402323 10.807123 48 H 9.313774 5.888653 11.124702 3.401640 8.674834 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454208 1.434405 32 H 6.809179 6.133864 8.073759 7.511003 8.384840 33 H 5.709572 4.866139 6.793960 6.099971 6.965716 34 H 7.037268 6.422669 8.245259 7.725902 8.553203 35 H 6.208883 4.685957 7.148647 5.868588 7.006719 36 H 7.673294 6.362448 8.730105 7.598711 8.701645 37 H 6.500640 5.568159 7.600443 6.816539 7.742317 38 H 6.934350 5.214794 7.774853 6.282920 7.495150 39 H 8.815326 7.018246 9.696777 8.090648 9.378227 40 H 11.126211 10.208078 12.358852 11.536322 12.551055 41 H 11.224211 9.494967 12.156473 10.573942 11.864469 42 H 9.154337 8.433620 10.255860 9.616245 10.469794 43 H 2.921022 4.307785 4.254801 5.307926 5.290334 44 H 9.644610 8.103584 10.338539 8.912545 10.006115 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282756 3.277206 0.000000 34 H 9.915865 2.613035 1.778631 0.000000 35 H 8.253172 3.057151 4.231626 4.726589 0.000000 36 H 9.984719 2.502766 4.713980 4.540445 1.774279 37 H 9.057411 2.480725 4.851980 4.875153 1.772862 38 H 8.660178 4.038193 2.586014 3.467528 3.459955 39 H 10.528895 4.291897 4.529119 4.591818 3.529982 40 H 13.912166 4.480256 6.133127 4.639565 6.470632 41 H 13.013085 5.771310 6.598838 6.124992 5.566014 42 H 11.739096 4.899305 3.588792 2.548364 6.825062 43 H 6.630674 5.153877 4.677170 5.364105 5.908643 44 H 10.977098 6.968152 4.766734 5.188992 7.119650 45 H 4.581282 6.841833 5.931426 7.069505 6.667527 46 H 4.598915 5.560678 4.360232 5.905422 3.838061 47 H 2.670947 8.953423 7.691461 9.091734 8.164386 48 H 2.672875 8.037523 6.577187 8.241470 6.090490 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971647 4.804892 0.000000 39 H 3.128717 4.680013 2.435980 0.000000 40 H 4.990789 6.172174 6.056502 4.945695 0.000000 41 H 4.505576 6.271622 4.790555 2.501494 4.290933 42 H 6.420768 7.176763 4.530103 5.371892 4.624021 43 H 6.813187 5.588181 6.670860 8.347799 9.325441 44 H 7.261058 8.340701 3.696194 4.694889 7.081798 45 H 7.979229 6.701744 7.471923 9.321984 11.165787 46 H 5.535882 4.965235 4.288112 5.996059 9.448520 47 H 9.713304 8.508987 8.810380 10.755602 13.263515 48 H 7.846765 7.236272 6.354729 8.060396 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240362 0.000000 43 H 10.477869 7.589930 0.000000 44 H 5.812867 4.161988 9.319742 0.000000 45 H 11.661205 9.215397 2.264156 10.139417 0.000000 46 H 8.474607 7.866832 4.773339 7.333061 4.286455 47 H 13.207974 11.078423 4.708017 11.277630 2.455118 48 H 10.516627 10.006972 6.327844 8.855435 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995260740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2295 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2828 2482. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000228 -0.000000908 -0.000000644 2 9 0.000000103 -0.000000848 -0.000000165 3 9 0.000000131 0.000000223 -0.000000023 4 8 -0.000000076 0.000000386 0.000000313 5 7 -0.000000013 -0.000000444 0.000000844 6 7 0.000000106 -0.000000003 -0.000000538 7 7 -0.000000419 -0.000000022 0.000001060 8 7 -0.000000130 -0.000000540 0.000001619 9 7 -0.000000022 0.000001042 -0.000000012 10 6 0.000000072 0.000000020 -0.000000158 11 6 0.000000109 -0.000000250 -0.000000574 12 6 0.000000028 -0.000000429 0.000000544 13 6 0.000000077 0.000000080 -0.000000008 14 6 0.000000080 0.000000345 -0.000000929 15 6 -0.000000018 -0.000000395 -0.000000463 16 6 -0.000000104 -0.000000413 -0.000000143 17 6 -0.000000073 0.000000529 0.000000115 18 6 0.000000080 -0.000000337 -0.000000467 19 6 0.000000208 -0.000000318 -0.000000047 20 6 -0.000000048 0.000000578 0.000000096 21 6 -0.000000073 -0.000000505 0.000001372 22 6 0.000000151 -0.000000784 -0.000000590 23 6 -0.000000229 0.000000137 -0.000000216 24 6 0.000000057 -0.000000003 -0.000000345 25 6 -0.000000097 0.000000250 0.000001648 26 6 0.000000082 -0.000000276 -0.000000411 27 6 0.000000010 0.000000532 -0.000000183 28 6 0.000000128 0.000000057 -0.000000395 29 6 -0.000000045 0.000000782 -0.000000069 30 6 -0.000000032 0.000000521 -0.000000181 31 6 -0.000000307 0.000000771 0.000000114 32 1 0.000000159 -0.000000457 -0.000000725 33 1 -0.000000001 -0.000000449 0.000000470 34 1 0.000000068 -0.000000850 0.000000265 35 1 0.000000016 0.000000639 -0.000000781 36 1 0.000000059 0.000000450 -0.000000931 37 1 0.000000133 0.000000221 -0.000001299 38 1 -0.000000175 0.000000469 0.000000546 39 1 -0.000000120 0.000000842 0.000000148 40 1 0.000000075 -0.000000671 -0.000000261 41 1 -0.000000126 0.000000948 0.000000137 42 1 0.000000046 -0.000001096 0.000001055 43 1 0.000000196 -0.000001107 -0.000000634 44 1 -0.000000253 0.000000299 0.000001876 45 1 0.000000134 -0.000000665 -0.000000610 46 1 -0.000000082 0.000000674 -0.000000105 47 1 0.000000044 -0.000000177 -0.000000426 48 1 -0.000000136 0.000001155 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000051 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 42 74 76 119 135 DE= 2.05D-11 DEPred=-3.68D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00316 0.00326 0.00474 0.00642 Eigenvalues --- 0.00931 0.01059 0.01215 0.01570 0.01745 Eigenvalues --- 0.01861 0.01987 0.02037 0.02106 0.02129 Eigenvalues --- 0.02174 0.02195 0.02202 0.02216 0.02233 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02307 0.02319 0.02384 0.02440 0.02538 Eigenvalues --- 0.02599 0.02975 0.03186 0.03967 0.04961 Eigenvalues --- 0.05135 0.05211 0.05492 0.05607 0.05690 Eigenvalues --- 0.05851 0.06195 0.06591 0.06718 0.07489 Eigenvalues --- 0.08231 0.08441 0.08798 0.09442 0.12472 Eigenvalues --- 0.14227 0.15280 0.15474 0.15985 0.15992 Eigenvalues --- 0.16002 0.16003 0.16013 0.16025 0.16031 Eigenvalues --- 0.16047 0.16123 0.16183 0.16946 0.17296 Eigenvalues --- 0.18033 0.19689 0.21190 0.21975 0.22216 Eigenvalues --- 0.22886 0.23103 0.23267 0.24137 0.24241 Eigenvalues --- 0.24451 0.24792 0.24898 0.25076 0.25351 Eigenvalues --- 0.25739 0.25995 0.26394 0.27236 0.27735 Eigenvalues --- 0.28731 0.28996 0.29595 0.30806 0.32022 Eigenvalues --- 0.32559 0.32906 0.34415 0.34611 0.34697 Eigenvalues --- 0.34783 0.34916 0.35057 0.35204 0.35427 Eigenvalues --- 0.35525 0.35568 0.35622 0.35665 0.35720 Eigenvalues --- 0.35828 0.35899 0.36023 0.36051 0.36312 Eigenvalues --- 0.37417 0.40879 0.42350 0.42772 0.42993 Eigenvalues --- 0.43491 0.44672 0.45744 0.46523 0.46869 Eigenvalues --- 0.47176 0.47280 0.47921 0.48160 0.48805 Eigenvalues --- 0.49619 0.50014 0.51132 0.51499 0.52604 Eigenvalues --- 0.53777 0.54440 0.55473 0.56755 0.62163 Eigenvalues --- 0.63751 0.67804 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.32511000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58416 0.41584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85524 0.00000 -0.00000 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A36 1.98293 -0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 -0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 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A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 -0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 0.00000 -0.00000 -0.00000 -0.00000 3.13124 D5 -2.79976 -0.00000 -0.00001 -0.00000 -0.00001 -2.79977 D6 -0.71852 -0.00000 -0.00001 -0.00000 -0.00001 -0.71853 D7 1.40388 0.00000 -0.00001 -0.00000 -0.00001 1.40388 D8 3.11044 0.00000 0.00001 -0.00000 0.00001 3.11044 D9 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D10 -0.99012 0.00000 0.00001 -0.00000 0.00001 -0.99011 D11 1.09649 0.00000 0.00001 -0.00000 0.00001 1.09650 D12 -3.12427 0.00000 0.00001 -0.00000 0.00001 -3.12426 D13 2.11072 0.00000 0.00002 -0.00000 0.00002 2.11073 D14 -2.08585 0.00000 0.00002 -0.00000 0.00002 -2.08584 D15 -0.02343 0.00000 0.00002 -0.00000 0.00002 -0.02341 D16 -0.00630 -0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D18 -3.11065 -0.00000 -0.00001 0.00000 -0.00001 -3.11066 D19 0.03583 -0.00000 -0.00001 0.00000 -0.00001 0.03583 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 -0.00000 0.00000 -0.00000 -3.12294 D22 0.00223 0.00000 -0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D26 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 -0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 -0.00000 0.00000 -0.80295 D35 1.24611 0.00000 0.00000 -0.00000 0.00000 1.24611 D36 1.19603 -0.00000 0.00000 -0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 -0.00000 0.00000 -2.92357 D38 -0.87450 -0.00000 0.00000 -0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 -0.00000 0.00000 0.00000 0.00000 1.14112 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14232 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 -0.00000 0.00000 0.00000 0.00000 -0.97507 D53 2.17368 0.00000 0.00000 0.00000 0.00000 2.17368 D54 1.12245 -0.00000 0.00000 -0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 0.00000 3.10991 D59 1.01871 0.00000 0.00000 -0.00000 0.00000 1.01871 D60 -3.11982 0.00000 0.00000 -0.00000 0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 -0.00000 0.00000 -1.02952 D63 1.94783 -0.00000 -0.00000 -0.00000 -0.00000 1.94783 D64 -1.22013 0.00000 -0.00000 -0.00000 -0.00000 -1.22013 D65 -2.15826 -0.00000 -0.00000 -0.00000 -0.00000 -2.15826 D66 0.95696 0.00000 -0.00000 -0.00000 -0.00000 0.95696 D67 -0.09072 0.00000 -0.00000 -0.00000 -0.00000 -0.09072 D68 3.02450 0.00000 -0.00000 -0.00000 -0.00000 3.02450 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 0.00000 -0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 -0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 -0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02260 0.00000 0.00002 0.00000 0.00002 -3.02258 D90 0.11994 0.00000 0.00002 0.00000 0.00002 0.11996 D91 0.12569 0.00000 0.00002 0.00000 0.00002 0.12571 D92 -3.01495 0.00000 0.00002 0.00000 0.00002 -3.01493 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000012 0.000004 NO Predicted change in Energy=-1.536023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759745 2.566666 2 9 0 -3.543448 -1.055016 1.754648 3 9 0 -7.013405 -1.082250 -1.381413 4 8 0 -0.862328 0.244485 -1.287206 5 7 0 -2.099026 2.037831 0.691489 6 7 0 1.536901 -1.035411 0.247052 7 7 0 -1.809538 2.731378 -0.433506 8 7 0 -3.459861 3.749808 0.707979 9 7 0 8.612170 1.017429 -1.643666 10 6 0 -1.548991 -0.227374 -0.153781 11 6 0 -0.892898 -1.582424 0.254270 12 6 0 -1.400887 0.801086 0.990624 13 6 0 -3.031318 -0.457726 -0.478489 14 6 0 -0.803450 -2.536940 -0.940211 15 6 0 0.470512 -1.411106 0.874469 16 6 0 -3.957856 -0.859283 0.478595 17 6 0 -3.517290 -0.278520 -1.772413 18 6 0 2.641099 -0.992001 1.073310 19 6 0 -5.295856 -1.076202 0.211069 20 6 0 -4.853214 -0.484074 -2.093821 21 6 0 -3.086833 2.660098 1.352019 22 6 0 2.395869 -1.350549 2.367408 23 6 0 -5.720539 -0.879297 -1.091551 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652977 3.745243 -0.378278 26 6 0 5.119437 -0.637628 1.247370 27 6 0 3.985958 -0.089384 -0.805810 28 6 0 6.322552 -0.229852 0.699572 29 6 0 5.185190 0.320022 -1.363232 30 6 0 6.361199 0.252941 -0.611908 31 6 0 7.606798 0.676018 -1.183752 32 1 0 -1.543582 -2.021499 1.015022 33 1 0 -0.341151 1.025304 1.121053 34 1 0 -1.805793 0.414220 1.924127 35 1 0 -0.140027 -2.123280 -1.698986 36 1 0 -1.788612 -2.697627 -1.382194 37 1 0 -0.408846 -3.503375 -0.619119 38 1 0 -1.035531 1.201921 -1.363727 39 1 0 -2.814120 0.022700 -2.538474 40 1 0 -5.978578 -1.386718 0.991348 41 1 0 -5.223742 -0.343236 -3.101752 42 1 0 -3.491612 2.291169 2.283614 43 1 0 3.081606 -1.391261 3.199718 44 1 0 -2.680962 4.504535 -1.146547 45 1 0 5.108598 -1.019346 2.261952 46 1 0 3.068362 -0.041333 -1.378738 47 1 0 7.236036 -0.286056 1.280168 48 1 0 5.216742 0.693652 -2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629864 4.257932 6.293238 0.000000 5 N 5.098629 3.575244 6.179236 2.942915 0.000000 6 N 2.557510 5.299356 8.704127 3.122240 4.781454 7 N 5.972406 4.704386 6.520930 2.794754 1.352932 8 N 7.172579 4.918215 6.351536 4.797419 2.187009 9 N 9.349651 12.790724 15.768197 9.512656 11.010172 10 C 3.871294 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691031 2.935884 6.377607 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118975 6.393303 2.803605 5.026878 15 C 1.748576 4.124729 7.823437 3.031548 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611619 3.608557 2.749142 3.667120 18 C 2.536731 6.222284 9.962091 4.401697 5.638657 19 C 6.514871 2.335384 2.342224 4.862634 4.488623 20 C 7.391058 4.105140 2.351971 4.136254 4.658703 21 C 5.970967 3.764662 6.074108 4.212970 1.341372 22 C 1.717605 5.978152 10.132131 5.149387 5.873151 23 C 7.476091 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597609 11.121870 5.186145 6.576433 25 C 7.105462 5.327739 6.582120 4.035825 2.089622 26 C 4.709790 8.687757 12.422321 6.556197 7.718373 27 C 4.970124 8.011264 11.059073 4.883553 6.617702 28 C 6.082374 9.956507 13.524231 7.469590 8.721549 29 C 6.287467 9.370220 12.278942 6.048467 7.760963 30 C 6.764312 10.267102 13.463094 7.255029 8.744145 31 C 8.194885 11.660132 14.726878 8.480745 9.978682 32 H 2.772961 2.341068 6.045168 3.301370 4.109909 33 H 3.318802 3.870902 7.431225 2.584766 2.073611 34 H 3.408566 2.281847 6.347066 3.351358 2.059489 35 H 4.370560 4.965084 6.959018 2.509500 5.183329 36 H 4.781766 3.951885 5.468812 3.085944 5.178908 37 H 3.809007 4.631950 7.075531 3.833854 5.939644 38 H 5.231707 4.594309 6.399432 0.975981 2.460423 39 H 6.470621 4.486010 4.493740 2.329024 3.873600 40 H 6.910537 2.573424 2.606447 5.833408 5.183472 41 H 8.348632 5.187932 2.590097 4.760244 5.460954 42 H 5.864614 3.388133 6.100443 4.883933 2.130337 43 H 2.453821 6.789155 11.090153 6.193768 6.699913 44 H 8.045485 6.330042 7.073711 4.634139 3.130760 45 H 4.441694 8.666979 12.657844 7.060152 7.985144 46 H 4.893055 7.386589 10.135361 3.942131 5.942277 47 H 6.784520 10.817288 14.517731 8.512132 9.637965 48 H 7.108815 9.843579 12.398708 6.192864 8.047533 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630809 12.598812 0.000000 10 C 3.215015 2.983345 4.495779 10.344974 0.000000 11 C 2.490622 4.463424 5.935306 10.035324 1.559847 12 C 3.543475 2.433345 3.607523 10.356042 1.545744 13 C 4.661411 3.415429 4.392573 11.794259 1.534859 14 C 3.023479 5.387406 7.021129 10.088721 2.551157 15 C 1.293053 4.906078 6.489267 8.861456 2.556738 16 C 5.502453 4.282528 4.641587 12.885325 2.569405 17 C 5.495086 3.710603 4.731074 12.199175 2.548880 18 C 1.379797 5.995183 7.735628 6.861010 4.432523 19 C 6.832974 5.202649 5.187308 14.186491 3.859096 20 C 6.827681 4.728609 5.264719 13.556317 3.840253 21 C 6.021350 2.196512 1.319623 12.187665 3.601373 22 C 2.309339 6.495590 7.940839 7.767782 4.814544 23 C 7.381508 5.363387 5.456883 14.468205 4.325069 24 C 2.456619 6.692309 8.566945 5.386746 5.534373 25 C 6.387548 1.319986 1.353158 11.659577 4.129270 26 C 3.740780 7.885825 9.651160 4.826644 6.826380 27 C 2.828668 6.456243 8.513001 4.829998 5.574930 28 C 4.874028 8.728323 10.560936 3.505542 7.917664 29 C 4.211914 7.456892 9.528392 3.508449 6.863789 30 C 5.066706 8.540223 10.508254 2.591493 7.937990 31 C 6.466826 9.667200 11.640352 1.157089 9.257723 32 H 3.324383 4.975822 6.088874 10.928998 2.141265 33 H 2.921900 2.735599 4.161719 9.370469 2.157146 34 H 4.010937 3.305702 3.916772 11.028462 2.189815 35 H 2.789733 5.287382 7.162956 9.298821 2.822640 36 H 4.059118 5.511311 6.980782 11.047456 2.769218 37 H 3.259912 6.392850 7.979883 10.142293 3.499807 38 H 3.770632 1.950291 4.081797 9.653525 1.941776 39 H 5.273532 3.574495 4.984754 11.504359 2.711061 40 H 7.560412 6.030740 5.727838 15.020425 4.719814 41 H 7.576272 5.313152 5.863304 13.978909 4.712511 42 H 6.363934 3.225817 2.147385 12.788569 4.007209 43 H 3.351265 7.356613 8.685053 7.736103 5.834639 44 H 7.100950 2.100451 2.148387 11.829703 4.965673 45 H 4.100865 8.318294 9.928653 5.628261 7.126463 46 H 2.444740 5.689929 7.832294 5.650219 4.780698 47 H 5.840292 9.688343 11.446302 3.484483 8.901481 48 H 4.840820 7.570383 9.703639 3.489457 7.181959 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422629 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814057 20 C 4.733287 4.804581 2.435015 4.684621 6.165403 21 C 4.900755 2.535537 3.615891 6.121876 5.427473 22 C 3.916007 4.576071 6.192788 4.752211 2.437116 23 C 5.060804 5.081193 2.790246 5.191189 6.517450 24 C 4.939407 5.530796 7.036631 5.330403 3.584172 25 C 5.646418 3.479898 4.221153 6.572850 6.157394 26 C 6.166609 6.682099 8.333413 6.593443 4.727561 27 C 5.211159 5.747888 7.034556 5.380243 4.114444 28 C 7.354622 7.797375 9.430516 7.667558 5.972631 29 C 6.571055 7.010597 8.300522 6.648683 5.498391 30 C 7.532646 7.944718 9.420309 7.695675 6.299093 31 C 8.911415 9.267252 10.721581 9.006369 7.714853 32 H 1.093124 2.826295 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579863 34 H 2.758331 1.088596 2.834566 4.233022 3.100833 35 H 2.162070 4.168415 3.552921 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416013 2.742488 3.769922 3.755742 39 H 3.750591 3.880418 2.126387 3.626155 4.949019 40 H 5.142541 5.073632 3.421957 5.642330 6.450195 41 H 5.617355 5.715876 3.420722 5.387354 7.026750 42 H 5.086873 2.874596 3.923965 6.397648 5.602763 43 H 4.950645 5.457034 7.195035 5.791826 3.496425 44 H 6.496964 4.463365 5.019271 7.290405 7.000793 45 H 6.353408 6.877764 8.607187 6.892695 4.856998 46 H 4.553378 5.128131 6.179800 4.627233 3.701628 47 H 8.295337 8.709889 10.418297 8.638860 6.870419 48 H 7.031988 7.427467 8.542413 6.982343 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729289 4.310782 6.798876 4.487927 4.987959 22 C 6.646712 7.297452 1.365057 7.992978 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798462 1.474481 9.249585 9.165301 25 C 4.861955 4.345264 7.250920 5.529781 5.066681 26 C 9.112486 9.156479 2.509589 10.475906 10.518598 27 C 8.083726 7.567617 2.480818 9.389352 8.941237 28 C 10.302029 10.145717 3.778048 11.659432 11.522388 29 C 9.400978 8.732631 3.759061 10.690191 10.097023 30 C 10.435954 9.960611 4.269542 11.761413 11.335886 31 C 11.783963 11.180474 5.703928 13.095583 12.546950 32 H 2.732622 3.834488 4.309851 3.952150 4.793981 33 H 4.128556 4.489985 3.600779 5.458343 5.742156 34 H 2.888382 4.132011 4.740907 4.163708 5.122267 35 H 4.573333 3.848953 4.086573 5.597076 5.005699 36 H 3.398186 2.998780 5.344249 4.179506 3.846819 37 H 4.559788 4.625170 4.298078 5.519352 5.571655 38 H 4.022773 2.918537 4.926465 5.081358 4.236782 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660713 4.801595 7.060750 4.346254 5.358906 43 H 7.565814 8.337008 2.207954 8.900177 9.581540 44 H 5.748225 4.895791 7.966431 6.310738 5.522882 45 H 9.241568 9.551485 2.739008 10.604811 10.885631 46 H 7.313444 6.601670 2.664370 8.576630 7.966099 47 H 11.237186 11.178208 4.653450 12.602207 12.552808 48 H 9.734361 8.808966 4.626268 10.970960 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868503 0.000000 23 C 5.043288 8.835301 0.000000 24 C 7.775677 2.538228 9.791866 0.000000 25 C 2.087989 7.680934 5.595092 7.925375 0.000000 26 C 8.844706 3.029944 11.092071 1.398755 9.069880 27 C 7.889249 3.766727 9.742776 1.398227 7.678712 28 C 9.864787 4.410950 12.192864 2.419302 9.875387 29 C 9.015260 4.948615 10.974839 2.418631 8.610409 30 C 9.945689 5.212614 12.144151 2.795255 9.669857 31 C 11.167832 6.623556 13.418100 4.229659 10.739271 32 H 4.940905 4.218814 4.815521 5.690457 6.035508 33 H 3.203852 3.832669 6.120534 4.605633 3.871771 34 H 2.648082 4.578742 5.108104 5.994950 4.136968 35 H 6.393200 4.854219 5.749659 4.886783 6.519107 36 H 6.153578 5.777890 4.341756 6.391554 6.577656 37 H 7.003242 4.628220 5.943320 5.360814 7.591877 38 H 3.702620 5.675471 5.133697 5.598710 3.171077 39 H 4.708097 7.286802 3.369637 7.427929 4.306941 40 H 4.986882 8.486826 2.159289 9.959135 6.266779 41 H 5.781217 9.433179 2.138943 9.846513 5.544529 42 H 1.080659 6.923263 5.139232 8.155132 3.146952 43 H 7.607703 1.079181 9.805858 2.942459 8.489475 44 H 3.132014 8.509060 6.182855 8.500616 1.080530 45 H 9.029473 2.734906 11.337363 2.159061 9.482308 46 H 7.255425 4.024910 8.833427 2.140989 6.933455 47 H 10.735298 5.073702 13.185212 3.402323 10.807146 48 H 9.313754 5.888652 11.124701 3.401640 8.674822 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709581 4.866128 6.793967 6.099961 6.965715 34 H 7.037272 6.422660 8.245263 7.725894 8.553201 35 H 6.208876 4.685962 7.148641 5.868593 7.006718 36 H 7.673288 6.362453 8.730100 7.598716 8.701644 37 H 6.500631 5.568167 7.600435 6.816547 7.742317 38 H 6.934363 5.214795 7.774867 6.282922 7.495159 39 H 8.815327 7.018244 9.696778 8.090646 9.378227 40 H 11.126214 10.208077 12.358854 11.536322 12.551056 41 H 11.224210 9.494965 12.156472 10.573941 11.864468 42 H 9.154333 8.433601 10.255854 9.616225 10.469781 43 H 2.921023 4.307782 4.254801 5.307924 5.290333 44 H 9.644631 8.103581 10.338561 8.912544 10.006127 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282755 3.277208 0.000000 34 H 9.915863 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231625 4.726588 0.000000 36 H 9.984718 2.502766 4.713980 4.540446 1.774279 37 H 9.057411 2.480725 4.851980 4.875153 1.772862 38 H 8.660186 4.038193 2.586017 3.467529 3.459955 39 H 10.528896 4.291894 4.529120 4.591821 3.529978 40 H 13.912167 4.480257 6.133128 4.639568 6.470634 41 H 13.013085 5.771307 6.598840 6.124996 5.566010 42 H 11.739083 4.899311 3.588784 2.548362 6.825070 43 H 6.630672 5.153878 4.677168 5.364100 5.908644 44 H 10.977110 6.968152 4.766737 5.188992 7.119654 45 H 4.581282 6.841830 5.931442 7.069515 6.667515 46 H 4.598915 5.560681 4.360211 5.905407 3.838075 47 H 2.670947 8.953421 7.691472 9.091741 8.164378 48 H 2.672875 8.037525 6.577173 8.241459 6.090499 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971644 4.804892 0.000000 39 H 3.128711 4.680008 2.435975 0.000000 40 H 4.990792 6.172176 6.056496 4.945695 0.000000 41 H 4.505570 6.271616 4.790549 2.501493 4.290932 42 H 6.420782 7.176771 4.530109 5.371916 4.624046 43 H 6.813188 5.588183 6.670864 8.347797 9.325441 44 H 7.261058 8.340702 3.696196 4.694895 7.081788 45 H 7.979219 6.701728 7.471940 9.321985 11.165790 46 H 5.535892 4.965252 4.288105 5.996056 9.448518 47 H 9.713296 8.508975 8.810396 10.755604 13.263518 48 H 7.846773 7.236284 6.354726 8.060394 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240395 0.000000 43 H 10.477867 7.589910 0.000000 44 H 5.812868 4.161989 9.319744 0.000000 45 H 11.661205 9.215400 2.264160 10.139446 0.000000 46 H 8.474604 7.866806 4.773336 7.333045 4.286455 47 H 13.207974 11.078422 4.708018 11.277658 2.455118 48 H 10.516626 10.006948 6.327841 8.855425 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993175993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3130 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 -0.000000968 -0.000000692 2 9 0.000000101 -0.000000833 -0.000000319 3 9 -0.000000070 0.000000203 -0.000000087 4 8 -0.000000062 0.000000472 0.000000188 5 7 -0.000000087 -0.000000372 0.000000859 6 7 -0.000000035 -0.000000035 -0.000000426 7 7 -0.000000173 -0.000000004 0.000001416 8 7 -0.000000256 -0.000000326 0.000001598 9 7 -0.000000090 0.000001040 0.000000031 10 6 -0.000000053 -0.000000009 0.000000056 11 6 0.000000073 -0.000000153 -0.000000527 12 6 -0.000000039 -0.000000342 0.000000426 13 6 -0.000000086 -0.000000004 0.000000027 14 6 0.000000080 0.000000328 -0.000000913 15 6 0.000000165 -0.000000316 -0.000000567 16 6 0.000000081 -0.000000375 -0.000000138 17 6 0.000000019 0.000000527 0.000000199 18 6 0.000000008 -0.000000306 -0.000000502 19 6 0.000000163 -0.000000326 -0.000000110 20 6 -0.000000107 0.000000592 0.000000023 21 6 0.000000157 -0.000000885 0.000001190 22 6 0.000000181 -0.000000830 -0.000000525 23 6 0.000000007 0.000000137 0.000000008 24 6 0.000000078 -0.000000012 -0.000000351 25 6 -0.000000187 0.000000075 0.000001520 26 6 0.000000167 -0.000000226 -0.000000410 27 6 -0.000000035 0.000000501 -0.000000241 28 6 0.000000050 0.000000085 -0.000000429 29 6 0.000000045 0.000000746 -0.000000037 30 6 0.000000020 0.000000536 -0.000000162 31 6 -0.000000290 0.000000748 0.000000061 32 1 0.000000155 -0.000000465 -0.000000706 33 1 -0.000000035 -0.000000469 0.000000455 34 1 0.000000082 -0.000000826 0.000000231 35 1 0.000000014 0.000000640 -0.000000778 36 1 0.000000067 0.000000449 -0.000000930 37 1 0.000000130 0.000000221 -0.000001311 38 1 -0.000000106 0.000000459 0.000000533 39 1 -0.000000124 0.000000859 0.000000149 40 1 0.000000099 -0.000000672 -0.000000255 41 1 -0.000000139 0.000000969 0.000000106 42 1 -0.000000040 -0.000001055 0.000001081 43 1 0.000000209 -0.000001109 -0.000000636 44 1 -0.000000267 0.000000335 0.000001899 45 1 0.000000124 -0.000000620 -0.000000575 46 1 -0.000000071 0.000000637 -0.000000120 47 1 0.000000023 -0.000000137 -0.000000395 48 1 -0.000000151 0.000001120 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000049 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 42 74 76 119 136 DE= -4.55D-12 DEPred=-1.54D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00261 0.00324 0.00329 0.00439 0.00640 Eigenvalues --- 0.00913 0.01044 0.01199 0.01570 0.01734 Eigenvalues --- 0.01861 0.01994 0.02036 0.02107 0.02129 Eigenvalues --- 0.02174 0.02194 0.02201 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02305 Eigenvalues --- 0.02307 0.02319 0.02385 0.02413 0.02539 Eigenvalues --- 0.02608 0.02973 0.03176 0.03968 0.04943 Eigenvalues --- 0.04967 0.05210 0.05491 0.05605 0.05690 Eigenvalues --- 0.05846 0.06162 0.06603 0.06684 0.07365 Eigenvalues --- 0.07662 0.08406 0.08775 0.09440 0.12491 Eigenvalues --- 0.14226 0.15122 0.15433 0.15986 0.15993 Eigenvalues --- 0.16002 0.16004 0.16015 0.16025 0.16030 Eigenvalues --- 0.16045 0.16126 0.16186 0.16911 0.17327 Eigenvalues --- 0.18026 0.19689 0.21230 0.21969 0.22215 Eigenvalues --- 0.22869 0.23111 0.23247 0.24126 0.24230 Eigenvalues --- 0.24444 0.24806 0.24894 0.25080 0.25356 Eigenvalues --- 0.25740 0.25995 0.26401 0.27266 0.27653 Eigenvalues --- 0.28759 0.29008 0.29602 0.30739 0.32030 Eigenvalues --- 0.32584 0.32888 0.34440 0.34622 0.34697 Eigenvalues --- 0.34783 0.34915 0.35070 0.35224 0.35434 Eigenvalues --- 0.35527 0.35573 0.35620 0.35662 0.35722 Eigenvalues --- 0.35840 0.35901 0.36019 0.36050 0.36329 Eigenvalues --- 0.37477 0.40849 0.42413 0.42764 0.42999 Eigenvalues --- 0.43503 0.44675 0.45788 0.46527 0.46766 Eigenvalues --- 0.47086 0.47278 0.47925 0.48160 0.48668 Eigenvalues --- 0.49639 0.49979 0.51331 0.51535 0.52570 Eigenvalues --- 0.53817 0.54547 0.55617 0.56760 0.62270 Eigenvalues --- 0.63680 0.67689 1.30551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.98638880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61086430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 0.00000 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D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13033 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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=-2.208951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759756 2.566657 2 9 0 -3.543446 -1.055035 1.754642 3 9 0 -7.013408 -1.082236 -1.381413 4 8 0 -0.862329 0.244491 -1.287204 5 7 0 -2.099027 2.037827 0.691500 6 7 0 1.536902 -1.035411 0.247047 7 7 0 -1.809532 2.731382 -0.433488 8 7 0 -3.459863 3.749803 0.707994 9 7 0 8.612174 1.017420 -1.643669 10 6 0 -1.548992 -0.227374 -0.153780 11 6 0 -0.892897 -1.582426 0.254262 12 6 0 -1.400890 0.801079 0.990630 13 6 0 -3.031319 -0.457725 -0.478490 14 6 0 -0.803449 -2.536936 -0.940223 15 6 0 0.470513 -1.411110 0.874463 16 6 0 -3.957856 -0.859290 0.478592 17 6 0 -3.517293 -0.278505 -1.772411 18 6 0 2.641099 -0.992003 1.073307 19 6 0 -5.295856 -1.076206 0.211066 20 6 0 -4.853218 -0.484055 -2.093819 21 6 0 -3.086839 2.660089 1.352028 22 6 0 2.395869 -1.350557 2.367402 23 6 0 -5.720540 -0.879287 -1.091551 24 6 0 3.935184 -0.570503 0.506050 25 6 0 -2.652974 3.745245 -0.378259 26 6 0 5.119428 -0.637568 1.247390 27 6 0 3.985970 -0.089443 -0.805834 28 6 0 6.322543 -0.229795 0.699591 29 6 0 5.185203 0.319961 -1.363255 30 6 0 6.361201 0.252936 -0.611911 31 6 0 7.606801 0.676011 -1.183756 32 1 0 -1.543580 -2.021505 1.015014 33 1 0 -0.341154 1.025297 1.121064 34 1 0 -1.805799 0.414209 1.924129 35 1 0 -0.140026 -2.123271 -1.698997 36 1 0 -1.788611 -2.697620 -1.382207 37 1 0 -0.408846 -3.503372 -0.619136 38 1 0 -1.035527 1.201929 -1.363716 39 1 0 -2.814124 0.022722 -2.538470 40 1 0 -5.978577 -1.386728 0.991344 41 1 0 -5.223748 -0.343206 -3.101748 42 1 0 -3.491623 2.291154 2.283619 43 1 0 3.081606 -1.391276 3.199712 44 1 0 -2.680955 4.504542 -1.146524 45 1 0 5.108580 -1.019235 2.261991 46 1 0 3.068382 -0.041434 -1.378778 47 1 0 7.236019 -0.285953 1.280206 48 1 0 5.216763 0.693543 -2.380279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629863 4.257932 6.293238 0.000000 5 N 5.098628 3.575250 6.179231 2.942915 0.000000 6 N 2.557510 5.299355 8.704130 3.122241 4.781455 7 N 5.972402 4.704394 6.520933 2.794754 1.352932 8 N 7.172579 4.918224 6.351527 4.797417 2.187009 9 N 9.349652 12.790726 15.768200 9.512660 11.010181 10 C 3.871293 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091066 6.355020 2.390539 3.840853 12 C 3.691030 2.935885 6.377603 2.405902 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118970 6.393308 2.803604 5.026877 15 C 1.748576 4.124726 7.823439 3.031548 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448747 17 C 6.256460 3.611619 3.608557 2.749142 3.667115 18 C 2.536731 6.222282 9.962093 4.401697 5.638656 19 C 6.514870 2.335384 2.342224 4.862634 4.488622 20 C 7.391060 4.105141 2.351971 4.136254 4.658697 21 C 5.970968 3.764669 6.074096 4.212968 1.341372 22 C 1.717605 5.978149 10.132132 5.149386 5.873149 23 C 7.476091 3.587680 1.340416 4.990328 4.980380 24 C 3.983940 7.597608 11.121872 5.186146 6.576434 25 C 7.105459 5.327748 6.582117 4.035823 2.089622 26 C 4.709789 8.687748 12.422320 6.556189 7.718345 27 C 4.970126 8.011274 11.059080 4.883568 6.617740 28 C 6.082374 9.956500 13.524231 7.469584 8.721526 29 C 6.287469 9.370230 12.278949 6.048481 7.760998 30 C 6.764313 10.267103 13.463097 7.255032 8.744152 31 C 8.194886 11.660134 14.726881 8.480748 9.978689 32 H 2.772960 2.341064 6.045173 3.301370 4.109910 33 H 3.318798 3.870901 7.431222 2.584770 2.073611 34 H 3.408569 2.281845 6.347058 3.351358 2.059489 35 H 4.370560 4.965080 6.959023 2.509500 5.183329 36 H 4.781766 3.951880 5.468818 3.085942 5.178907 37 H 3.809009 4.631943 7.075536 3.833854 5.939643 38 H 5.231702 4.594313 6.399437 0.975981 2.460422 39 H 6.470622 4.486010 4.493740 2.329024 3.873593 40 H 6.910536 2.573424 2.606447 5.833408 5.183472 41 H 8.348634 5.187932 2.590097 4.760245 5.460946 42 H 5.864620 3.388139 6.100425 4.883932 2.130338 43 H 2.453820 6.789153 11.090154 6.193769 6.699913 44 H 8.045481 6.330052 7.073712 4.634137 3.130760 45 H 4.441693 8.666963 12.657842 7.060138 7.985091 46 H 4.893058 7.386608 10.135372 3.942160 5.942348 47 H 6.784519 10.817275 14.517729 8.512121 9.637926 48 H 7.108817 9.843595 12.398718 6.192885 8.047590 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605813 10.630812 12.598822 0.000000 10 C 3.215016 2.983346 4.495778 10.344978 0.000000 11 C 2.490623 4.463424 5.935305 10.035324 1.559847 12 C 3.543478 2.433345 3.607524 10.356050 1.545744 13 C 4.661413 3.415434 4.392571 11.794262 1.534859 14 C 3.023480 5.387407 7.021128 10.088718 2.551157 15 C 1.293053 4.906075 6.489267 8.861455 2.556738 16 C 5.502453 4.282535 4.641590 12.885328 2.569404 17 C 5.495089 3.710604 4.731065 12.199179 2.548880 18 C 1.379797 5.995177 7.735627 6.861011 4.432523 19 C 6.832975 5.202656 5.187308 14.186494 3.859096 20 C 6.827685 4.728610 5.264707 13.556321 3.840253 21 C 6.021352 2.196512 1.319623 12.187677 3.601371 22 C 2.309339 6.495584 7.940838 7.767783 4.814543 23 C 7.381510 5.363391 5.456876 14.468207 4.325069 24 C 2.456619 6.692304 8.566945 5.386746 5.534374 25 C 6.387546 1.319986 1.353158 11.659582 4.129270 26 C 3.740783 7.885789 9.651125 4.826643 6.826372 27 C 2.828666 6.456279 8.513044 4.829998 5.574944 28 C 4.874030 8.728292 10.560906 3.505542 7.917658 29 C 4.211912 7.456925 9.528434 3.508449 6.863802 30 C 5.066706 8.540223 10.508261 2.591493 7.937993 31 C 6.466826 9.667202 11.640360 1.157089 9.257727 32 H 3.324383 4.975824 6.088876 10.928998 2.141265 33 H 2.921903 2.735597 4.161720 9.370480 2.157147 34 H 4.010942 3.305702 3.916772 11.028473 2.189814 35 H 2.789733 5.287383 7.162955 9.298817 2.822641 36 H 4.059119 5.511312 6.980780 11.047453 2.769217 37 H 3.259914 6.392851 7.979883 10.142289 3.499807 38 H 3.770628 1.950291 4.081795 9.653525 1.941777 39 H 5.273536 3.574492 4.984741 11.504363 2.711061 40 H 7.560412 6.030747 5.727840 15.020427 4.719813 41 H 7.576276 5.313151 5.863288 13.978913 4.712511 42 H 6.363940 3.225818 2.147384 12.788585 4.007208 43 H 3.351265 7.356608 8.685055 7.736106 5.834639 44 H 7.100946 2.100451 2.148386 11.829705 4.965673 45 H 4.100871 8.318234 9.928588 5.628260 7.126448 46 H 2.444735 5.690002 7.832374 5.650219 4.780725 47 H 5.840294 9.688294 11.446251 3.484484 8.901469 48 H 4.840816 7.570443 9.703710 3.489456 7.181979 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524822 2.530059 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899900 3.873274 2.486674 0.000000 16 C 3.157090 3.091453 1.391306 3.844192 4.480141 17 C 3.563014 3.644044 1.393744 3.627395 4.918468 18 C 3.675400 4.422630 5.905070 4.278555 2.219603 19 C 4.432175 4.393481 2.446658 4.862193 5.814057 20 C 4.733291 4.804577 2.435015 4.684627 6.165406 21 C 4.900755 2.535537 3.615887 6.121874 5.427474 22 C 3.916006 4.576070 6.192788 4.752212 2.437116 23 C 5.060806 5.081190 2.790246 5.191193 6.517452 24 C 4.939408 5.530799 7.036632 5.330403 3.584172 25 C 5.646418 3.479897 4.221155 6.572849 6.157392 26 C 6.166612 6.682079 8.333407 6.593460 4.727563 27 C 5.211156 5.747919 7.034567 5.380224 4.114443 28 C 7.354625 7.797360 9.430512 7.667571 5.972633 29 C 6.571053 7.010625 8.300532 6.648666 5.498390 30 C 7.532646 7.944725 9.420312 7.695673 6.299093 31 C 8.911415 9.267259 10.721584 9.006367 7.714853 32 H 1.093124 2.826294 2.624754 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141512 2.579863 34 H 2.758332 1.088596 2.834563 4.233022 3.100836 35 H 2.162071 4.168416 3.552922 1.089489 2.739092 36 H 2.173475 4.245183 2.716276 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223481 2.416013 2.742492 3.769922 3.755738 39 H 3.750595 3.880415 2.126387 3.626162 4.949022 40 H 5.142541 5.073630 3.421957 5.642329 6.450195 41 H 5.617360 5.715872 3.420722 5.387363 7.026754 42 H 5.086874 2.874597 3.923960 6.397647 5.602767 43 H 4.950645 5.457035 7.195036 5.791826 3.496425 44 H 6.496963 4.463365 5.019274 7.290404 7.000791 45 H 6.353416 6.877725 8.607177 6.892727 4.857003 46 H 4.553373 5.128188 6.179819 4.627194 3.701625 47 H 8.295341 8.709862 10.418289 8.638881 6.870421 48 H 7.031983 7.427511 8.542428 6.982313 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729288 4.310771 6.798877 4.487922 4.987945 22 C 6.646711 7.297454 1.365057 7.992977 8.555851 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249586 9.165304 25 C 4.861960 4.345259 7.250916 5.529784 5.066675 26 C 9.112480 9.156477 2.509590 10.475901 10.518598 27 C 8.083736 7.567626 2.480819 9.389360 8.941245 28 C 10.302024 10.145715 3.778048 11.659428 11.522387 29 C 9.400987 8.732640 3.759062 10.690199 10.097032 30 C 10.435956 9.960614 4.269542 11.761416 11.335890 31 C 11.783966 11.180478 5.703928 13.095586 12.546953 32 H 2.732622 3.834492 4.309850 3.952152 4.793986 33 H 4.128555 4.489984 3.600779 5.458340 5.742154 34 H 2.888377 4.132006 4.740911 4.163702 5.122260 35 H 4.573332 3.848959 4.086574 5.597077 5.005706 36 H 3.398184 2.998785 5.344250 4.179506 3.846827 37 H 4.559786 4.625176 4.298081 5.519352 5.571661 38 H 4.022777 2.918541 4.926459 5.081363 4.236786 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405802 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660709 4.801582 7.060755 4.346245 5.358889 43 H 7.565813 8.337010 2.207955 8.900176 9.581542 44 H 5.748232 4.895788 7.966424 6.310745 5.522879 45 H 9.241556 9.551480 2.739010 10.604802 10.885629 46 H 7.313462 6.601686 2.664370 8.576644 7.966112 47 H 11.237176 11.178204 4.653450 12.602200 12.552806 48 H 9.734375 8.808979 4.626269 10.970972 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868504 0.000000 23 C 5.043277 8.835302 0.000000 24 C 7.775680 2.538228 9.791868 0.000000 25 C 2.087989 7.680929 5.595091 7.925371 0.000000 26 C 8.844676 3.029942 11.092068 1.398755 9.069841 27 C 7.889291 3.766730 9.742783 1.398227 7.678752 28 C 9.864764 4.410949 12.192862 2.419302 9.875354 29 C 9.015300 4.948618 10.974846 2.418631 8.610448 30 C 9.945698 5.212615 12.144154 2.795255 9.669859 31 C 11.167843 6.623557 13.418103 4.229659 10.739275 32 H 4.940906 4.218813 4.815525 5.690457 6.035510 33 H 3.203853 3.832667 6.120531 4.605636 3.871770 34 H 2.648082 4.578745 5.108097 5.994955 4.136968 35 H 6.393198 4.854220 5.749663 4.886783 6.519105 36 H 6.153574 5.777891 4.341760 6.391554 6.577655 37 H 7.003241 4.628223 5.943324 5.360816 7.591876 38 H 3.702618 5.675465 5.133701 5.598705 3.171075 39 H 4.708084 7.286803 3.369637 7.427932 4.306932 40 H 4.986879 8.486825 2.159289 9.959136 6.266785 41 H 5.781201 9.433182 2.138943 9.846517 5.544520 42 H 1.080659 6.923268 5.139216 8.155139 3.146952 43 H 7.607707 1.079181 9.805858 2.942461 8.489472 44 H 3.132014 8.509054 6.182856 8.500610 1.080530 45 H 9.029416 2.734902 11.337358 2.159062 9.482242 46 H 7.255499 4.024915 8.833439 2.140989 6.933534 47 H 10.735255 5.073700 13.185208 3.402323 10.807093 48 H 9.313819 5.888655 11.124712 3.401640 8.674891 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809181 6.133862 8.073760 7.511001 8.384839 33 H 5.709556 4.866167 6.793950 6.099997 6.965724 34 H 7.037257 6.422691 8.245252 7.725923 8.553211 35 H 6.208893 4.685940 7.148655 5.868574 7.006716 36 H 7.673304 6.362435 8.730112 7.598699 8.701642 37 H 6.500658 5.568139 7.600456 6.816521 7.742315 38 H 6.934341 5.214815 7.774848 6.282940 7.495157 39 H 8.815325 7.018254 9.696777 8.090655 9.378231 40 H 11.126208 10.208085 12.358850 11.536330 12.551058 41 H 11.224212 9.494973 12.156474 10.573949 11.864473 42 H 9.154310 8.433645 10.255837 9.616268 10.469794 43 H 2.921019 4.307788 4.254799 5.307930 5.290336 44 H 9.644589 8.103620 10.338523 8.912583 10.006126 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282765 3.277205 0.000000 34 H 9.915873 2.613035 1.778631 0.000000 35 H 8.253168 3.057151 4.231627 4.726589 0.000000 36 H 9.984715 2.502766 4.713980 4.540444 1.774279 37 H 9.057408 2.480725 4.851981 4.875153 1.772862 38 H 8.660185 4.038193 2.586017 3.467528 3.459955 39 H 10.528899 4.291899 4.529120 4.591816 3.529986 40 H 13.912169 4.480257 6.133125 4.639562 6.470634 41 H 13.013089 5.771313 6.598838 6.124989 5.566019 42 H 11.739097 4.899313 3.588786 2.548364 6.825070 43 H 6.630675 5.153876 4.677167 5.364104 5.908644 44 H 10.977111 6.968153 4.766736 5.188992 7.119652 45 H 4.581281 6.841837 5.931394 7.069481 6.667547 46 H 4.598914 5.560675 4.360282 5.905459 3.838029 47 H 2.670947 8.953425 7.691440 9.091718 8.164399 48 H 2.672875 8.037520 6.577226 8.241501 6.090466 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971644 4.804892 0.000000 39 H 3.128718 4.680015 2.435977 0.000000 40 H 4.990791 6.172174 6.056501 4.945695 0.000000 41 H 4.505579 6.271626 4.790553 2.501494 4.290933 42 H 6.420778 7.176771 4.530108 5.371902 4.624038 43 H 6.813188 5.588184 6.670860 8.347799 9.325440 44 H 7.261058 8.340701 3.696195 4.694887 7.081797 45 H 7.979248 6.701777 7.471905 9.321982 11.165781 46 H 5.535857 4.965197 4.288151 5.996072 9.448532 47 H 9.713317 8.509009 8.810368 10.755600 13.263510 48 H 7.846744 7.236242 6.354760 8.060407 11.875647 41 42 43 44 45 41 H 0.000000 42 H 6.240375 0.000000 43 H 10.477869 7.589919 0.000000 44 H 5.812862 4.161988 9.319739 0.000000 45 H 11.661205 9.215349 2.264147 10.139376 0.000000 46 H 8.474615 7.866879 4.773344 7.333124 4.286455 47 H 13.207974 11.078386 4.708013 11.277599 2.455117 48 H 10.516636 10.007012 6.327848 8.855496 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991844468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000000861 -0.000000557 2 9 0.000000157 -0.000000888 -0.000000064 3 9 0.000000250 0.000000238 0.000000014 4 8 -0.000000103 0.000000461 0.000000414 5 7 0.000000232 -0.000000329 0.000000836 6 7 0.000000134 0.000000033 -0.000000522 7 7 -0.000000552 -0.000000116 0.000000813 8 7 -0.000000283 -0.000000829 0.000001519 9 7 0.000000016 0.000001064 -0.000000011 10 6 0.000000073 0.000000079 -0.000000326 11 6 0.000000143 -0.000000267 -0.000000633 12 6 -0.000000014 -0.000000455 0.000000552 13 6 0.000000144 0.000000113 0.000000110 14 6 0.000000051 0.000000395 -0.000000867 15 6 -0.000000104 -0.000000452 -0.000000552 16 6 -0.000000098 -0.000000387 -0.000000282 17 6 -0.000000139 0.000000502 0.000000038 18 6 0.000000259 -0.000000293 -0.000000402 19 6 0.000000156 -0.000000327 -0.000000081 20 6 0.000000043 0.000000575 0.000000129 21 6 -0.000000336 -0.000000288 0.000001506 22 6 0.000000133 -0.000000804 -0.000000703 23 6 -0.000000405 0.000000105 -0.000000270 24 6 -0.000000000 -0.000000022 -0.000000383 25 6 0.000000243 0.000000374 0.000001813 26 6 -0.000000077 -0.000000297 -0.000000427 27 6 0.000000014 0.000000475 -0.000000013 28 6 0.000000194 0.000000078 -0.000000439 29 6 -0.000000117 0.000000795 -0.000000091 30 6 -0.000000025 0.000000511 -0.000000117 31 6 -0.000000242 0.000000768 0.000000050 32 1 0.000000072 -0.000000479 -0.000000700 33 1 0.000000031 -0.000000458 0.000000431 34 1 0.000000106 -0.000000825 0.000000298 35 1 0.000000024 0.000000644 -0.000000779 36 1 0.000000049 0.000000442 -0.000000937 37 1 0.000000156 0.000000209 -0.000001298 38 1 -0.000000192 0.000000400 0.000000582 39 1 -0.000000144 0.000000840 0.000000166 40 1 0.000000059 -0.000000666 -0.000000264 41 1 -0.000000116 0.000000942 0.000000174 42 1 0.000000068 -0.000001166 0.000001077 43 1 0.000000175 -0.000001106 -0.000000648 44 1 -0.000000254 0.000000276 0.000001880 45 1 0.000000134 -0.000000672 -0.000000625 46 1 -0.000000109 0.000000682 -0.000000095 47 1 0.000000058 -0.000000177 -0.000000445 48 1 -0.000000109 0.000001165 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000539 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 0.000000070 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 74 76 119 137 DE= 4.55D-12 DEPred=-2.21D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00319 0.00328 0.00473 0.00638 Eigenvalues --- 0.00924 0.01057 0.01214 0.01573 0.01748 Eigenvalues --- 0.01860 0.01991 0.02038 0.02107 0.02129 Eigenvalues --- 0.02174 0.02195 0.02202 0.02216 0.02233 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02307 0.02319 0.02383 0.02441 0.02540 Eigenvalues --- 0.02620 0.02972 0.03197 0.03967 0.04966 Eigenvalues --- 0.05117 0.05208 0.05492 0.05607 0.05690 Eigenvalues --- 0.05850 0.06164 0.06606 0.06713 0.07510 Eigenvalues --- 0.08204 0.08416 0.08799 0.09443 0.12509 Eigenvalues --- 0.14228 0.15389 0.15479 0.15986 0.15996 Eigenvalues --- 0.16002 0.16004 0.16016 0.16025 0.16031 Eigenvalues --- 0.16049 0.16126 0.16181 0.16935 0.17328 Eigenvalues --- 0.18079 0.19699 0.21316 0.21974 0.22215 Eigenvalues --- 0.22882 0.23111 0.23300 0.24131 0.24246 Eigenvalues --- 0.24479 0.24829 0.24896 0.25078 0.25357 Eigenvalues --- 0.25743 0.25996 0.26397 0.27321 0.27703 Eigenvalues --- 0.28737 0.28993 0.29593 0.30794 0.32068 Eigenvalues --- 0.32591 0.32890 0.34454 0.34625 0.34700 Eigenvalues --- 0.34783 0.34913 0.35076 0.35216 0.35432 Eigenvalues --- 0.35528 0.35578 0.35620 0.35665 0.35723 Eigenvalues --- 0.35846 0.35895 0.36035 0.36049 0.36337 Eigenvalues --- 0.37475 0.40889 0.42399 0.42833 0.43007 Eigenvalues --- 0.43501 0.44673 0.45762 0.46525 0.46855 Eigenvalues --- 0.47246 0.47288 0.47935 0.48159 0.48766 Eigenvalues --- 0.49631 0.49995 0.51325 0.51535 0.52600 Eigenvalues --- 0.53790 0.54396 0.55652 0.56756 0.62184 Eigenvalues --- 0.63752 0.67851 1.30709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.95850573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49985 0.50015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 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0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000015 0.000004 NO Predicted change in Energy=-1.879749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759747 2.566661 2 9 0 -3.543448 -1.055025 1.754645 3 9 0 -7.013406 -1.082246 -1.381415 4 8 0 -0.862329 0.244490 -1.287205 5 7 0 -2.099029 2.037829 0.691496 6 7 0 1.536902 -1.035411 0.247049 7 7 0 -1.809542 2.731380 -0.433497 8 7 0 -3.459864 3.749806 0.707993 9 7 0 8.612175 1.017418 -1.643668 10 6 0 -1.548992 -0.227373 -0.153781 11 6 0 -0.892897 -1.582424 0.254265 12 6 0 -1.400889 0.801083 0.990627 13 6 0 -3.031319 -0.457725 -0.478490 14 6 0 -0.803448 -2.536936 -0.940219 15 6 0 0.470512 -1.411106 0.874465 16 6 0 -3.957856 -0.859286 0.478593 17 6 0 -3.517291 -0.278513 -1.772413 18 6 0 2.641099 -0.992001 1.073308 19 6 0 -5.295856 -1.076205 0.211066 20 6 0 -4.853215 -0.484066 -2.093822 21 6 0 -3.086835 2.660094 1.352030 22 6 0 2.395869 -1.350550 2.367405 23 6 0 -5.720539 -0.879294 -1.091553 24 6 0 3.935184 -0.570503 0.506051 25 6 0 -2.652982 3.745245 -0.378265 26 6 0 5.119432 -0.637596 1.247382 27 6 0 3.985966 -0.089418 -0.805824 28 6 0 6.322548 -0.229822 0.699582 29 6 0 5.185198 0.319986 -1.363245 30 6 0 6.361202 0.252935 -0.611910 31 6 0 7.606802 0.676009 -1.183754 32 1 0 -1.543580 -2.021501 1.015016 33 1 0 -0.341153 1.025302 1.121058 34 1 0 -1.805796 0.414214 1.924129 35 1 0 -0.140025 -2.123272 -1.698993 36 1 0 -1.788610 -2.697622 -1.382203 37 1 0 -0.408845 -3.503371 -0.619129 38 1 0 -1.035532 1.201927 -1.363722 39 1 0 -2.814122 0.022710 -2.538473 40 1 0 -5.978578 -1.386724 0.991344 41 1 0 -5.223744 -0.343224 -3.101752 42 1 0 -3.491613 2.291163 2.283624 43 1 0 3.081605 -1.391265 3.199715 44 1 0 -2.680968 4.504538 -1.146532 45 1 0 5.108588 -1.019285 2.261974 46 1 0 3.068374 -0.041389 -1.378760 47 1 0 7.236027 -0.286002 1.280189 48 1 0 5.216755 0.693589 -2.380261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629862 4.257932 6.293238 0.000000 5 N 5.098626 3.575245 6.179234 2.942915 0.000000 6 N 2.557510 5.299356 8.704128 3.122241 4.781457 7 N 5.972404 4.704386 6.520927 2.794754 1.352932 8 N 7.172575 4.918218 6.351536 4.797420 2.187009 9 N 9.349651 12.790727 15.768200 9.512660 11.010182 10 C 3.871293 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091069 6.355018 2.390539 3.840854 12 C 3.691029 2.935884 6.377606 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118974 6.393305 2.803604 5.026878 15 C 1.748576 4.124728 7.823437 3.031548 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611619 3.608557 2.749142 3.667119 18 C 2.536731 6.222283 9.962092 4.401698 5.638658 19 C 6.514870 2.335384 2.342224 4.862634 4.488622 20 C 7.391058 4.105140 2.351971 4.136254 4.658701 21 C 5.970963 3.764665 6.074108 4.212971 1.341372 22 C 1.717605 5.978151 10.132131 5.149386 5.873150 23 C 7.476090 3.587680 1.340416 4.990328 4.980382 24 C 3.983940 7.597610 11.121871 5.186146 6.576436 25 C 7.105459 5.327740 6.582118 4.035826 2.089622 26 C 4.709789 8.687753 12.422320 6.556193 7.718360 27 C 4.970125 8.011271 11.059077 4.883563 6.617727 28 C 6.082374 9.956504 13.524231 7.469588 8.721540 29 C 6.287468 9.370227 12.278947 6.048477 7.760987 30 C 6.764312 10.267104 13.463097 7.255032 8.744153 31 C 8.194885 11.660134 14.726880 8.480748 9.978691 32 H 2.772961 2.341067 6.045169 3.301370 4.109909 33 H 3.318799 3.870902 7.431224 2.584767 2.073611 34 H 3.408564 2.281846 6.347064 3.351358 2.059489 35 H 4.370561 4.965083 6.959019 2.509500 5.183329 36 H 4.781767 3.951884 5.468814 3.085943 5.178907 37 H 3.809010 4.631948 7.075532 3.833854 5.939644 38 H 5.231705 4.594310 6.399432 0.975981 2.460423 39 H 6.470620 4.486010 4.493740 2.329024 3.873599 40 H 6.910536 2.573424 2.606447 5.833408 5.183471 41 H 8.348632 5.187932 2.590097 4.760244 5.460952 42 H 5.864611 3.388137 6.100444 4.883935 2.130337 43 H 2.453821 6.789154 11.090153 6.193768 6.699912 44 H 8.045482 6.330043 7.073708 4.634139 3.130760 45 H 4.441693 8.666971 12.657843 7.060145 7.985117 46 H 4.893057 7.386600 10.135367 3.942149 5.942320 47 H 6.784520 10.817282 14.517730 8.512127 9.637947 48 H 7.108816 9.843589 12.398715 6.192877 8.047570 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630821 12.598824 0.000000 10 C 3.215016 2.983344 4.495780 10.344978 0.000000 11 C 2.490622 4.463424 5.935306 10.035324 1.559847 12 C 3.543478 2.433345 3.607523 10.356049 1.545744 13 C 4.661413 3.415428 4.392574 11.794262 1.534859 14 C 3.023479 5.387406 7.021130 10.088718 2.551157 15 C 1.293053 4.906078 6.489267 8.861455 2.556738 16 C 5.502454 4.282528 4.641590 12.885328 2.569405 17 C 5.495088 3.710601 4.731075 12.199178 2.548880 18 C 1.379797 5.995184 7.735628 6.861010 4.432524 19 C 6.832974 5.202648 5.187310 14.186494 3.859096 20 C 6.827683 4.728606 5.264719 13.556320 3.840253 21 C 6.021352 2.196512 1.319623 12.187675 3.601374 22 C 2.309339 6.495589 7.940837 7.767782 4.814543 23 C 7.381509 5.363385 5.456884 14.468207 4.325069 24 C 2.456619 6.692313 8.566947 5.386746 5.534374 25 C 6.387551 1.319986 1.353158 11.659590 4.129271 26 C 3.740781 7.885812 9.651143 4.826643 6.826376 27 C 2.828667 6.456271 8.513029 4.829998 5.574939 28 C 4.874030 8.728314 10.560923 3.505542 7.917661 29 C 4.211913 7.456919 9.528421 3.508449 6.863798 30 C 5.066706 8.540232 10.508263 2.591493 7.937993 31 C 6.466826 9.667211 11.640362 1.157089 9.257726 32 H 3.324383 4.975822 6.088875 10.928998 2.141265 33 H 2.921903 2.735600 4.161719 9.370477 2.157146 34 H 4.010939 3.305702 3.916772 11.028469 2.189815 35 H 2.789732 5.287382 7.162958 9.298817 2.822641 36 H 4.059118 5.511310 6.980783 11.047453 2.769218 37 H 3.259912 6.392850 7.979884 10.142288 3.499807 38 H 3.770634 1.950291 4.081798 9.653531 1.941777 39 H 5.273534 3.574492 4.984754 11.504363 2.711061 40 H 7.560412 6.030738 5.727840 15.020427 4.719814 41 H 7.576274 5.313148 5.863303 13.978913 4.712511 42 H 6.363936 3.225817 2.147385 12.788577 4.007211 43 H 3.351265 7.356613 8.685051 7.736105 5.834638 44 H 7.100953 2.100451 2.148387 11.829717 4.965673 45 H 4.100869 8.318267 9.928618 5.628260 7.126455 46 H 2.444737 5.689977 7.832343 5.650219 4.780714 47 H 5.840293 9.688325 11.446277 3.484483 8.901475 48 H 4.840818 7.570425 9.703685 3.489456 7.181972 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480141 17 C 3.563011 3.644047 1.393744 3.627391 4.918466 18 C 3.675400 4.422630 5.905070 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862193 5.814057 20 C 4.733288 4.804580 2.435015 4.684622 6.165404 21 C 4.900756 2.535537 3.615893 6.121877 5.427473 22 C 3.916007 4.576070 6.192787 4.752212 2.437116 23 C 5.060804 5.081192 2.790246 5.191191 6.517451 24 C 4.939408 5.530799 7.036633 5.330402 3.584172 25 C 5.646418 3.479898 4.221153 6.572850 6.157394 26 C 6.166611 6.682089 8.333410 6.593452 4.727562 27 C 5.211157 5.747907 7.034563 5.380232 4.114444 28 C 7.354623 7.797368 9.430515 7.667564 5.972632 29 C 6.571054 7.010615 8.300529 6.648672 5.498390 30 C 7.532646 7.944724 9.420312 7.695673 6.299093 31 C 8.911414 9.267258 10.721584 9.006366 7.714853 32 H 1.093124 2.826294 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579863 34 H 2.758331 1.088596 2.834565 4.233022 3.100833 35 H 2.162071 4.168416 3.552922 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742488 3.769922 3.755742 39 H 3.750592 3.880417 2.126387 3.626157 4.949020 40 H 5.142541 5.073631 3.421957 5.642330 6.450195 41 H 5.617357 5.715875 3.420722 5.387356 7.026751 42 H 5.086874 2.874596 3.923968 6.397650 5.602763 43 H 4.950645 5.457034 7.195035 5.791826 3.496425 44 H 6.496964 4.463365 5.019271 7.290405 7.000794 45 H 6.353412 6.877743 8.607181 6.892712 4.857000 46 H 4.553376 5.128164 6.179812 4.627211 3.701626 47 H 8.295339 8.709875 10.418293 8.638871 6.870420 48 H 7.031985 7.427494 8.542423 6.982325 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729291 4.310783 6.798876 4.487928 4.987959 22 C 6.646711 7.297452 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898369 7.798464 1.474481 9.249586 9.165302 25 C 4.861955 4.345262 7.250921 5.529780 5.066678 26 C 9.112483 9.156478 2.509589 10.475904 10.518598 27 C 8.083732 7.567623 2.480818 9.389357 8.941242 28 C 10.302027 10.145716 3.778048 11.659430 11.522388 29 C 9.400984 8.732637 3.759061 10.690197 10.097029 30 C 10.435957 9.960614 4.269542 11.761415 11.335889 31 C 11.783966 11.180478 5.703928 13.095585 12.546953 32 H 2.732622 3.834489 4.309851 3.952150 4.793982 33 H 4.128556 4.489984 3.600780 5.458342 5.742155 34 H 2.888380 4.132010 4.740908 4.163707 5.122265 35 H 4.573333 3.848955 4.086574 5.597077 5.005701 36 H 3.398185 2.998781 5.344250 4.179506 3.846821 37 H 4.559788 4.625172 4.298079 5.519351 5.571656 38 H 4.022773 2.918537 4.926465 5.081358 4.236782 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660717 4.801596 7.060750 4.346257 5.358907 43 H 7.565813 8.337008 2.207954 8.900176 9.581540 44 H 5.748225 4.895789 7.966432 6.310738 5.522879 45 H 9.241561 9.551482 2.739009 10.604806 10.885630 46 H 7.313455 6.601680 2.664370 8.576639 7.966106 47 H 11.237181 11.178206 4.653450 12.602204 12.552807 48 H 9.734370 8.808975 4.626269 10.970968 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868500 0.000000 23 C 5.043288 8.835301 0.000000 24 C 7.775679 2.538228 9.791868 0.000000 25 C 2.087989 7.680932 5.595091 7.925378 0.000000 26 C 8.844690 3.029943 11.092070 1.398755 9.069864 27 C 7.889275 3.766729 9.742781 1.398227 7.678741 28 C 9.864775 4.410949 12.192863 2.419302 9.875376 29 C 9.015285 4.948616 10.974844 2.418631 8.610439 30 C 9.945696 5.212615 12.144153 2.795255 9.669867 31 C 11.167841 6.623557 13.418103 4.229659 10.739282 32 H 4.940906 4.218814 4.815522 5.690457 6.035509 33 H 3.203851 3.832668 6.120533 4.605636 3.871771 34 H 2.648081 4.578741 5.108103 5.994953 4.136968 35 H 6.393201 4.854220 5.749661 4.886782 6.519108 36 H 6.153579 5.777891 4.341757 6.391553 6.577655 37 H 7.003243 4.628222 5.943321 5.360814 7.591877 38 H 3.702621 5.675470 5.133697 5.598712 3.171078 39 H 4.708097 7.286802 3.369637 7.427931 4.306939 40 H 4.986883 8.486825 2.159289 9.959136 6.266779 41 H 5.781217 9.433179 2.138943 9.846515 5.544526 42 H 1.080659 6.923260 5.139234 8.155134 3.146952 43 H 7.607701 1.079181 9.805857 2.942460 8.489474 44 H 3.132014 8.509059 6.182852 8.500620 1.080530 45 H 9.029440 2.734904 11.337360 2.159061 9.482277 46 H 7.255469 4.024912 8.833434 2.140989 6.933506 47 H 10.735275 5.073701 13.185210 3.402323 10.807124 48 H 9.313794 5.888654 11.124708 3.401640 8.674869 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133864 8.073759 7.511002 8.384839 33 H 5.709569 4.866151 6.793959 6.099983 6.965722 34 H 7.037263 6.422677 8.245257 7.725911 8.553207 35 H 6.208885 4.685949 7.148648 5.868581 7.006716 36 H 7.673296 6.362442 8.730106 7.598705 8.701642 37 H 6.500644 5.568150 7.600445 6.816530 7.742313 38 H 6.934356 5.214812 7.774862 6.282938 7.495164 39 H 8.815326 7.018250 9.696778 8.090652 9.378231 40 H 11.126211 10.208082 12.358852 11.536327 12.551058 41 H 11.224211 9.494970 12.156474 10.573946 11.864471 42 H 9.154317 8.433625 10.255842 9.616249 10.469787 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644615 8.103611 10.338549 8.912576 10.006137 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282762 3.277207 0.000000 34 H 9.915869 2.613035 1.778631 0.000000 35 H 8.253168 3.057151 4.231626 4.726589 0.000000 36 H 9.984715 2.502766 4.713980 4.540445 1.774279 37 H 9.057406 2.480725 4.851980 4.875152 1.772862 38 H 8.660192 4.038193 2.586018 3.467529 3.459955 39 H 10.528899 4.291895 4.529120 4.591820 3.529980 40 H 13.912170 4.480257 6.133127 4.639566 6.470635 41 H 13.013088 5.771308 6.598839 6.124994 5.566013 42 H 11.739090 4.899313 3.588782 2.548362 6.825072 43 H 6.630674 5.153877 4.677167 5.364100 5.908644 44 H 10.977123 6.968152 4.766737 5.188992 7.119654 45 H 4.581281 6.841834 5.931417 7.069495 6.667532 46 H 4.598915 5.560677 4.360252 5.905436 3.838048 47 H 2.670947 8.953423 7.691457 9.091728 8.164389 48 H 2.672875 8.037522 6.577204 8.241483 6.090479 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971643 4.804892 0.000000 39 H 3.128712 4.680009 2.435975 0.000000 40 H 4.990792 6.172175 6.056496 4.945695 0.000000 41 H 4.505572 6.271619 4.790548 2.501493 4.290932 42 H 6.420784 7.176772 4.530110 5.371917 4.624049 43 H 6.813188 5.588184 6.670864 8.347798 9.325440 44 H 7.261057 8.340702 3.696197 4.694892 7.081788 45 H 7.979234 6.701754 7.471925 9.321983 11.165785 46 H 5.535872 4.965220 4.288136 5.996065 9.448527 47 H 9.713307 8.508992 8.810386 10.755602 13.263514 48 H 7.846756 7.236258 6.354751 8.060403 11.875644 41 42 43 44 45 41 H 0.000000 42 H 6.240396 0.000000 43 H 10.477867 7.589907 0.000000 44 H 5.812865 4.161989 9.319743 0.000000 45 H 11.661205 9.215367 2.264153 10.139414 0.000000 46 H 8.474611 7.866847 4.773340 7.333098 4.286455 47 H 13.207974 11.078399 4.708016 11.277635 2.455118 48 H 10.516632 10.006985 6.327845 8.855476 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991353455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2856 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000000942 -0.000000647 2 9 0.000000125 -0.000000859 -0.000000232 3 9 0.000000009 0.000000217 -0.000000063 4 8 -0.000000073 0.000000461 0.000000229 5 7 -0.000000029 -0.000000344 0.000000957 6 7 0.000000008 -0.000000031 -0.000000397 7 7 -0.000000210 -0.000000011 0.000001152 8 7 -0.000000162 -0.000000527 0.000001630 9 7 -0.000000212 0.000001006 0.000000093 10 6 -0.000000016 -0.000000011 -0.000000013 11 6 0.000000103 -0.000000167 -0.000000566 12 6 -0.000000023 -0.000000419 0.000000416 13 6 0.000000002 0.000000038 0.000000047 14 6 0.000000068 0.000000347 -0.000000900 15 6 0.000000137 -0.000000328 -0.000000601 16 6 0.000000043 -0.000000386 -0.000000149 17 6 -0.000000057 0.000000524 0.000000102 18 6 0.000000079 -0.000000272 -0.000000506 19 6 0.000000086 -0.000000330 -0.000000155 20 6 -0.000000081 0.000000582 0.000000066 21 6 -0.000000085 -0.000000668 0.000001214 22 6 0.000000181 -0.000000833 -0.000000585 23 6 -0.000000061 0.000000130 -0.000000042 24 6 0.000000062 -0.000000026 -0.000000348 25 6 -0.000000125 0.000000144 0.000001625 26 6 0.000000017 -0.000000234 -0.000000434 27 6 -0.000000078 0.000000441 -0.000000107 28 6 0.000000022 0.000000019 -0.000000207 29 6 -0.000000184 0.000000733 -0.000000157 30 6 -0.000000124 0.000000493 -0.000000086 31 6 0.000000249 0.000000915 -0.000000199 32 1 0.000000112 -0.000000482 -0.000000681 33 1 0.000000004 -0.000000462 0.000000441 34 1 0.000000081 -0.000000827 0.000000266 35 1 0.000000019 0.000000646 -0.000000776 36 1 0.000000055 0.000000444 -0.000000936 37 1 0.000000141 0.000000213 -0.000001309 38 1 -0.000000126 0.000000468 0.000000549 39 1 -0.000000118 0.000000861 0.000000161 40 1 0.000000103 -0.000000670 -0.000000253 41 1 -0.000000128 0.000000966 0.000000137 42 1 -0.000000002 -0.000001077 0.000001073 43 1 0.000000203 -0.000001104 -0.000000639 44 1 -0.000000259 0.000000321 0.000001895 45 1 0.000000133 -0.000000600 -0.000000582 46 1 -0.000000068 0.000000621 -0.000000131 47 1 0.000000091 -0.000000106 -0.000000389 48 1 -0.000000104 0.000001126 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000524 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 0.000000066 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 42 74 76 119 138 DE= -2.00D-11 DEPred=-1.88D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00301 0.00314 0.00334 0.00421 0.00624 Eigenvalues --- 0.00892 0.01037 0.01194 0.01574 0.01722 Eigenvalues --- 0.01859 0.01997 0.02035 0.02107 0.02129 Eigenvalues --- 0.02174 0.02193 0.02200 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02304 Eigenvalues --- 0.02307 0.02318 0.02383 0.02396 0.02540 Eigenvalues --- 0.02619 0.02969 0.03164 0.03969 0.04757 Eigenvalues --- 0.04965 0.05212 0.05491 0.05605 0.05690 Eigenvalues --- 0.05842 0.06095 0.06594 0.06702 0.07182 Eigenvalues --- 0.07684 0.08382 0.08779 0.09442 0.12556 Eigenvalues --- 0.14226 0.15174 0.15433 0.15986 0.15995 Eigenvalues --- 0.16002 0.16004 0.16017 0.16026 0.16032 Eigenvalues --- 0.16045 0.16131 0.16196 0.16888 0.17373 Eigenvalues --- 0.18047 0.19693 0.21542 0.21967 0.22216 Eigenvalues --- 0.22861 0.23120 0.23290 0.24114 0.24241 Eigenvalues --- 0.24435 0.24858 0.24892 0.25083 0.25370 Eigenvalues --- 0.25735 0.25996 0.26403 0.27333 0.27619 Eigenvalues --- 0.28803 0.29021 0.29607 0.30731 0.32101 Eigenvalues --- 0.32647 0.32860 0.34462 0.34633 0.34700 Eigenvalues --- 0.34784 0.34913 0.35085 0.35248 0.35448 Eigenvalues --- 0.35531 0.35576 0.35618 0.35665 0.35726 Eigenvalues --- 0.35856 0.35899 0.36031 0.36064 0.36378 Eigenvalues --- 0.37599 0.40790 0.42481 0.42792 0.43013 Eigenvalues --- 0.43495 0.44684 0.45761 0.46526 0.46845 Eigenvalues --- 0.47141 0.47287 0.47928 0.48161 0.48727 Eigenvalues --- 0.49651 0.49977 0.51433 0.51821 0.52575 Eigenvalues --- 0.53791 0.54608 0.56083 0.56751 0.62419 Eigenvalues --- 0.63697 0.67752 1.30500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.03679426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.00847633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94205 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12439 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14358 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00001 0.00001 3.13125 D5 -2.79977 0.00000 0.00000 0.00001 0.00001 -2.79976 D6 -0.71853 -0.00000 0.00000 0.00002 0.00002 -0.71851 D7 1.40388 -0.00000 0.00000 0.00001 0.00001 1.40389 D8 3.11044 0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99011 -0.00000 0.00000 -0.00000 -0.00000 -0.99012 D11 1.09650 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0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24611 -0.00000 0.00000 0.00000 0.00000 1.24611 D36 1.19603 -0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00001 -0.00001 1.17674 D40 -0.90889 -0.00000 0.00000 -0.00001 -0.00001 -0.90890 D41 -3.01060 0.00000 0.00000 -0.00001 -0.00001 -3.01061 D42 -3.05642 -0.00000 0.00000 -0.00001 -0.00001 -3.05643 D43 1.14112 -0.00000 0.00000 -0.00001 -0.00001 1.14112 D44 -0.96059 -0.00000 0.00000 -0.00001 -0.00001 -0.96060 D45 -0.94714 0.00000 0.00000 -0.00001 -0.00001 -0.94715 D46 -3.03278 -0.00000 0.00000 -0.00001 -0.00001 -3.03279 D47 1.14869 0.00000 0.00000 -0.00001 -0.00001 1.14869 D48 -3.08334 -0.00000 0.00000 -0.00001 -0.00001 -3.08334 D49 0.06541 -0.00000 0.00000 -0.00001 -0.00001 0.06540 D50 1.14233 -0.00000 0.00000 -0.00001 -0.00001 1.14232 D51 -1.99211 -0.00000 0.00000 -0.00001 -0.00001 -1.99212 D52 -0.97507 0.00000 0.00000 -0.00001 -0.00001 -0.97507 D53 2.17368 0.00000 0.00000 -0.00001 -0.00001 2.17367 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94783 -0.00000 0.00000 -0.00001 -0.00001 1.94782 D64 -1.22014 -0.00000 0.00000 -0.00001 -0.00001 -1.22014 D65 -2.15826 -0.00000 0.00000 -0.00001 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3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13288 -0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02261 -0.00000 0.00000 -0.00006 -0.00006 -3.02268 D90 0.11993 -0.00000 0.00000 -0.00006 -0.00006 0.11987 D91 0.12568 -0.00000 0.00000 -0.00007 -0.00007 0.12561 D92 -3.01496 -0.00000 0.00000 -0.00007 -0.00007 -3.01503 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D104 -3.12728 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00001 0.00001 3.13033 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.970391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759753 2.566651 2 9 0 -3.543442 -1.055059 1.754637 3 9 0 -7.013414 -1.082225 -1.381408 4 8 0 -0.862333 0.244494 -1.287206 5 7 0 -2.099029 2.037821 0.691507 6 7 0 1.536903 -1.035415 0.247041 7 7 0 -1.809533 2.731380 -0.433479 8 7 0 -3.459852 3.749808 0.708014 9 7 0 8.612179 1.017412 -1.643668 10 6 0 -1.548994 -0.227377 -0.153783 11 6 0 -0.892896 -1.582429 0.254252 12 6 0 -1.400894 0.801071 0.990632 13 6 0 -3.031322 -0.457727 -0.478492 14 6 0 -0.803446 -2.536931 -0.940240 15 6 0 0.470513 -1.411113 0.874455 16 6 0 -3.957855 -0.859301 0.478590 17 6 0 -3.517299 -0.278494 -1.772409 18 6 0 2.641098 -0.992001 1.073304 19 6 0 -5.295857 -1.076213 0.211066 20 6 0 -4.853225 -0.484039 -2.093815 21 6 0 -3.086833 2.660087 1.352042 22 6 0 2.395865 -1.350552 2.367400 23 6 0 -5.720545 -0.879280 -1.091548 24 6 0 3.935183 -0.570503 0.506049 25 6 0 -2.652969 3.745248 -0.378243 26 6 0 5.119419 -0.637520 1.247408 27 6 0 3.985980 -0.089491 -0.805853 28 6 0 6.322535 -0.229749 0.699609 29 6 0 5.185215 0.319909 -1.363274 30 6 0 6.361204 0.252932 -0.611911 31 6 0 7.606806 0.676004 -1.183755 32 1 0 -1.543577 -2.021516 1.015001 33 1 0 -0.341158 1.025288 1.121070 34 1 0 -1.805806 0.414196 1.924128 35 1 0 -0.140023 -2.123261 -1.699009 36 1 0 -1.788608 -2.697613 -1.382225 37 1 0 -0.408842 -3.503370 -0.619158 38 1 0 -1.035526 1.201934 -1.363711 39 1 0 -2.814132 0.022740 -2.538467 40 1 0 -5.978575 -1.386743 0.991343 41 1 0 -5.223759 -0.343180 -3.101741 42 1 0 -3.491617 2.291154 2.283633 43 1 0 3.081600 -1.391271 3.199711 44 1 0 -2.680948 4.504548 -1.146504 45 1 0 5.108563 -1.019144 2.262024 46 1 0 3.068399 -0.041518 -1.378811 47 1 0 7.236003 -0.285869 1.280240 48 1 0 5.216783 0.693452 -2.380312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415982 0.000000 3 F 8.726760 4.677203 0.000000 4 O 4.629859 4.257932 6.293238 0.000000 5 N 5.098615 3.575259 6.179227 2.942914 0.000000 6 N 2.557509 5.299352 8.704135 3.122246 4.781458 7 N 5.972388 4.704403 6.520930 2.794752 1.352932 8 N 7.172564 4.918247 6.351537 4.797419 2.187009 9 N 9.349653 12.790728 15.768208 9.512668 11.010189 10 C 3.871287 2.881830 5.665485 1.406703 2.479552 11 C 2.836171 3.091062 6.355024 2.390539 3.840854 12 C 3.691018 2.935888 6.377598 2.405903 1.451351 13 C 5.018810 2.367686 4.130656 2.419017 2.909609 14 C 3.909406 4.118966 6.393317 2.803601 5.026877 15 C 1.748576 4.124721 7.823442 3.031549 4.304783 16 C 5.218950 1.355860 3.584094 3.730771 3.448751 17 C 6.256457 3.611619 3.608557 2.749142 3.667109 18 C 2.536731 6.222276 9.962096 4.401699 5.638652 19 C 6.514863 2.335384 2.342224 4.862635 4.488623 20 C 7.391058 4.105141 2.351971 4.136254 4.658690 21 C 5.970954 3.764689 6.074100 4.212970 1.341372 22 C 1.717605 5.978139 10.132131 5.149385 5.873139 23 C 7.476086 3.587679 1.340416 4.990327 4.980375 24 C 3.983940 7.597605 11.121877 5.186150 6.576433 25 C 7.105445 5.327764 6.582121 4.035823 2.089622 26 C 4.709789 8.687736 12.422321 6.556186 7.718320 27 C 4.970127 8.011281 11.059089 4.883584 6.617771 28 C 6.082374 9.956491 13.524233 7.469583 8.721507 29 C 6.287470 9.370237 12.278960 6.048497 7.761028 30 C 6.764314 10.267103 13.463104 7.255039 8.744157 31 C 8.194887 11.660135 14.726889 8.480756 9.978697 32 H 2.772958 2.341059 6.045177 3.301371 4.109914 33 H 3.318782 3.870900 7.431218 2.584774 2.073610 34 H 3.408559 2.281844 6.347048 3.351359 2.059489 35 H 4.370564 4.965077 6.959033 2.509498 5.183327 36 H 4.781771 3.951877 5.468828 3.085937 5.178906 37 H 3.809020 4.631937 7.075545 3.833852 5.939644 38 H 5.231693 4.594317 6.399440 0.975981 2.460420 39 H 6.470621 4.486010 4.493740 2.329023 3.873585 40 H 6.910527 2.573423 2.606448 5.833408 5.183475 41 H 8.348634 5.187932 2.590096 4.760245 5.460937 42 H 5.864608 3.388165 6.100431 4.883937 2.130339 43 H 2.453821 6.789142 11.090151 6.193767 6.699901 44 H 8.045466 6.330067 7.073717 4.634136 3.130760 45 H 4.441693 8.666944 12.657840 7.060129 7.985046 46 H 4.893060 7.386623 10.135385 3.942189 5.942406 47 H 6.784519 10.817261 14.517729 8.512116 9.637893 48 H 7.108819 9.843608 12.398732 6.192907 8.047640 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630819 12.598822 0.000000 10 C 3.215019 2.983346 4.495784 10.344983 0.000000 11 C 2.490623 4.463423 5.935311 10.035324 1.559847 12 C 3.543481 2.433345 3.607524 10.356059 1.545744 13 C 4.661416 3.415435 4.392583 11.794268 1.534859 14 C 3.023478 5.387404 7.021134 10.088714 2.551156 15 C 1.293053 4.906072 6.489266 8.861456 2.556738 16 C 5.502454 4.282540 4.641608 12.885332 2.569404 17 C 5.495096 3.710598 4.731069 12.199188 2.548880 18 C 1.379797 5.995171 7.735618 6.861012 4.432523 19 C 6.832977 5.202658 5.187326 14.186499 3.859096 20 C 6.827691 4.728604 5.264712 13.556330 3.840253 21 C 6.021354 2.196512 1.319623 12.187680 3.601376 22 C 2.309338 6.495572 7.940821 7.767785 4.814539 23 C 7.381514 5.363388 5.456887 14.468215 4.325069 24 C 2.456619 6.692302 8.566937 5.386747 5.534376 25 C 6.387546 1.319986 1.353158 11.659585 4.129272 26 C 3.740784 7.885761 9.651086 4.826644 6.826366 27 C 2.828663 6.456311 8.513074 4.829998 5.574957 28 C 4.874031 8.728270 10.560872 3.505543 7.917654 29 C 4.211911 7.456957 9.528463 3.508449 6.863815 30 C 5.066707 8.540228 10.508258 2.591493 7.937998 31 C 6.466827 9.667208 11.640360 1.157089 9.257732 32 H 3.324382 4.975826 6.088885 10.928997 2.141266 33 H 2.921906 2.735598 4.161715 9.370490 2.157148 34 H 4.010947 3.305702 3.916772 11.028484 2.189813 35 H 2.789732 5.287378 7.162958 9.298813 2.822641 36 H 4.059118 5.511309 6.980788 11.047449 2.769215 37 H 3.259912 6.392848 7.979889 10.142283 3.499807 38 H 3.770629 1.950288 4.081796 9.653529 1.941778 39 H 5.273543 3.574482 4.984739 11.504373 2.711061 40 H 7.560412 6.030751 5.727861 15.020430 4.719813 41 H 7.576284 5.313142 5.863288 13.978925 4.712512 42 H 6.363944 3.225818 2.147383 12.788588 4.007216 43 H 3.351265 7.356595 8.685035 7.736109 5.834635 44 H 7.100946 2.100451 2.148386 11.829708 4.965676 45 H 4.100875 8.318186 9.928524 5.628260 7.126436 46 H 2.444731 5.690065 7.832436 5.650219 4.780749 47 H 5.840296 9.688258 11.446198 3.484485 8.901461 48 H 4.840814 7.570496 9.703765 3.489457 7.181997 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524823 2.530058 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899899 3.873274 2.486675 0.000000 16 C 3.157090 3.091452 1.391306 3.844193 4.480139 17 C 3.563018 3.644040 1.393744 3.627402 4.918471 18 C 3.675400 4.422628 5.905071 4.278557 2.219603 19 C 4.432176 4.393479 2.446658 4.862197 5.814057 20 C 4.733296 4.804572 2.435015 4.684636 6.165410 21 C 4.900760 2.535537 3.615895 6.121880 5.427473 22 C 3.916006 4.576062 6.192785 4.752216 2.437116 23 C 5.060809 5.081185 2.790245 5.191201 6.517454 24 C 4.939408 5.530800 7.036635 5.330403 3.584172 25 C 5.646419 3.479897 4.221160 6.572849 6.157389 26 C 6.166615 6.682062 8.333404 6.593473 4.727564 27 C 5.211154 5.747945 7.034578 5.380207 4.114442 28 C 7.354626 7.797348 9.430510 7.667581 5.972634 29 C 6.571051 7.010650 8.300544 6.648650 5.498389 30 C 7.532647 7.944732 9.420317 7.695671 6.299093 31 C 8.911415 9.267268 10.721590 9.006364 7.714853 32 H 1.093124 2.826296 2.624755 2.153233 2.109242 33 H 2.802852 1.091021 3.463367 4.141511 2.579860 34 H 2.758333 1.088597 2.834558 4.233023 3.100838 35 H 2.162071 4.168415 3.552925 1.089489 2.739092 36 H 2.173475 4.245182 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716926 38 H 3.223480 2.416012 2.742496 3.769920 3.755735 39 H 3.750600 3.880410 2.126387 3.626170 4.949026 40 H 5.142540 5.073628 3.421956 5.642331 6.450193 41 H 5.617366 5.715866 3.420722 5.387374 7.026759 42 H 5.086883 2.874600 3.923971 6.397658 5.602770 43 H 4.950645 5.457027 7.195032 5.791831 3.496425 44 H 6.496964 4.463365 5.019281 7.290404 7.000787 45 H 6.353421 6.877693 8.607168 6.892752 4.857006 46 H 4.553369 5.128235 6.179838 4.627161 3.701623 47 H 8.295344 8.709839 10.418283 8.638898 6.870422 48 H 7.031980 7.427549 8.542444 6.982287 6.127787 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821513 0.000000 19 C 1.381618 2.780971 7.984097 0.000000 20 C 2.749505 1.389334 8.151905 2.420552 0.000000 21 C 3.729302 4.310772 6.798871 4.487934 4.987946 22 C 6.646705 7.297454 1.365057 7.992973 8.555851 23 C 2.360679 2.383025 8.638076 1.384177 1.383112 24 C 7.898368 7.798470 1.474482 9.249587 9.165309 25 C 4.861971 4.345257 7.250908 5.529794 5.066673 26 C 9.112473 9.156478 2.509590 10.475897 10.518600 27 C 8.083744 7.567639 2.480819 9.389369 8.941257 28 C 10.302019 10.145717 3.778049 11.659425 11.522391 29 C 9.400996 8.732653 3.759062 10.690209 10.097044 30 C 10.435959 9.960622 4.269543 11.761420 11.335898 31 C 11.783969 11.180487 5.703929 13.095591 12.546963 32 H 2.732621 3.834496 4.309850 3.952153 4.793991 33 H 4.128554 4.489982 3.600776 5.458338 5.742152 34 H 2.888371 4.131999 4.740912 4.163695 5.122251 35 H 4.573333 3.848967 4.086576 5.597082 5.005717 36 H 3.398185 2.998793 5.344252 4.179511 3.846837 37 H 4.559785 4.625183 4.298085 5.519354 5.571670 38 H 4.022781 2.918544 4.926455 5.081367 4.236789 39 H 3.344957 1.082604 6.620735 3.863495 2.147660 40 H 2.150446 3.863214 8.629096 1.082296 3.405802 41 H 3.832449 2.164096 8.927931 3.393704 1.083075 42 H 3.660727 4.801586 7.060751 4.346260 5.358892 43 H 7.565806 8.337009 2.207955 8.900171 9.581541 44 H 5.748244 4.895788 7.966415 6.310756 5.522879 45 H 9.241544 9.551478 2.739010 10.604794 10.885629 46 H 7.313478 6.601705 2.664371 8.576659 7.966128 47 H 11.237168 11.178204 4.653450 12.602194 12.552807 48 H 9.734390 8.808996 4.626269 10.970986 10.142663 21 22 23 24 25 21 C 0.000000 22 C 6.868490 0.000000 23 C 5.043282 8.835299 0.000000 24 C 7.775676 2.538229 9.791871 0.000000 25 C 2.087989 7.680915 5.595095 7.925366 0.000000 26 C 8.844644 3.029941 11.092068 1.398755 9.069807 27 C 7.889321 3.766732 9.742793 1.398227 7.678784 28 C 9.864736 4.410948 12.192863 2.419302 9.875324 29 C 9.015329 4.948620 10.974857 2.418632 8.610479 30 C 9.945699 5.212617 12.144160 2.795256 9.669860 31 C 11.167845 6.623559 13.418110 4.229660 10.739277 32 H 4.940915 4.218812 4.815528 5.690456 6.035515 33 H 3.203849 3.832655 6.120528 4.605637 3.871768 34 H 2.648082 4.578740 5.108088 5.994960 4.136968 35 H 6.393202 4.854223 5.749672 4.886783 6.519104 36 H 6.153581 5.777895 4.341769 6.391554 6.577656 37 H 7.003247 4.628232 5.943331 5.360817 7.591877 38 H 3.702619 5.675457 5.133705 5.598704 3.171074 39 H 4.708081 7.286805 3.369637 7.427939 4.306925 40 H 4.986894 8.486818 2.159290 9.959135 6.266797 41 H 5.781198 9.433184 2.138943 9.846525 5.544514 42 H 1.080659 6.923256 5.139223 8.155136 3.146952 43 H 7.607690 1.079181 9.805854 2.942461 8.489455 44 H 3.132014 8.509039 6.182862 8.500604 1.080530 45 H 9.029360 2.734899 11.337354 2.159062 9.482185 46 H 7.255558 4.024918 8.833454 2.140990 6.933598 47 H 10.735212 5.073698 13.185206 3.402323 10.807046 48 H 9.313869 5.888658 11.124726 3.401640 8.674948 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717929 3.720103 2.452917 2.454207 1.434405 32 H 6.809182 6.133859 8.073761 7.510998 8.384839 33 H 5.709535 4.866199 6.793935 6.100026 6.965732 34 H 7.037243 6.422717 8.245243 7.725948 8.553220 35 H 6.208906 4.685920 7.148664 5.868556 7.006713 36 H 7.673316 6.362419 8.730121 7.598684 8.701640 37 H 6.500679 5.568113 7.600472 6.816498 7.742311 38 H 6.934326 5.214836 7.774835 6.282960 7.495160 39 H 8.815328 7.018267 9.696781 8.090669 9.378241 40 H 11.126201 10.208092 12.358844 11.536337 12.551060 41 H 11.224217 9.494986 12.156481 10.573962 11.864484 42 H 9.154279 8.433674 10.255811 9.616296 10.469795 43 H 2.921016 4.307792 4.254797 5.307934 5.290337 44 H 9.644552 8.103652 10.338491 8.912615 10.006125 45 H 1.084067 3.396516 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083839 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282774 3.277205 0.000000 34 H 9.915884 2.613038 1.778631 0.000000 35 H 8.253164 3.057151 4.231626 4.726589 0.000000 36 H 9.984712 2.502767 4.713978 4.540443 1.774279 37 H 9.057403 2.480724 4.851980 4.875155 1.772863 38 H 8.660190 4.038194 2.586017 3.467527 3.459952 39 H 10.528910 4.291903 4.529118 4.591810 3.529996 40 H 13.912172 4.480257 6.133122 4.639554 6.470637 41 H 13.013101 5.771318 6.598835 6.124980 5.566033 42 H 11.739100 4.899327 3.588783 2.548367 6.825077 43 H 6.630678 5.153874 4.677154 5.364099 5.908648 44 H 10.977113 6.968158 4.766735 5.188992 7.119650 45 H 4.581281 6.841841 5.931353 7.069452 6.667572 46 H 4.598915 5.560670 4.360340 5.905503 3.837988 47 H 2.670948 8.953427 7.691414 9.091700 8.164416 48 H 2.672875 8.037516 6.577271 8.241537 6.090436 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804890 0.000000 39 H 3.128725 4.680023 2.435978 0.000000 40 H 4.990795 6.172175 6.056505 4.945695 0.000000 41 H 4.505592 6.271637 4.790555 2.501495 4.290933 42 H 6.420791 7.176782 4.530110 5.371902 4.624056 43 H 6.813192 5.588194 6.670851 8.347800 9.325431 44 H 7.261058 8.340702 3.696195 4.694881 7.081811 45 H 7.979272 6.701817 7.471879 9.321982 11.165769 46 H 5.535826 4.965148 4.288194 5.996091 9.448545 47 H 9.713333 8.509036 8.810348 10.755602 13.263501 48 H 7.846719 7.236203 6.354793 8.060425 11.875660 41 42 43 44 45 41 H 0.000000 42 H 6.240375 0.000000 43 H 10.477870 7.589903 0.000000 44 H 5.812857 4.161987 9.319722 0.000000 45 H 11.661209 9.215294 2.264137 10.139316 0.000000 46 H 8.474631 7.866935 4.773350 7.333190 4.286456 47 H 13.207979 11.078343 4.708009 11.277549 2.455116 48 H 10.516652 10.007060 6.327853 8.855556 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481680 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989454318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2798 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2430 767. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000941 -0.000000411 2 9 0.000000165 -0.000000877 -0.000000088 3 9 0.000000510 0.000000269 0.000000097 4 8 -0.000000070 0.000000456 0.000000663 5 7 0.000000644 -0.000000471 0.000000715 6 7 0.000000189 0.000000168 -0.000000771 7 7 -0.000000865 -0.000000301 0.000000804 8 7 -0.000000696 -0.000001024 0.000001304 9 7 0.000000275 0.000001108 -0.000000134 10 6 0.000000036 0.000000270 -0.000000752 11 6 0.000000123 -0.000000419 -0.000000620 12 6 -0.000000138 -0.000000361 0.000000783 13 6 0.000000246 0.000000100 0.000000371 14 6 0.000000080 0.000000457 -0.000000787 15 6 -0.000000298 -0.000000504 -0.000000560 16 6 -0.000000360 -0.000000423 -0.000000466 17 6 -0.000000109 0.000000462 0.000000085 18 6 0.000000325 -0.000000420 -0.000000396 19 6 0.000000588 -0.000000305 0.000000158 20 6 0.000000165 0.000000594 0.000000136 21 6 -0.000000429 0.000000003 0.000001738 22 6 0.000000050 -0.000000702 -0.000000728 23 6 -0.000000931 0.000000029 -0.000000501 24 6 -0.000000034 -0.000000009 -0.000000399 25 6 0.000000615 0.000000769 0.000001937 26 6 -0.000000196 -0.000000368 -0.000000304 27 6 0.000000092 0.000000434 0.000000098 28 6 0.000000498 0.000000131 -0.000000491 29 6 -0.000000144 0.000000875 -0.000000235 30 6 -0.000000025 0.000000475 -0.000000105 31 6 -0.000000645 0.000000687 0.000000275 32 1 0.000000016 -0.000000417 -0.000000779 33 1 0.000000036 -0.000000505 0.000000408 34 1 0.000000207 -0.000000770 0.000000258 35 1 0.000000024 0.000000614 -0.000000800 36 1 0.000000069 0.000000450 -0.000000920 37 1 0.000000165 0.000000227 -0.000001281 38 1 -0.000000301 0.000000289 0.000000591 39 1 -0.000000190 0.000000848 0.000000127 40 1 -0.000000026 -0.000000659 -0.000000321 41 1 -0.000000132 0.000000936 0.000000151 42 1 0.000000184 -0.000001323 0.000001046 43 1 0.000000116 -0.000001124 -0.000000638 44 1 -0.000000216 0.000000232 0.000001839 45 1 0.000000139 -0.000000631 -0.000000717 46 1 -0.000000124 0.000000696 -0.000000065 47 1 0.000000014 -0.000000180 -0.000000515 48 1 -0.000000082 0.000001153 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000133 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 42 74 76 119 139 DE= 4.87D-11 DEPred=-3.97D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00199 0.00319 0.00329 0.00481 0.00631 Eigenvalues --- 0.00914 0.01055 0.01220 0.01577 0.01748 Eigenvalues --- 0.01859 0.01993 0.02043 0.02107 0.02129 Eigenvalues --- 0.02174 0.02197 0.02203 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02382 0.02440 0.02541 Eigenvalues --- 0.02644 0.02968 0.03209 0.03970 0.04970 Eigenvalues --- 0.05160 0.05244 0.05492 0.05607 0.05689 Eigenvalues --- 0.05850 0.06117 0.06614 0.06695 0.07542 Eigenvalues --- 0.08205 0.08402 0.08801 0.09445 0.12589 Eigenvalues --- 0.14228 0.15423 0.15708 0.15986 0.15999 Eigenvalues --- 0.16002 0.16004 0.16017 0.16026 0.16040 Eigenvalues --- 0.16059 0.16142 0.16187 0.16910 0.17386 Eigenvalues --- 0.18173 0.19705 0.21639 0.21990 0.22216 Eigenvalues --- 0.22887 0.23118 0.23401 0.24138 0.24244 Eigenvalues --- 0.24494 0.24896 0.24926 0.25094 0.25389 Eigenvalues --- 0.25742 0.25997 0.26403 0.27429 0.27688 Eigenvalues --- 0.28803 0.29002 0.29596 0.30812 0.32151 Eigenvalues --- 0.32691 0.32885 0.34484 0.34642 0.34705 Eigenvalues --- 0.34783 0.34907 0.35088 0.35241 0.35452 Eigenvalues --- 0.35531 0.35588 0.35621 0.35669 0.35729 Eigenvalues --- 0.35871 0.35890 0.36042 0.36080 0.36431 Eigenvalues --- 0.37535 0.40863 0.42501 0.42930 0.43002 Eigenvalues --- 0.43489 0.44674 0.45749 0.46525 0.46893 Eigenvalues --- 0.47276 0.47434 0.47944 0.48161 0.48776 Eigenvalues --- 0.49652 0.49994 0.51407 0.51801 0.52568 Eigenvalues --- 0.53789 0.54391 0.56229 0.56746 0.62238 Eigenvalues --- 0.63931 0.67860 1.30713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.25874601D-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: 0.48720 0.51280 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 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53482 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90836 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85524 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89475 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12439 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 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3.14108 0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.268265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759749 2.566656 2 9 0 -3.543446 -1.055035 1.754641 3 9 0 -7.013408 -1.082241 -1.381416 4 8 0 -0.862331 0.244495 -1.287205 5 7 0 -2.099031 2.037827 0.691504 6 7 0 1.536903 -1.035411 0.247045 7 7 0 -1.809545 2.731381 -0.433488 8 7 0 -3.459863 3.749806 0.708010 9 7 0 8.612179 1.017409 -1.643669 10 6 0 -1.548992 -0.227372 -0.153782 11 6 0 -0.892897 -1.582424 0.254258 12 6 0 -1.400891 0.801080 0.990630 13 6 0 -3.031320 -0.457724 -0.478491 14 6 0 -0.803447 -2.536931 -0.940229 15 6 0 0.470512 -1.411108 0.874460 16 6 0 -3.957856 -0.859290 0.478591 17 6 0 -3.517293 -0.278506 -1.772413 18 6 0 2.641099 -0.992000 1.073306 19 6 0 -5.295856 -1.076208 0.211064 20 6 0 -4.853218 -0.484057 -2.093821 21 6 0 -3.086834 2.660091 1.352041 22 6 0 2.395867 -1.350551 2.367402 23 6 0 -5.720540 -0.879290 -1.091553 24 6 0 3.935184 -0.570503 0.506050 25 6 0 -2.652983 3.745247 -0.378250 26 6 0 5.119426 -0.637558 1.247395 27 6 0 3.985974 -0.089456 -0.805839 28 6 0 6.322542 -0.229787 0.699596 29 6 0 5.185208 0.319945 -1.363260 30 6 0 6.361204 0.252931 -0.611911 31 6 0 7.606806 0.676002 -1.183756 32 1 0 -1.543579 -2.021506 1.015008 33 1 0 -0.341155 1.025298 1.121062 34 1 0 -1.805798 0.414207 1.924129 35 1 0 -0.140023 -2.123265 -1.699001 36 1 0 -1.788608 -2.697615 -1.382214 37 1 0 -0.408843 -3.503368 -0.619144 38 1 0 -1.035534 1.201932 -1.363718 39 1 0 -2.814125 0.022722 -2.538472 40 1 0 -5.978577 -1.386731 0.991342 41 1 0 -5.223748 -0.343210 -3.101750 42 1 0 -3.491610 2.291157 2.283635 43 1 0 3.081603 -1.391269 3.199712 44 1 0 -2.680969 4.504543 -1.146515 45 1 0 5.108576 -1.019214 2.262000 46 1 0 3.068388 -0.041455 -1.378786 47 1 0 7.236016 -0.285937 1.280214 48 1 0 5.216771 0.693518 -2.380287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629861 4.257932 6.293238 0.000000 5 N 5.098621 3.575247 6.179233 2.942916 0.000000 6 N 2.557510 5.299356 8.704130 3.122244 4.781459 7 N 5.972399 4.704388 6.520925 2.794753 1.352932 8 N 7.172569 4.918223 6.351540 4.797422 2.187009 9 N 9.349652 12.790729 15.768204 9.512665 11.010190 10 C 3.871291 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091068 6.355019 2.390539 3.840854 12 C 3.691024 2.935885 6.377605 2.405902 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118973 6.393308 2.803604 5.026878 15 C 1.748576 4.124727 7.823438 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611619 3.608557 2.749142 3.667117 18 C 2.536731 6.222282 9.962093 4.401699 5.638657 19 C 6.514867 2.335384 2.342224 4.862634 4.488622 20 C 7.391057 4.105141 2.351971 4.136254 4.658699 21 C 5.970957 3.764671 6.074110 4.212973 1.341372 22 C 1.717605 5.978147 10.132130 5.149386 5.873146 23 C 7.476088 3.587680 1.340416 4.990328 4.980381 24 C 3.983940 7.597609 11.121873 5.186149 6.576437 25 C 7.105454 5.327744 6.582118 4.035826 2.089622 26 C 4.709789 8.687746 12.422320 6.556190 7.718343 27 C 4.970126 8.011278 11.059083 4.883574 6.617752 28 C 6.082374 9.956499 13.524232 7.469586 8.721527 29 C 6.287469 9.370234 12.278952 6.048487 7.761012 30 C 6.764313 10.267105 13.463100 7.255036 8.744159 31 C 8.194886 11.660136 14.726884 8.480753 9.978698 32 H 2.772960 2.341066 6.045170 3.301370 4.109910 33 H 3.318793 3.870902 7.431223 2.584768 2.073611 34 H 3.408559 2.281846 6.347061 3.351358 2.059489 35 H 4.370563 4.965082 6.959023 2.509500 5.183329 36 H 4.781769 3.951884 5.468817 3.085941 5.178907 37 H 3.809014 4.631946 7.075534 3.833854 5.939644 38 H 5.231702 4.594311 6.399432 0.975981 2.460423 39 H 6.470620 4.486010 4.493740 2.329024 3.873597 40 H 6.910533 2.573424 2.606447 5.833408 5.183472 41 H 8.348631 5.187932 2.590097 4.760245 5.460949 42 H 5.864605 3.388145 6.100448 4.883937 2.130338 43 H 2.453820 6.789150 11.090151 6.193768 6.699908 44 H 8.045477 6.330046 7.073709 4.634140 3.130760 45 H 4.441693 8.666959 12.657841 7.060137 7.985083 46 H 4.893058 7.386613 10.135376 3.942170 5.942367 47 H 6.784519 10.817273 14.517729 8.512122 9.637923 48 H 7.108818 9.843600 12.398723 6.192893 8.047609 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933863 2.250279 0.000000 9 N 7.605814 10.630831 12.598832 0.000000 10 C 3.215018 2.983344 4.495782 10.344982 0.000000 11 C 2.490623 4.463424 5.935308 10.035324 1.559847 12 C 3.543479 2.433345 3.607524 10.356056 1.545744 13 C 4.661414 3.415428 4.392578 11.794266 1.534859 14 C 3.023478 5.387405 7.021133 10.088715 2.551157 15 C 1.293053 4.906078 6.489267 8.861456 2.556738 16 C 5.502455 4.282528 4.641595 12.885331 2.569405 17 C 5.495090 3.710599 4.731077 12.199183 2.548880 18 C 1.379797 5.995183 7.735626 6.861011 4.432524 19 C 6.832975 5.202648 5.187315 14.186497 3.859096 20 C 6.827685 4.728604 5.264721 13.556325 3.840253 21 C 6.021353 2.196512 1.319623 12.187682 3.601376 22 C 2.309339 6.495586 7.940830 7.767783 4.814542 23 C 7.381511 5.363383 5.456887 14.468211 4.325069 24 C 2.456619 6.692315 8.566947 5.386746 5.534375 25 C 6.387552 1.319986 1.353158 11.659599 4.129271 26 C 3.740783 7.885794 9.651119 4.826644 6.826372 27 C 2.828665 6.456299 8.513058 4.829998 5.574949 28 C 4.874031 8.728301 10.560903 3.505542 7.917658 29 C 4.211912 7.456947 9.528449 3.508449 6.863807 30 C 5.066707 8.540239 10.508267 2.591493 7.937996 31 C 6.466827 9.667220 11.640369 1.157089 9.257730 32 H 3.324383 4.975822 6.088877 10.928998 2.141265 33 H 2.921905 2.735601 4.161718 9.370485 2.157147 34 H 4.010941 3.305702 3.916772 11.028476 2.189815 35 H 2.789732 5.287382 7.162960 9.298814 2.822641 36 H 4.059117 5.511308 6.980786 11.047450 2.769217 37 H 3.259911 6.392849 7.979886 10.142283 3.499807 38 H 3.770636 1.950291 4.081799 9.653537 1.941777 39 H 5.273537 3.574489 4.984755 11.504368 2.711061 40 H 7.560413 6.030739 5.727845 15.020430 4.719814 41 H 7.576277 5.313145 5.863304 13.978918 4.712511 42 H 6.363938 3.225817 2.147385 12.788584 4.007213 43 H 3.351265 7.356610 8.685045 7.736107 5.834637 44 H 7.100954 2.100451 2.148386 11.829728 4.965674 45 H 4.100872 8.318233 9.928573 5.628260 7.126446 46 H 2.444733 5.690029 7.832396 5.650219 4.780732 47 H 5.840295 9.688300 11.446243 3.484484 8.901469 48 H 4.840816 7.570471 9.703734 3.489457 7.181985 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899900 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480141 17 C 3.563012 3.644046 1.393744 3.627393 4.918467 18 C 3.675400 4.422629 5.905071 4.278555 2.219603 19 C 4.432175 4.393482 2.446658 4.862194 5.814057 20 C 4.733290 4.804579 2.435015 4.684625 6.165405 21 C 4.900757 2.535537 3.615896 6.121879 5.427472 22 C 3.916006 4.576066 6.192786 4.752213 2.437116 23 C 5.060805 5.081191 2.790246 5.191193 6.517451 24 C 4.939408 5.530800 7.036634 5.330402 3.584172 25 C 5.646419 3.479898 4.221155 6.572851 6.157394 26 C 6.166613 6.682075 8.333407 6.593462 4.727563 27 C 5.211155 5.747927 7.034571 5.380218 4.114443 28 C 7.354625 7.797358 9.430513 7.667572 5.972633 29 C 6.571052 7.010633 8.300537 6.648660 5.498390 30 C 7.532646 7.944729 9.420315 7.695671 6.299093 31 C 8.911415 9.267264 10.721588 9.006364 7.714853 32 H 1.093124 2.826295 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579862 34 H 2.758331 1.088596 2.834564 4.233022 3.100833 35 H 2.162071 4.168416 3.552923 1.089489 2.739092 36 H 2.173475 4.245183 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223482 2.416014 2.742489 3.769922 3.755741 39 H 3.750594 3.880416 2.126387 3.626159 4.949021 40 H 5.142541 5.073631 3.421957 5.642331 6.450194 41 H 5.617358 5.715873 3.420722 5.387360 7.026752 42 H 5.086877 2.874596 3.923972 6.397653 5.602764 43 H 4.950645 5.457031 7.195033 5.791828 3.496425 44 H 6.496964 4.463365 5.019272 7.290405 7.000793 45 H 6.353417 6.877718 8.607175 6.892732 4.857003 46 H 4.553372 5.128201 6.179825 4.627185 3.701624 47 H 8.295342 8.709858 10.418289 8.638884 6.870421 48 H 7.031983 7.427523 8.542434 6.982305 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729295 4.310784 6.798874 4.487932 4.987960 22 C 6.646709 7.297452 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898369 7.798466 1.474481 9.249587 9.165305 25 C 4.861958 4.345262 7.250919 5.529782 5.066678 26 C 9.112479 9.156477 2.509590 10.475901 10.518598 27 C 8.083739 7.567630 2.480818 9.389363 8.941248 28 C 10.302024 10.145717 3.778049 11.659428 11.522389 29 C 9.400991 8.732644 3.759062 10.690203 10.097036 30 C 10.435959 9.960618 4.269542 11.761418 11.335893 31 C 11.783969 11.180482 5.703928 13.095589 12.546957 32 H 2.732621 3.834490 4.309851 3.952151 4.793983 33 H 4.128556 4.489984 3.600779 5.458341 5.742155 34 H 2.888379 4.132008 4.740908 4.163705 5.122263 35 H 4.573334 3.848958 4.086574 5.597078 5.005705 36 H 3.398186 2.998783 5.344250 4.179508 3.846824 37 H 4.559787 4.625173 4.298081 5.519352 5.571659 38 H 4.022774 2.918537 4.926465 5.081359 4.236782 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660723 4.801599 7.060747 4.346263 5.358910 43 H 7.565810 8.337008 2.207955 8.900174 9.581540 44 H 5.748228 4.895788 7.966430 6.310740 5.522878 45 H 9.241553 9.551479 2.739010 10.604800 10.885628 46 H 7.313467 6.601692 2.664370 8.576649 7.966116 47 H 11.237176 11.178205 4.653450 12.602200 12.552806 48 H 9.734381 8.808985 4.626269 10.970978 10.142653 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043291 8.835300 0.000000 24 C 7.775679 2.538228 9.791869 0.000000 25 C 2.087989 7.680927 5.595091 7.925379 0.000000 26 C 8.844667 3.029942 11.092068 1.398755 9.069842 27 C 7.889301 3.766730 9.742787 1.398227 7.678771 28 C 9.864758 4.410949 12.192863 2.419303 9.875358 29 C 9.015310 4.948618 10.974850 2.418632 8.610469 30 C 9.945700 5.212616 12.144156 2.795256 9.669873 31 C 11.167847 6.623558 13.418107 4.229660 10.739291 32 H 4.940908 4.218813 4.815523 5.690457 6.035510 33 H 3.203850 3.832663 6.120532 4.605637 3.871771 34 H 2.648081 4.578738 5.108100 5.994954 4.136968 35 H 6.393203 4.854221 5.749664 4.886782 6.519108 36 H 6.153581 5.777892 4.341760 6.391553 6.577656 37 H 7.003244 4.628226 5.943323 5.360814 7.591878 38 H 3.702622 5.675468 5.133697 5.598714 3.171078 39 H 4.708098 7.286802 3.369637 7.427934 4.306938 40 H 4.986888 8.486823 2.159289 9.959136 6.266781 41 H 5.781217 9.433180 2.138943 9.846518 5.544525 42 H 1.080659 6.923254 5.139238 8.155133 3.146952 43 H 7.607694 1.079181 9.805856 2.942461 8.489469 44 H 3.132014 8.509054 6.182853 8.500621 1.080530 45 H 9.029399 2.734901 11.337357 2.159062 9.482236 46 H 7.255517 4.024915 8.833444 2.140989 6.933561 47 H 10.735245 5.073700 13.185208 3.402323 10.807093 48 H 9.313836 5.888656 11.124717 3.401640 8.674919 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454207 1.434405 32 H 6.809181 6.133862 8.073760 7.511000 8.384839 33 H 5.709553 4.866176 6.793948 6.100005 6.965728 34 H 7.037251 6.422696 8.245248 7.725929 8.553212 35 H 6.208895 4.685934 7.148656 5.868567 7.006713 36 H 7.673306 6.362430 8.730113 7.598694 8.701640 37 H 6.500661 5.568130 7.600457 6.816512 7.742310 38 H 6.934347 5.214830 7.774855 6.282955 7.495168 39 H 8.815327 7.018258 9.696779 8.090660 9.378235 40 H 11.126207 10.208088 12.358850 11.536333 12.551060 41 H 11.224212 9.494976 12.156476 10.573953 11.864476 42 H 9.154295 8.433649 10.255824 9.616273 10.469791 43 H 2.921018 4.307789 4.254799 5.307931 5.290336 44 H 9.644593 8.103643 10.338531 8.912608 10.006144 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282769 3.277207 0.000000 34 H 9.915875 2.613036 1.778631 0.000000 35 H 8.253165 3.057151 4.231626 4.726589 0.000000 36 H 9.984713 2.502766 4.713979 4.540445 1.774279 37 H 9.057403 2.480724 4.851980 4.875152 1.772862 38 H 8.660197 4.038193 2.586019 3.467529 3.459955 39 H 10.528904 4.291896 4.529120 4.591818 3.529984 40 H 13.912172 4.480257 6.133127 4.639564 6.470636 41 H 13.013093 5.771310 6.598838 6.124992 5.566018 42 H 11.739095 4.899317 3.588781 2.548363 6.825075 43 H 6.630676 5.153876 4.677163 5.364097 5.908645 44 H 10.977132 6.968153 4.766737 5.188992 7.119655 45 H 4.581281 6.841838 5.931385 7.069470 6.667552 46 H 4.598915 5.560674 4.360296 5.905469 3.838017 47 H 2.670947 8.953426 7.691436 9.091712 8.164402 48 H 2.672875 8.037519 6.577238 8.241510 6.090456 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804892 0.000000 39 H 3.128714 4.680012 2.435974 0.000000 40 H 4.990794 6.172176 6.056497 4.945695 0.000000 41 H 4.505576 6.271622 4.790548 2.501494 4.290933 42 H 6.420788 7.176775 4.530112 5.371918 4.624055 43 H 6.813189 5.588187 6.670862 8.347798 9.325437 44 H 7.261057 8.340703 3.696197 4.694891 7.081790 45 H 7.979253 6.701785 7.471908 9.321982 11.165778 46 H 5.535848 4.965182 4.288171 5.996077 9.448536 47 H 9.713319 8.509013 8.810373 10.755602 13.263509 48 H 7.846736 7.236229 6.354779 8.060414 11.875653 41 42 43 44 45 41 H 0.000000 42 H 6.240398 0.000000 43 H 10.477867 7.589900 0.000000 44 H 5.812863 4.161988 9.319739 0.000000 45 H 11.661205 9.215326 2.264145 10.139373 0.000000 46 H 8.474619 7.866892 4.773345 7.333154 4.286455 47 H 13.207975 11.078368 4.708013 11.277603 2.455117 48 H 10.516641 10.007024 6.327849 8.855530 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989222827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2489 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000000925 -0.000000656 2 9 0.000000122 -0.000000848 -0.000000315 3 9 0.000000038 0.000000226 -0.000000053 4 8 -0.000000080 0.000000453 0.000000299 5 7 0.000000025 -0.000000300 0.000000930 6 7 -0.000000228 -0.000000110 -0.000000320 7 7 -0.000000343 -0.000000134 0.000001253 8 7 -0.000000221 -0.000000496 0.000001647 9 7 -0.000000074 0.000001056 0.000000035 10 6 -0.000000020 0.000000007 0.000000015 11 6 0.000000181 -0.000000189 -0.000000523 12 6 -0.000000062 -0.000000348 0.000000438 13 6 0.000000047 0.000000032 0.000000100 14 6 0.000000086 0.000000364 -0.000000877 15 6 0.000000284 -0.000000299 -0.000000741 16 6 0.000000015 -0.000000420 -0.000000073 17 6 -0.000000067 0.000000527 0.000000086 18 6 0.000000014 -0.000000266 -0.000000679 19 6 0.000000119 -0.000000320 -0.000000199 20 6 -0.000000114 0.000000571 0.000000081 21 6 -0.000000013 -0.000000766 0.000001224 22 6 0.000000179 -0.000000833 -0.000000461 23 6 -0.000000076 0.000000113 -0.000000026 24 6 0.000000121 -0.000000028 -0.000000320 25 6 -0.000000014 0.000000224 0.000001533 26 6 0.000000161 -0.000000220 -0.000000431 27 6 -0.000000025 0.000000495 -0.000000187 28 6 0.000000082 0.000000162 -0.000000568 29 6 0.000000153 0.000000746 -0.000000016 30 6 0.000000020 0.000000529 -0.000000118 31 6 -0.000000376 0.000000696 0.000000086 32 1 0.000000090 -0.000000468 -0.000000706 33 1 -0.000000031 -0.000000484 0.000000427 34 1 0.000000114 -0.000000805 0.000000221 35 1 0.000000009 0.000000631 -0.000000767 36 1 0.000000045 0.000000435 -0.000000946 37 1 0.000000142 0.000000220 -0.000001319 38 1 -0.000000145 0.000000475 0.000000537 39 1 -0.000000120 0.000000875 0.000000143 40 1 0.000000105 -0.000000667 -0.000000275 41 1 -0.000000125 0.000000973 0.000000137 42 1 0.000000013 -0.000001098 0.000001071 43 1 0.000000245 -0.000001096 -0.000000580 44 1 -0.000000261 0.000000341 0.000001877 45 1 0.000000104 -0.000000613 -0.000000567 46 1 -0.000000116 0.000000605 -0.000000121 47 1 -0.000000005 -0.000000109 -0.000000419 48 1 -0.000000134 0.000001087 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000083 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 42 74 76 119 140 DE= -1.23D-11 DEPred=-4.27D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00248 0.00313 0.00333 0.00420 0.00618 Eigenvalues --- 0.00863 0.01033 0.01200 0.01578 0.01709 Eigenvalues --- 0.01858 0.02000 0.02041 0.02108 0.02129 Eigenvalues --- 0.02174 0.02196 0.02201 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02303 Eigenvalues --- 0.02307 0.02318 0.02376 0.02390 0.02541 Eigenvalues --- 0.02628 0.02962 0.03161 0.03972 0.04617 Eigenvalues --- 0.04971 0.05215 0.05493 0.05606 0.05690 Eigenvalues --- 0.05840 0.06023 0.06590 0.06679 0.07256 Eigenvalues --- 0.07778 0.08364 0.08785 0.09447 0.12633 Eigenvalues --- 0.14227 0.15407 0.15547 0.15987 0.15999 Eigenvalues --- 0.16003 0.16004 0.16022 0.16026 0.16037 Eigenvalues --- 0.16051 0.16140 0.16209 0.16872 0.17424 Eigenvalues --- 0.18135 0.19694 0.21861 0.22052 0.22219 Eigenvalues --- 0.22869 0.23126 0.23457 0.24132 0.24266 Eigenvalues --- 0.24439 0.24892 0.24964 0.25149 0.25435 Eigenvalues --- 0.25730 0.25996 0.26400 0.27412 0.27630 Eigenvalues --- 0.28858 0.29077 0.29616 0.30764 0.32226 Eigenvalues --- 0.32754 0.32845 0.34497 0.34650 0.34704 Eigenvalues --- 0.34784 0.34914 0.35096 0.35307 0.35460 Eigenvalues --- 0.35534 0.35601 0.35627 0.35675 0.35731 Eigenvalues --- 0.35875 0.35904 0.36046 0.36142 0.36529 Eigenvalues --- 0.37723 0.40903 0.42555 0.42933 0.43041 Eigenvalues --- 0.43519 0.44693 0.45759 0.46526 0.46880 Eigenvalues --- 0.47246 0.47441 0.47971 0.48156 0.48714 Eigenvalues --- 0.49665 0.49963 0.51447 0.52196 0.52572 Eigenvalues --- 0.53798 0.54648 0.56740 0.57135 0.62593 Eigenvalues --- 0.63943 0.67756 1.30674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.18356946D-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: 0.57487 0.42513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 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D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.681317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759746 2.566655 2 9 0 -3.543446 -1.055045 1.754638 3 9 0 -7.013409 -1.082238 -1.381417 4 8 0 -0.862332 0.244497 -1.287204 5 7 0 -2.099032 2.037825 0.691507 6 7 0 1.536903 -1.035413 0.247043 7 7 0 -1.809546 2.731380 -0.433484 8 7 0 -3.459858 3.749809 0.708018 9 7 0 8.612180 1.017404 -1.643670 10 6 0 -1.548993 -0.227373 -0.153782 11 6 0 -0.892897 -1.582425 0.254256 12 6 0 -1.400893 0.801077 0.990631 13 6 0 -3.031320 -0.457725 -0.478492 14 6 0 -0.803446 -2.536930 -0.940234 15 6 0 0.470512 -1.411108 0.874458 16 6 0 -3.957856 -0.859295 0.478589 17 6 0 -3.517295 -0.278501 -1.772413 18 6 0 2.641099 -0.991999 1.073305 19 6 0 -5.295856 -1.076212 0.211062 20 6 0 -4.853219 -0.484051 -2.093821 21 6 0 -3.086831 2.660092 1.352048 22 6 0 2.395865 -1.350548 2.367401 23 6 0 -5.720541 -0.879289 -1.091554 24 6 0 3.935184 -0.570503 0.506049 25 6 0 -2.652981 3.745248 -0.378243 26 6 0 5.119423 -0.637540 1.247401 27 6 0 3.985978 -0.089474 -0.805846 28 6 0 6.322539 -0.229771 0.699602 29 6 0 5.185212 0.319926 -1.363268 30 6 0 6.361205 0.252928 -0.611912 31 6 0 7.606806 0.675999 -1.183756 32 1 0 -1.543579 -2.021509 1.015005 33 1 0 -0.341157 1.025295 1.121066 34 1 0 -1.805801 0.414202 1.924130 35 1 0 -0.140022 -2.123262 -1.699005 36 1 0 -1.788607 -2.697613 -1.382219 37 1 0 -0.408842 -3.503367 -0.619150 38 1 0 -1.035534 1.201934 -1.363715 39 1 0 -2.814127 0.022730 -2.538471 40 1 0 -5.978577 -1.386739 0.991338 41 1 0 -5.223750 -0.343200 -3.101749 42 1 0 -3.491607 2.291158 2.283642 43 1 0 3.081601 -1.391266 3.199712 44 1 0 -2.680966 4.504546 -1.146507 45 1 0 5.108570 -1.019180 2.262011 46 1 0 3.068394 -0.041486 -1.378798 47 1 0 7.236011 -0.285907 1.280225 48 1 0 5.216778 0.693484 -2.380300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629859 4.257932 6.293238 0.000000 5 N 5.098616 3.575252 6.179232 2.942915 0.000000 6 N 2.557510 5.299356 8.704131 3.122244 4.781460 7 N 5.972394 4.704391 6.520924 2.794752 1.352932 8 N 7.172563 4.918234 6.351546 4.797423 2.187009 9 N 9.349652 12.790730 15.768205 9.512667 11.010194 10 C 3.871288 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091066 6.355020 2.390539 3.840854 12 C 3.691019 2.935886 6.377603 2.405902 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909609 14 C 3.909406 4.118970 6.393310 2.803603 5.026878 15 C 1.748576 4.124725 7.823439 3.031548 4.304784 16 C 5.218953 1.355860 3.584093 3.730771 3.448749 17 C 6.256456 3.611619 3.608557 2.749142 3.667115 18 C 2.536731 6.222281 9.962094 4.401699 5.638656 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105141 2.351971 4.136254 4.658697 21 C 5.970952 3.764680 6.074115 4.212974 1.341372 22 C 1.717605 5.978145 10.132130 5.149384 5.873142 23 C 7.476087 3.587680 1.340416 4.990328 4.980380 24 C 3.983940 7.597609 11.121874 5.186149 6.576438 25 C 7.105448 5.327751 6.582121 4.035827 2.089622 26 C 4.709789 8.687744 12.422320 6.556188 7.718334 27 C 4.970127 8.011281 11.059085 4.883579 6.617764 28 C 6.082374 9.956497 13.524232 7.469585 8.721520 29 C 6.287469 9.370237 12.278955 6.048492 7.761023 30 C 6.764313 10.267106 13.463101 7.255038 8.744162 31 C 8.194886 11.660137 14.726886 8.480755 9.978701 32 H 2.772960 2.341063 6.045172 3.301370 4.109911 33 H 3.318786 3.870902 7.431222 2.584769 2.073611 34 H 3.408556 2.281847 6.347058 3.351358 2.059489 35 H 4.370564 4.965080 6.959025 2.509500 5.183329 36 H 4.781770 3.951880 5.468819 3.085940 5.178907 37 H 3.809018 4.631942 7.075536 3.833853 5.939644 38 H 5.231698 4.594312 6.399433 0.975981 2.460423 39 H 6.470619 4.486010 4.493740 2.329024 3.873593 40 H 6.910531 2.573424 2.606447 5.833408 5.183474 41 H 8.348631 5.187932 2.590096 4.760245 5.460946 42 H 5.864600 3.388158 6.100455 4.883939 2.130338 43 H 2.453820 6.789147 11.090151 6.193766 6.699903 44 H 8.045471 6.330053 7.073712 4.634139 3.130760 45 H 4.441693 8.666954 12.657840 7.060133 7.985066 46 H 4.893059 7.386620 10.135379 3.942180 5.942389 47 H 6.784519 10.817270 14.517728 8.512119 9.637912 48 H 7.108818 9.843606 12.398726 6.192901 8.047628 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933863 2.250279 0.000000 9 N 7.605814 10.630834 12.598832 0.000000 10 C 3.215019 2.983343 4.495785 10.344983 0.000000 11 C 2.490623 4.463423 5.935310 10.035324 1.559847 12 C 3.543481 2.433345 3.607524 10.356060 1.545744 13 C 4.661415 3.415427 4.392583 11.794268 1.534859 14 C 3.023477 5.387404 7.021135 10.088713 2.551157 15 C 1.293053 4.906076 6.489266 8.861456 2.556738 16 C 5.502455 4.282530 4.641603 12.885333 2.569405 17 C 5.495092 3.710596 4.731080 12.199185 2.548880 18 C 1.379797 5.995181 7.735622 6.861011 4.432524 19 C 6.832976 5.202649 5.187324 14.186498 3.859096 20 C 6.827687 4.728601 5.264725 13.556326 3.840253 21 C 6.021354 2.196512 1.319623 12.187683 3.601378 22 C 2.309339 6.495581 7.940824 7.767784 4.814540 23 C 7.381512 5.363382 5.456894 14.468213 4.325069 24 C 2.456619 6.692315 8.566944 5.386746 5.534376 25 C 6.387553 1.319986 1.353158 11.659601 4.129273 26 C 3.740784 7.885785 9.651105 4.826643 6.826370 27 C 2.828665 6.456312 8.513069 4.829998 5.574954 28 C 4.874031 8.728293 10.560891 3.505542 7.917657 29 C 4.211912 7.456960 9.528460 3.508449 6.863812 30 C 5.066707 8.540242 10.508267 2.591493 7.937998 31 C 6.466826 9.667223 11.640369 1.157089 9.257732 32 H 3.324382 4.975822 6.088881 10.928997 2.141265 33 H 2.921907 2.735601 4.161716 9.370489 2.157147 34 H 4.010944 3.305702 3.916772 11.028481 2.189814 35 H 2.789730 5.287381 7.162962 9.298811 2.822641 36 H 4.059116 5.511307 6.980789 11.047447 2.769216 37 H 3.259910 6.392848 7.979889 10.142281 3.499807 38 H 3.770636 1.950289 4.081800 9.653539 1.941777 39 H 5.273539 3.574484 4.984755 11.504370 2.711061 40 H 7.560413 6.030741 5.727856 15.020431 4.719813 41 H 7.576278 5.313141 5.863307 13.978920 4.712511 42 H 6.363939 3.225817 2.147384 12.788585 4.007217 43 H 3.351265 7.356605 8.685037 7.736107 5.834635 44 H 7.100954 2.100451 2.148386 11.829729 4.965675 45 H 4.100874 8.318216 9.928550 5.628260 7.126441 46 H 2.444732 5.690053 7.832419 5.650219 4.780741 47 H 5.840296 9.688287 11.446223 3.484484 8.901466 48 H 4.840815 7.570491 9.703754 3.489456 7.181992 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530059 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157090 3.091454 1.391306 3.844193 4.480140 17 C 3.563014 3.644044 1.393744 3.627395 4.918468 18 C 3.675400 4.422629 5.905071 4.278555 2.219603 19 C 4.432175 4.393482 2.446658 4.862194 5.814057 20 C 4.733291 4.804577 2.435015 4.684628 6.165406 21 C 4.900760 2.535537 3.615901 6.121882 5.427472 22 C 3.916006 4.576063 6.192785 4.752215 2.437116 23 C 5.060806 5.081190 2.790246 5.191194 6.517452 24 C 4.939408 5.530802 7.036635 5.330402 3.584173 25 C 5.646420 3.479898 4.221158 6.572851 6.157393 26 C 6.166614 6.682070 8.333406 6.593466 4.727564 27 C 5.211155 5.747937 7.034575 5.380212 4.114442 28 C 7.354626 7.797355 9.430512 7.667575 5.972633 29 C 6.571052 7.010643 8.300540 6.648654 5.498389 30 C 7.532646 7.944732 9.420316 7.695669 6.299093 31 C 8.911415 9.267268 10.721589 9.006362 7.714853 32 H 1.093124 2.826295 2.624753 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141511 2.579861 34 H 2.758332 1.088596 2.834563 4.233022 3.100835 35 H 2.162071 4.168416 3.552924 1.089489 2.739092 36 H 2.173475 4.245182 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716924 38 H 3.223482 2.416014 2.742490 3.769921 3.755740 39 H 3.750596 3.880415 2.126387 3.626162 4.949023 40 H 5.142541 5.073631 3.421957 5.642330 6.450194 41 H 5.617361 5.715871 3.420722 5.387364 7.026754 42 H 5.086881 2.874597 3.923978 6.397658 5.602765 43 H 4.950645 5.457028 7.195032 5.791829 3.496425 44 H 6.496965 4.463366 5.019275 7.290406 7.000792 45 H 6.353419 6.877706 8.607172 6.892740 4.857004 46 H 4.553370 5.128219 6.179832 4.627172 3.701624 47 H 8.295343 8.709851 10.418287 8.638889 6.870422 48 H 7.031982 7.427538 8.542440 6.982296 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729303 4.310786 6.798871 4.487940 4.987963 22 C 6.646707 7.297452 1.365057 7.992974 8.555849 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898370 7.798468 1.474482 9.249587 9.165306 25 C 4.861963 4.345263 7.250916 5.529788 5.066679 26 C 9.112477 9.156477 2.509590 10.475899 10.518598 27 C 8.083743 7.567634 2.480819 9.389366 8.941251 28 C 10.302023 10.145716 3.778049 11.659427 11.522389 29 C 9.400994 8.732648 3.759062 10.690206 10.097039 30 C 10.435960 9.960619 4.269543 11.761419 11.335895 31 C 11.783970 11.180484 5.703928 13.095590 12.546959 32 H 2.732621 3.834492 4.309850 3.952151 4.793985 33 H 4.128555 4.489984 3.600779 5.458341 5.742154 34 H 2.888378 4.132006 4.740910 4.163703 5.122260 35 H 4.573333 3.848961 4.086574 5.597079 5.005708 36 H 3.398185 2.998785 5.344250 4.179507 3.846827 37 H 4.559786 4.625176 4.298082 5.519351 5.571661 38 H 4.022775 2.918537 4.926463 5.081360 4.236782 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927926 3.393704 1.083075 42 H 3.660733 4.801603 7.060745 4.346273 5.358914 43 H 7.565808 8.337007 2.207955 8.900173 9.581540 44 H 5.748233 4.895789 7.966426 6.310745 5.522879 45 H 9.241550 9.551478 2.739010 10.604798 10.885628 46 H 7.313473 6.601697 2.664370 8.576654 7.966121 47 H 11.237173 11.178204 4.653451 12.602198 12.552806 48 H 9.734386 8.808990 4.626269 10.970982 10.142657 21 22 23 24 25 21 C 0.000000 22 C 6.868489 0.000000 23 C 5.043296 8.835299 0.000000 24 C 7.775677 2.538228 9.791870 0.000000 25 C 2.087989 7.680921 5.595095 7.925377 0.000000 26 C 8.844656 3.029942 11.092068 1.398755 9.069829 27 C 7.889312 3.766731 9.742790 1.398227 7.678783 28 C 9.864748 4.410948 12.192863 2.419303 9.875347 29 C 9.015321 4.948619 10.974853 2.418632 8.610480 30 C 9.945701 5.212616 12.144158 2.795256 9.669873 31 C 11.167848 6.623558 13.418108 4.229660 10.739291 32 H 4.940912 4.218813 4.815525 5.690456 6.035512 33 H 3.203848 3.832659 6.120531 4.605639 3.871770 34 H 2.648081 4.578737 5.108097 5.994957 4.136968 35 H 6.393205 4.854222 5.749666 4.886781 6.519109 36 H 6.153585 5.777893 4.341762 6.391553 6.577657 37 H 7.003247 4.628229 5.943324 5.360814 7.591879 38 H 3.702622 5.675465 5.133697 5.598714 3.171078 39 H 4.708098 7.286802 3.369637 7.427935 4.306936 40 H 4.986897 8.486821 2.159289 9.959137 6.266788 41 H 5.781219 9.433180 2.138943 9.846520 5.544524 42 H 1.080659 6.923249 5.139244 8.155132 3.146952 43 H 7.607688 1.079181 9.805855 2.942461 8.489462 44 H 3.132014 8.509048 6.182857 8.500618 1.080530 45 H 9.029379 2.734900 11.337355 2.159062 9.482214 46 H 7.255538 4.024916 8.833448 2.140989 6.933584 47 H 10.735229 5.073699 13.185207 3.402323 10.807076 48 H 9.313855 5.888657 11.124721 3.401640 8.674941 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133861 8.073761 7.511000 8.384839 33 H 5.709546 4.866189 6.793944 6.100017 6.965732 34 H 7.037247 6.422707 8.245247 7.725939 8.553216 35 H 6.208900 4.685926 7.148659 5.868561 7.006712 36 H 7.673310 6.362423 8.730116 7.598688 8.701638 37 H 6.500668 5.568120 7.600463 6.816503 7.742309 38 H 6.934341 5.214838 7.774851 6.282963 7.495170 39 H 8.815327 7.018262 9.696779 8.090664 9.378237 40 H 11.126206 10.208091 12.358848 11.536336 12.551061 41 H 11.224213 9.494979 12.156477 10.573956 11.864478 42 H 9.154283 8.433660 10.255815 9.616283 10.469791 43 H 2.921017 4.307790 4.254798 5.307932 5.290336 44 H 9.644579 8.103654 10.338519 8.912620 10.006143 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282774 3.277206 0.000000 34 H 9.915880 2.613036 1.778631 0.000000 35 H 8.253163 3.057151 4.231626 4.726589 0.000000 36 H 9.984711 2.502766 4.713978 4.540444 1.774279 37 H 9.057400 2.480724 4.851980 4.875153 1.772862 38 H 8.660199 4.038193 2.586020 3.467529 3.459955 39 H 10.528906 4.291898 4.529120 4.591816 3.529988 40 H 13.912173 4.480257 6.133126 4.639563 6.470636 41 H 13.013095 5.771312 6.598838 6.124989 5.566022 42 H 11.739096 4.899322 3.588778 2.548363 6.825079 43 H 6.630676 5.153876 4.677158 5.364096 5.908646 44 H 10.977132 6.968154 4.766737 5.188992 7.119655 45 H 4.581281 6.841840 5.931371 7.069461 6.667561 46 H 4.598914 5.560672 4.360319 5.905486 3.838002 47 H 2.670947 8.953426 7.691427 9.091707 8.164408 48 H 2.672875 8.037518 6.577256 8.241525 6.090445 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804891 0.000000 39 H 3.128717 4.680015 2.435973 0.000000 40 H 4.990792 6.172174 6.056498 4.945695 0.000000 41 H 4.505580 6.271626 4.790548 2.501494 4.290933 42 H 6.420793 7.176780 4.530113 5.371920 4.624067 43 H 6.813191 5.588190 6.670859 8.347798 9.325435 44 H 7.261058 8.340703 3.696197 4.694889 7.081797 45 H 7.979261 6.701799 7.471898 9.321981 11.165775 46 H 5.535837 4.965165 4.288187 5.996083 9.448541 47 H 9.713325 8.509022 8.810366 10.755601 13.263507 48 H 7.846727 7.236215 6.354791 8.060419 11.875657 41 42 43 44 45 41 H 0.000000 42 H 6.240401 0.000000 43 H 10.477867 7.589894 0.000000 44 H 5.812862 4.161988 9.319731 0.000000 45 H 11.661205 9.215305 2.264141 10.139350 0.000000 46 H 8.474623 7.866912 4.773347 7.333178 4.286455 47 H 13.207976 11.078353 4.708011 11.277584 2.455117 48 H 10.516645 10.007042 6.327851 8.855552 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988011770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3385. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3110 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3385. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1621 722. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000000945 -0.000000627 2 9 0.000000146 -0.000000831 -0.000000181 3 9 0.000000119 0.000000221 -0.000000023 4 8 -0.000000054 0.000000474 0.000000353 5 7 0.000000150 -0.000000336 0.000000934 6 7 0.000000081 0.000000028 -0.000000475 7 7 -0.000000284 0.000000037 0.000001088 8 7 -0.000000137 -0.000000649 0.000001598 9 7 -0.000000115 0.000001035 0.000000054 10 6 -0.000000039 0.000000054 -0.000000194 11 6 0.000000119 -0.000000179 -0.000000641 12 6 -0.000000042 -0.000000436 0.000000481 13 6 0.000000058 0.000000066 0.000000131 14 6 0.000000059 0.000000379 -0.000000864 15 6 -0.000000033 -0.000000388 -0.000000556 16 6 -0.000000036 -0.000000386 -0.000000239 17 6 -0.000000052 0.000000500 0.000000105 18 6 0.000000191 -0.000000347 -0.000000412 19 6 0.000000165 -0.000000306 -0.000000108 20 6 -0.000000028 0.000000556 0.000000080 21 6 -0.000000293 -0.000000490 0.000001312 22 6 0.000000155 -0.000000769 -0.000000642 23 6 -0.000000253 0.000000098 -0.000000132 24 6 0.000000068 -0.000000040 -0.000000340 25 6 -0.000000081 0.000000157 0.000001599 26 6 -0.000000061 -0.000000343 -0.000000464 27 6 -0.000000059 0.000000516 0.000000015 28 6 0.000000114 -0.000000012 -0.000000348 29 6 -0.000000159 0.000000845 -0.000000134 30 6 -0.000000079 0.000000501 -0.000000078 31 6 0.000000065 0.000000850 -0.000000111 32 1 0.000000070 -0.000000486 -0.000000675 33 1 0.000000034 -0.000000470 0.000000424 34 1 0.000000104 -0.000000804 0.000000278 35 1 0.000000021 0.000000642 -0.000000777 36 1 0.000000048 0.000000436 -0.000000940 37 1 0.000000160 0.000000197 -0.000001303 38 1 -0.000000171 0.000000426 0.000000553 39 1 -0.000000137 0.000000843 0.000000153 40 1 0.000000073 -0.000000653 -0.000000268 41 1 -0.000000119 0.000000941 0.000000143 42 1 0.000000042 -0.000001149 0.000001089 43 1 0.000000166 -0.000001097 -0.000000664 44 1 -0.000000252 0.000000296 0.000001885 45 1 0.000000140 -0.000000698 -0.000000634 46 1 -0.000000119 0.000000709 -0.000000103 47 1 0.000000086 -0.000000202 -0.000000448 48 1 -0.000000110 0.000001213 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000092 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 42 74 76 119 141 DE= 7.73D-12 DEPred=-1.68D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00175 0.00326 0.00334 0.00496 0.00646 Eigenvalues --- 0.00946 0.01081 0.01221 0.01576 0.01778 Eigenvalues --- 0.01862 0.01993 0.02044 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02383 0.02465 0.02542 Eigenvalues --- 0.02674 0.02968 0.03246 0.03973 0.04976 Eigenvalues --- 0.05178 0.05270 0.05494 0.05608 0.05689 Eigenvalues --- 0.05852 0.06127 0.06607 0.06667 0.07572 Eigenvalues --- 0.08403 0.08464 0.08853 0.09447 0.12600 Eigenvalues --- 0.14229 0.15426 0.15807 0.15986 0.16002 Eigenvalues --- 0.16003 0.16005 0.16021 0.16026 0.16037 Eigenvalues --- 0.16074 0.16154 0.16205 0.16914 0.17454 Eigenvalues --- 0.18253 0.19702 0.21766 0.21994 0.22220 Eigenvalues --- 0.22883 0.23127 0.23449 0.24140 0.24241 Eigenvalues --- 0.24537 0.24896 0.24951 0.25134 0.25418 Eigenvalues --- 0.25745 0.26002 0.26411 0.27484 0.27725 Eigenvalues --- 0.28827 0.29004 0.29592 0.30828 0.32197 Eigenvalues --- 0.32721 0.32891 0.34506 0.34651 0.34716 Eigenvalues --- 0.34780 0.34897 0.35098 0.35266 0.35449 Eigenvalues --- 0.35531 0.35598 0.35623 0.35668 0.35729 Eigenvalues --- 0.35876 0.35898 0.36047 0.36120 0.36489 Eigenvalues --- 0.37610 0.40822 0.42488 0.42961 0.43054 Eigenvalues --- 0.43518 0.44671 0.45733 0.46527 0.46911 Eigenvalues --- 0.47286 0.47503 0.47985 0.48163 0.48791 Eigenvalues --- 0.49664 0.49931 0.51404 0.52080 0.52555 Eigenvalues --- 0.53798 0.54371 0.56517 0.56750 0.62243 Eigenvalues --- 0.63959 0.67863 1.30707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.99763500D-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: 0.36779 0.63221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 0.00000 -0.00000 1.90836 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85524 0.00000 -0.00000 -0.00000 -0.00000 1.85524 A18 1.91647 -0.00000 -0.00000 0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 0.00000 -0.00000 -0.00000 -0.00000 1.89475 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 -0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 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1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 -0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A77 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 -0.00000 -0.00000 0.00000 0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13125 0.00000 -0.00000 -0.00000 -0.00000 3.13125 D5 -2.79977 -0.00000 -0.00000 -0.00000 -0.00000 -2.79977 D6 -0.71852 0.00000 -0.00000 -0.00000 -0.00000 -0.71853 D7 1.40388 0.00000 -0.00000 -0.00000 -0.00000 1.40388 D8 3.11045 -0.00000 -0.00000 -0.00000 -0.00000 3.11045 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99011 0.00000 -0.00000 0.00000 -0.00000 -0.99011 D11 1.09651 -0.00000 -0.00000 0.00000 -0.00000 1.09651 D12 -3.12425 0.00000 -0.00000 0.00000 -0.00000 -3.12426 D13 2.11075 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 D14 -2.08582 -0.00000 -0.00000 -0.00000 -0.00001 -2.08583 D15 -0.02340 -0.00000 -0.00000 -0.00000 -0.00001 -0.02340 D16 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D17 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D18 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D19 0.03582 0.00000 0.00000 0.00000 0.00000 0.03582 D20 -0.00603 0.00000 0.00000 -0.00000 0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 -0.00000 0.00000 -3.12295 D22 0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 -0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 -0.00000 0.00000 0.00000 -0.00704 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 -0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 -0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 -0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24611 0.00000 0.00000 0.00000 0.00000 1.24611 D36 1.19603 0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92357 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01061 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 -0.00000 0.00000 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-3.11982 D61 1.06168 0.00000 -0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 -0.00000 -0.00000 -0.00000 -1.02951 D63 1.94782 0.00000 0.00000 -0.00000 0.00000 1.94782 D64 -1.22014 0.00000 0.00000 -0.00000 0.00000 -1.22014 D65 -2.15827 0.00000 0.00000 -0.00000 0.00000 -2.15827 D66 0.95695 0.00000 0.00000 -0.00000 0.00000 0.95695 D67 -0.09073 0.00000 0.00000 -0.00000 0.00000 -0.09073 D68 3.02449 -0.00000 0.00000 -0.00000 0.00000 3.02449 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D71 3.13720 0.00000 -0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 -0.00000 0.00000 0.00000 -0.00408 D73 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 -0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 0.00000 0.00000 -0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00259 D86 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D89 -3.02266 0.00000 0.00001 -0.00000 0.00001 -3.02265 D90 0.11989 0.00000 0.00001 -0.00000 0.00001 0.11990 D91 0.12563 0.00000 0.00001 -0.00000 0.00001 0.12564 D92 -3.01501 0.00000 0.00001 -0.00000 0.00001 -3.01500 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 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-3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.358062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759745 2.566656 2 9 0 -3.543446 -1.055041 1.754639 3 9 0 -7.013408 -1.082240 -1.381417 4 8 0 -0.862331 0.244497 -1.287204 5 7 0 -2.099031 2.037826 0.691506 6 7 0 1.536903 -1.035413 0.247044 7 7 0 -1.809545 2.731380 -0.433485 8 7 0 -3.459861 3.749806 0.708014 9 7 0 8.612180 1.017406 -1.643670 10 6 0 -1.548993 -0.227372 -0.153782 11 6 0 -0.892897 -1.582425 0.254257 12 6 0 -1.400891 0.801078 0.990631 13 6 0 -3.031320 -0.457724 -0.478491 14 6 0 -0.803446 -2.536930 -0.940232 15 6 0 0.470512 -1.411108 0.874459 16 6 0 -3.957856 -0.859293 0.478590 17 6 0 -3.517294 -0.278503 -1.772412 18 6 0 2.641099 -0.992000 1.073305 19 6 0 -5.295856 -1.076211 0.211063 20 6 0 -4.853218 -0.484053 -2.093821 21 6 0 -3.086833 2.660091 1.352045 22 6 0 2.395866 -1.350547 2.367402 23 6 0 -5.720540 -0.879289 -1.091554 24 6 0 3.935184 -0.570503 0.506049 25 6 0 -2.652982 3.745247 -0.378246 26 6 0 5.119424 -0.637549 1.247397 27 6 0 3.985976 -0.089465 -0.805843 28 6 0 6.322541 -0.229779 0.699598 29 6 0 5.185210 0.319934 -1.363264 30 6 0 6.361205 0.252929 -0.611912 31 6 0 7.606806 0.675999 -1.183756 32 1 0 -1.543579 -2.021507 1.015006 33 1 0 -0.341156 1.025297 1.121064 34 1 0 -1.805799 0.414205 1.924130 35 1 0 -0.140023 -2.123262 -1.699003 36 1 0 -1.788608 -2.697614 -1.382217 37 1 0 -0.408842 -3.503367 -0.619147 38 1 0 -1.035534 1.201934 -1.363716 39 1 0 -2.814125 0.022727 -2.538471 40 1 0 -5.978577 -1.386736 0.991339 41 1 0 -5.223748 -0.343204 -3.101750 42 1 0 -3.491610 2.291156 2.283639 43 1 0 3.081601 -1.391263 3.199713 44 1 0 -2.680968 4.504544 -1.146510 45 1 0 5.108573 -1.019197 2.262005 46 1 0 3.068391 -0.041471 -1.378792 47 1 0 7.236014 -0.285922 1.280219 48 1 0 5.216774 0.693499 -2.380294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629859 4.257932 6.293238 0.000000 5 N 5.098616 3.575250 6.179233 2.942915 0.000000 6 N 2.557510 5.299356 8.704130 3.122244 4.781460 7 N 5.972394 4.704390 6.520924 2.794752 1.352932 8 N 7.172564 4.918228 6.351542 4.797422 2.187009 9 N 9.349652 12.790730 15.768204 9.512666 11.010192 10 C 3.871288 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091066 6.355019 2.390539 3.840854 12 C 3.691020 2.935886 6.377604 2.405902 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909609 14 C 3.909405 4.118971 6.393308 2.803603 5.026878 15 C 1.748576 4.124726 7.823438 3.031548 4.304784 16 C 5.218954 1.355860 3.584093 3.730771 3.448748 17 C 6.256456 3.611619 3.608557 2.749142 3.667116 18 C 2.536731 6.222281 9.962093 4.401698 5.638656 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105141 2.351971 4.136254 4.658698 21 C 5.970952 3.764675 6.074112 4.212973 1.341372 22 C 1.717605 5.978146 10.132130 5.149384 5.873142 23 C 7.476087 3.587680 1.340416 4.990328 4.980381 24 C 3.983940 7.597609 11.121873 5.186148 6.576437 25 C 7.105449 5.327748 6.582119 4.035826 2.089622 26 C 4.709789 8.687745 12.422320 6.556188 7.718338 27 C 4.970127 8.011279 11.059083 4.883577 6.617759 28 C 6.082374 9.956498 13.524231 7.469585 8.721523 29 C 6.287469 9.370236 12.278953 6.048490 7.761018 30 C 6.764313 10.267105 13.463100 7.255037 8.744161 31 C 8.194886 11.660137 14.726884 8.480753 9.978700 32 H 2.772961 2.341064 6.045171 3.301370 4.109911 33 H 3.318788 3.870902 7.431222 2.584768 2.073611 34 H 3.408556 2.281847 6.347061 3.351358 2.059488 35 H 4.370564 4.965081 6.959023 2.509500 5.183329 36 H 4.781770 3.951881 5.468818 3.085941 5.178907 37 H 3.809018 4.631944 7.075535 3.833854 5.939644 38 H 5.231699 4.594311 6.399432 0.975981 2.460423 39 H 6.470619 4.486010 4.493740 2.329024 3.873595 40 H 6.910532 2.573424 2.606447 5.833408 5.183474 41 H 8.348631 5.187932 2.590097 4.760245 5.460948 42 H 5.864600 3.388151 6.100451 4.883937 2.130337 43 H 2.453820 6.789148 11.090151 6.193766 6.699903 44 H 8.045472 6.330050 7.073710 4.634139 3.130760 45 H 4.441693 8.666957 12.657840 7.060135 7.985074 46 H 4.893059 7.386616 10.135377 3.942175 5.942378 47 H 6.784519 10.817272 14.517728 8.512120 9.637917 48 H 7.108818 9.843604 12.398724 6.192897 8.047620 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933864 2.250279 0.000000 9 N 7.605814 10.630833 12.598834 0.000000 10 C 3.215018 2.983344 4.495783 10.344983 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559847 12 C 3.543481 2.433345 3.607524 10.356058 1.545744 13 C 4.661414 3.415427 4.392580 11.794267 1.534859 14 C 3.023477 5.387404 7.021133 10.088713 2.551157 15 C 1.293053 4.906077 6.489266 8.861456 2.556738 16 C 5.502455 4.282529 4.641598 12.885332 2.569405 17 C 5.495091 3.710597 4.731077 12.199184 2.548880 18 C 1.379797 5.995182 7.735624 6.861011 4.432523 19 C 6.832975 5.202648 5.187319 14.186498 3.859096 20 C 6.827686 4.728602 5.264722 13.556325 3.840253 21 C 6.021355 2.196512 1.319623 12.187683 3.601376 22 C 2.309339 6.495581 7.940826 7.767783 4.814540 23 C 7.381511 5.363383 5.456890 14.468212 4.325069 24 C 2.456619 6.692315 8.566946 5.386746 5.534376 25 C 6.387553 1.319986 1.353158 11.659601 4.129272 26 C 3.740784 7.885789 9.651112 4.826643 6.826371 27 C 2.828665 6.456306 8.513064 4.829998 5.574951 28 C 4.874031 8.728297 10.560898 3.505542 7.917658 29 C 4.211912 7.456954 9.528456 3.508449 6.863810 30 C 5.066707 8.540241 10.508268 2.591493 7.937997 31 C 6.466827 9.667222 11.640370 1.157089 9.257731 32 H 3.324382 4.975822 6.088879 10.928998 2.141265 33 H 2.921907 2.735601 4.161717 9.370487 2.157147 34 H 4.010943 3.305702 3.916772 11.028478 2.189815 35 H 2.789730 5.287381 7.162960 9.298812 2.822641 36 H 4.059116 5.511307 6.980787 11.047448 2.769217 37 H 3.259909 6.392849 7.979887 10.142281 3.499807 38 H 3.770637 1.950290 4.081799 9.653539 1.941777 39 H 5.273538 3.574486 4.984753 11.504369 2.711061 40 H 7.560412 6.030740 5.727850 15.020431 4.719813 41 H 7.576277 5.313143 5.863303 13.978918 4.712511 42 H 6.363939 3.225817 2.147385 12.788585 4.007214 43 H 3.351265 7.356605 8.685038 7.736107 5.834635 44 H 7.100955 2.100451 2.148387 11.829729 4.965674 45 H 4.100873 8.318224 9.928562 5.628260 7.126443 46 H 2.444733 5.690041 7.832408 5.650219 4.780737 47 H 5.840295 9.688294 11.446234 3.484484 8.901468 48 H 4.840816 7.570482 9.703745 3.489457 7.181989 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157090 3.091454 1.391306 3.844193 4.480140 17 C 3.563013 3.644045 1.393744 3.627394 4.918467 18 C 3.675400 4.422629 5.905070 4.278555 2.219603 19 C 4.432174 4.393483 2.446658 4.862193 5.814057 20 C 4.733291 4.804578 2.435015 4.684626 6.165405 21 C 4.900758 2.535537 3.615897 6.121880 5.427472 22 C 3.916006 4.576063 6.192785 4.752214 2.437116 23 C 5.060806 5.081191 2.790246 5.191193 6.517452 24 C 4.939408 5.530801 7.036634 5.330402 3.584173 25 C 5.646419 3.479898 4.221156 6.572851 6.157393 26 C 6.166613 6.682073 8.333406 6.593464 4.727564 27 C 5.211155 5.747933 7.034573 5.380215 4.114443 28 C 7.354625 7.797357 9.430512 7.667573 5.972633 29 C 6.571052 7.010639 8.300539 6.648657 5.498390 30 C 7.532646 7.944731 9.420316 7.695670 6.299093 31 C 8.911415 9.267266 10.721588 9.006363 7.714853 32 H 1.093124 2.826295 2.624753 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141511 2.579862 34 H 2.758332 1.088596 2.834564 4.233022 3.100834 35 H 2.162071 4.168416 3.552923 1.089489 2.739092 36 H 2.173475 4.245183 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223482 2.416014 2.742489 3.769921 3.755741 39 H 3.750595 3.880415 2.126387 3.626161 4.949022 40 H 5.142541 5.073631 3.421957 5.642330 6.450194 41 H 5.617360 5.715872 3.420722 5.387362 7.026753 42 H 5.086878 2.874596 3.923974 6.397654 5.602764 43 H 4.950645 5.457027 7.195032 5.791829 3.496425 44 H 6.496964 4.463365 5.019273 7.290405 7.000792 45 H 6.353418 6.877712 8.607173 6.892736 4.857004 46 H 4.553371 5.128210 6.179828 4.627178 3.701624 47 H 8.295342 8.709854 10.418288 8.638886 6.870421 48 H 7.031982 7.427531 8.542437 6.982300 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729299 4.310784 6.798872 4.487936 4.987961 22 C 6.646708 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898369 7.798467 1.474482 9.249587 9.165305 25 C 4.861960 4.345261 7.250918 5.529785 5.066677 26 C 9.112478 9.156477 2.509590 10.475900 10.518598 27 C 8.083741 7.567632 2.480819 9.389365 8.941249 28 C 10.302024 10.145716 3.778049 11.659428 11.522388 29 C 9.400993 8.732646 3.759062 10.690204 10.097037 30 C 10.435959 9.960618 4.269543 11.761418 11.335893 31 C 11.783969 11.180483 5.703928 13.095589 12.546958 32 H 2.732621 3.834491 4.309851 3.952151 4.793984 33 H 4.128556 4.489984 3.600779 5.458341 5.742154 34 H 2.888379 4.132008 4.740908 4.163705 5.122262 35 H 4.573333 3.848959 4.086574 5.597078 5.005706 36 H 3.398185 2.998784 5.344250 4.179507 3.846826 37 H 4.559786 4.625175 4.298081 5.519352 5.571660 38 H 4.022774 2.918536 4.926464 5.081359 4.236781 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660727 4.801600 7.060746 4.346267 5.358911 43 H 7.565809 8.337007 2.207955 8.900173 9.581539 44 H 5.748230 4.895787 7.966428 6.310742 5.522878 45 H 9.241552 9.551478 2.739010 10.604799 10.885628 46 H 7.313470 6.601694 2.664370 8.576651 7.966118 47 H 11.237174 11.178204 4.653451 12.602199 12.552806 48 H 9.734384 8.808987 4.626269 10.970980 10.142655 21 22 23 24 25 21 C 0.000000 22 C 6.868490 0.000000 23 C 5.043293 8.835299 0.000000 24 C 7.775679 2.538228 9.791870 0.000000 25 C 2.087989 7.680923 5.595092 7.925378 0.000000 26 C 8.844662 3.029942 11.092068 1.398755 9.069836 27 C 7.889307 3.766731 9.742788 1.398227 7.678778 28 C 9.864753 4.410948 12.192863 2.419303 9.875353 29 C 9.015317 4.948618 10.974851 2.418632 8.610476 30 C 9.945702 5.212616 12.144157 2.795256 9.669874 31 C 11.167848 6.623558 13.418107 4.229660 10.739292 32 H 4.940910 4.218813 4.815524 5.690457 6.035511 33 H 3.203849 3.832659 6.120532 4.605638 3.871770 34 H 2.648081 4.578736 5.108100 5.994956 4.136968 35 H 6.393203 4.854222 5.749664 4.886781 6.519108 36 H 6.153582 5.777893 4.341760 6.391553 6.577656 37 H 7.003245 4.628228 5.943323 5.360814 7.591878 38 H 3.702622 5.675465 5.133697 5.598714 3.171077 39 H 4.708096 7.286802 3.369637 7.427934 4.306935 40 H 4.986892 8.486822 2.159289 9.959136 6.266785 41 H 5.781217 9.433180 2.138943 9.846518 5.544523 42 H 1.080659 6.923250 5.139240 8.155133 3.146952 43 H 7.607689 1.079181 9.805855 2.942461 8.489463 44 H 3.132014 8.509049 6.182854 8.500620 1.080530 45 H 9.029389 2.734901 11.337356 2.159062 9.482225 46 H 7.255528 4.024915 8.833445 2.140989 6.933573 47 H 10.735237 5.073699 13.185207 3.402323 10.807085 48 H 9.313847 5.888656 11.124719 3.401640 8.674931 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133862 8.073761 7.511000 8.384839 33 H 5.709549 4.866183 6.793946 6.100012 6.965730 34 H 7.037249 6.422701 8.245247 7.725934 8.553214 35 H 6.208897 4.685929 7.148657 5.868564 7.006712 36 H 7.673307 6.362426 8.730114 7.598690 8.701639 37 H 6.500664 5.568124 7.600459 6.816507 7.742309 38 H 6.934344 5.214835 7.774853 6.282960 7.495170 39 H 8.815326 7.018260 9.696779 8.090662 9.378236 40 H 11.126207 10.208089 12.358849 11.536335 12.551060 41 H 11.224212 9.494977 12.156476 10.573954 11.864476 42 H 9.154290 8.433655 10.255820 9.616279 10.469792 43 H 2.921018 4.307789 4.254798 5.307931 5.290336 44 H 9.644587 8.103649 10.338526 8.912615 10.006144 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282771 3.277207 0.000000 34 H 9.915878 2.613036 1.778631 0.000000 35 H 8.253164 3.057151 4.231626 4.726589 0.000000 36 H 9.984711 2.502766 4.713979 4.540445 1.774279 37 H 9.057400 2.480725 4.851980 4.875153 1.772862 38 H 8.660199 4.038193 2.586019 3.467529 3.459955 39 H 10.528904 4.291898 4.529119 4.591818 3.529986 40 H 13.912172 4.480257 6.133127 4.639565 6.470635 41 H 13.013093 5.771311 6.598838 6.124991 5.566019 42 H 11.739097 4.899318 3.588780 2.548363 6.825076 43 H 6.630676 5.153876 4.677158 5.364094 5.908647 44 H 10.977133 6.968153 4.766737 5.188992 7.119654 45 H 4.581281 6.841839 5.931378 7.069465 6.667556 46 H 4.598915 5.560673 4.360308 5.905478 3.838009 47 H 2.670947 8.953426 7.691432 9.091709 8.164405 48 H 2.672875 8.037519 6.577248 8.241518 6.090450 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804891 0.000000 39 H 3.128717 4.680014 2.435973 0.000000 40 H 4.990792 6.172174 6.056498 4.945695 0.000000 41 H 4.505578 6.271624 4.790548 2.501494 4.290933 42 H 6.420790 7.176777 4.530111 5.371918 4.624061 43 H 6.813191 5.588190 6.670859 8.347797 9.325436 44 H 7.261057 8.340702 3.696197 4.694888 7.081794 45 H 7.979257 6.701791 7.471903 9.321981 11.165777 46 H 5.535842 4.965172 4.288180 5.996080 9.448539 47 H 9.713322 8.509017 8.810370 10.755601 13.263508 48 H 7.846731 7.236221 6.354786 8.060416 11.875655 41 42 43 44 45 41 H 0.000000 42 H 6.240398 0.000000 43 H 10.477867 7.589895 0.000000 44 H 5.812861 4.161988 9.319732 0.000000 45 H 11.661205 9.215316 2.264143 10.139361 0.000000 46 H 8.474621 7.866903 4.773345 7.333167 4.286455 47 H 13.207975 11.078361 4.708012 11.277594 2.455117 48 H 10.516642 10.007034 6.327850 8.855542 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989592247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2080 121. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000000937 -0.000000617 2 9 0.000000140 -0.000000862 -0.000000176 3 9 0.000000073 0.000000217 -0.000000041 4 8 -0.000000057 0.000000458 0.000000267 5 7 0.000000034 -0.000000412 0.000000917 6 7 0.000000151 0.000000021 -0.000000456 7 7 -0.000000270 0.000000028 0.000001008 8 7 -0.000000063 -0.000000569 0.000001626 9 7 -0.000000216 0.000000986 0.000000089 10 6 -0.000000007 0.000000032 -0.000000132 11 6 0.000000083 -0.000000184 -0.000000612 12 6 -0.000000011 -0.000000471 0.000000434 13 6 0.000000035 0.000000056 0.000000073 14 6 0.000000054 0.000000354 -0.000000892 15 6 -0.000000016 -0.000000383 -0.000000537 16 6 -0.000000007 -0.000000378 -0.000000202 17 6 -0.000000072 0.000000519 0.000000089 18 6 0.000000177 -0.000000307 -0.000000397 19 6 0.000000118 -0.000000328 -0.000000127 20 6 -0.000000042 0.000000579 0.000000079 21 6 -0.000000229 -0.000000471 0.000001292 22 6 0.000000171 -0.000000784 -0.000000678 23 6 -0.000000164 0.000000123 -0.000000099 24 6 0.000000047 -0.000000028 -0.000000338 25 6 -0.000000144 0.000000142 0.000001680 26 6 -0.000000104 -0.000000245 -0.000000447 27 6 -0.000000081 0.000000411 -0.000000015 28 6 0.000000040 -0.000000025 -0.000000094 29 6 -0.000000326 0.000000743 -0.000000237 30 6 -0.000000180 0.000000466 -0.000000057 31 6 0.000000434 0.000000995 -0.000000273 32 1 0.000000106 -0.000000486 -0.000000674 33 1 0.000000031 -0.000000452 0.000000447 34 1 0.000000070 -0.000000832 0.000000297 35 1 0.000000026 0.000000650 -0.000000781 36 1 0.000000055 0.000000444 -0.000000934 37 1 0.000000148 0.000000201 -0.000001300 38 1 -0.000000150 0.000000448 0.000000562 39 1 -0.000000127 0.000000850 0.000000165 40 1 0.000000087 -0.000000669 -0.000000251 41 1 -0.000000123 0.000000954 0.000000144 42 1 0.000000026 -0.000001109 0.000001096 43 1 0.000000166 -0.000001102 -0.000000676 44 1 -0.000000249 0.000000293 0.000001897 45 1 0.000000147 -0.000000618 -0.000000605 46 1 -0.000000069 0.000000650 -0.000000131 47 1 0.000000127 -0.000000129 -0.000000403 48 1 -0.000000086 0.000001161 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000066 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 74 76 119 142 DE= -7.73D-12 DEPred=-1.36D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00274 0.00291 0.00330 0.00465 0.00605 Eigenvalues --- 0.00866 0.01038 0.01220 0.01578 0.01713 Eigenvalues --- 0.01859 0.01998 0.02046 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02204 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02304 Eigenvalues --- 0.02308 0.02317 0.02376 0.02403 0.02541 Eigenvalues --- 0.02630 0.02968 0.03173 0.03971 0.04963 Eigenvalues --- 0.05127 0.05214 0.05493 0.05607 0.05691 Eigenvalues --- 0.05854 0.06123 0.06609 0.06756 0.07474 Eigenvalues --- 0.08275 0.08570 0.09012 0.09447 0.12620 Eigenvalues --- 0.14228 0.15445 0.15733 0.15986 0.16000 Eigenvalues --- 0.16003 0.16005 0.16020 0.16026 0.16039 Eigenvalues --- 0.16064 0.16153 0.16206 0.16891 0.17451 Eigenvalues --- 0.18184 0.19700 0.21841 0.22039 0.22222 Eigenvalues --- 0.22882 0.23126 0.23482 0.24139 0.24267 Eigenvalues --- 0.24471 0.24892 0.24969 0.25149 0.25448 Eigenvalues --- 0.25727 0.25994 0.26397 0.27446 0.27622 Eigenvalues --- 0.28839 0.29083 0.29607 0.30864 0.32245 Eigenvalues --- 0.32785 0.32870 0.34499 0.34649 0.34706 Eigenvalues --- 0.34786 0.34909 0.35100 0.35296 0.35461 Eigenvalues --- 0.35534 0.35598 0.35629 0.35677 0.35731 Eigenvalues --- 0.35878 0.35904 0.36043 0.36135 0.36595 Eigenvalues --- 0.37745 0.40728 0.42469 0.42968 0.43043 Eigenvalues --- 0.43526 0.44675 0.45782 0.46528 0.46935 Eigenvalues --- 0.47313 0.47540 0.47960 0.48166 0.48986 Eigenvalues --- 0.49671 0.49970 0.51456 0.52190 0.52580 Eigenvalues --- 0.53776 0.54753 0.56740 0.57266 0.62598 Eigenvalues --- 0.63934 0.67913 1.30644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.37978345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73078 0.26922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 -0.00000 0.00000 0.00000 1.94205 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 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2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 -0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 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0.00000 3.14108 D116 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.281467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759742 2.566654 2 9 0 -3.543445 -1.055037 1.754639 3 9 0 -7.013408 -1.082246 -1.381415 4 8 0 -0.862333 0.244498 -1.287207 5 7 0 -2.099032 2.037826 0.691506 6 7 0 1.536903 -1.035412 0.247042 7 7 0 -1.809556 2.731378 -0.433489 8 7 0 -3.459856 3.749812 0.708026 9 7 0 8.612183 1.017401 -1.643667 10 6 0 -1.548993 -0.227371 -0.153784 11 6 0 -0.892897 -1.582424 0.254254 12 6 0 -1.400891 0.801079 0.990629 13 6 0 -3.031321 -0.457724 -0.478493 14 6 0 -0.803445 -2.536928 -0.940236 15 6 0 0.470512 -1.411107 0.874456 16 6 0 -3.957856 -0.859292 0.478590 17 6 0 -3.517295 -0.278506 -1.772414 18 6 0 2.641098 -0.991999 1.073305 19 6 0 -5.295856 -1.076211 0.211064 20 6 0 -4.853219 -0.484059 -2.093822 21 6 0 -3.086825 2.660096 1.352054 22 6 0 2.395864 -1.350545 2.367402 23 6 0 -5.720541 -0.879293 -1.091554 24 6 0 3.935184 -0.570503 0.506050 25 6 0 -2.652989 3.745248 -0.378243 26 6 0 5.119424 -0.637548 1.247400 27 6 0 3.985978 -0.089467 -0.805843 28 6 0 6.322541 -0.229779 0.699601 29 6 0 5.185212 0.319932 -1.363264 30 6 0 6.361206 0.252927 -0.611910 31 6 0 7.606809 0.675996 -1.183754 32 1 0 -1.543579 -2.021507 1.015002 33 1 0 -0.341155 1.025298 1.121059 34 1 0 -1.805796 0.414205 1.924128 35 1 0 -0.140022 -2.123259 -1.699007 36 1 0 -1.788606 -2.697612 -1.382222 37 1 0 -0.408841 -3.503365 -0.619152 38 1 0 -1.035541 1.201934 -1.363721 39 1 0 -2.814127 0.022722 -2.538474 40 1 0 -5.978576 -1.386735 0.991341 41 1 0 -5.223750 -0.343213 -3.101751 42 1 0 -3.491593 2.291164 2.283653 43 1 0 3.081598 -1.391261 3.199713 44 1 0 -2.680980 4.504544 -1.146508 45 1 0 5.108571 -1.019195 2.262008 46 1 0 3.068393 -0.041473 -1.378793 47 1 0 7.236013 -0.285922 1.280223 48 1 0 5.216778 0.693495 -2.380294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415987 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629859 4.257932 6.293239 0.000000 5 N 5.098614 3.575246 6.179235 2.942916 0.000000 6 N 2.557510 5.299356 8.704131 3.122247 4.781461 7 N 5.972396 4.704382 6.520918 2.794752 1.352932 8 N 7.172559 4.918227 6.351557 4.797427 2.187009 9 N 9.349653 12.790731 15.768209 9.512670 11.010197 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355018 2.390539 3.840854 12 C 3.691017 2.935885 6.377606 2.405901 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909610 14 C 3.909407 4.118975 6.393308 2.803603 5.026878 15 C 1.748576 4.124726 7.823437 3.031549 4.304784 16 C 5.218951 1.355860 3.584093 3.730771 3.448746 17 C 6.256454 3.611619 3.608557 2.749143 3.667120 18 C 2.536731 6.222280 9.962093 4.401701 5.638656 19 C 6.514863 2.335384 2.342224 4.862635 4.488623 20 C 7.391053 4.105141 2.351971 4.136254 4.658702 21 C 5.970945 3.764676 6.074128 4.212977 1.341372 22 C 1.717605 5.978143 10.132128 5.149385 5.873140 23 C 7.476084 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597608 11.121874 5.186152 6.576439 25 C 7.105448 5.327742 6.582120 4.035829 2.089622 26 C 4.709789 8.687744 12.422320 6.556191 7.718339 27 C 4.970127 8.011280 11.059086 4.883580 6.617762 28 C 6.082374 9.956497 13.524233 7.469589 8.721525 29 C 6.287469 9.370236 12.278957 6.048494 7.761022 30 C 6.764313 10.267105 13.463103 7.255041 8.744164 31 C 8.194887 11.660138 14.726888 8.480758 9.978704 32 H 2.772961 2.341067 6.045168 3.301370 4.109911 33 H 3.318787 3.870902 7.431224 2.584767 2.073611 34 H 3.408550 2.281846 6.347063 3.351358 2.059488 35 H 4.370565 4.965085 6.959024 2.509499 5.183330 36 H 4.781771 3.951887 5.468817 3.085939 5.178908 37 H 3.809020 4.631949 7.075534 3.833853 5.939644 38 H 5.231702 4.594309 6.399429 0.975981 2.460424 39 H 6.470618 4.486010 4.493740 2.329025 3.873600 40 H 6.910528 2.573424 2.606446 5.833408 5.183472 41 H 8.348628 5.187932 2.590097 4.760245 5.460952 42 H 5.864589 3.388156 6.100476 4.883942 2.130337 43 H 2.453820 6.789145 11.090148 6.193767 6.699901 44 H 8.045472 6.330043 7.073707 4.634142 3.130760 45 H 4.441693 8.666954 12.657839 7.060137 7.985073 46 H 4.893058 7.386618 10.135380 3.942179 5.942383 47 H 6.784519 10.817270 14.517729 8.512124 9.637918 48 H 7.108818 9.843605 12.398729 6.192902 8.047625 6 7 8 9 10 6 N 0.000000 7 N 5.084351 0.000000 8 N 6.933865 2.250279 0.000000 9 N 7.605814 10.630847 12.598836 0.000000 10 C 3.215019 2.983341 4.495787 10.344985 0.000000 11 C 2.490623 4.463422 5.935312 10.035324 1.559848 12 C 3.543481 2.433346 3.607524 10.356059 1.545744 13 C 4.661416 3.415422 4.392587 11.794270 1.534859 14 C 3.023476 5.387402 7.021138 10.088713 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502455 4.282522 4.641603 12.885335 2.569405 17 C 5.495092 3.710593 4.731092 12.199189 2.548880 18 C 1.379798 5.995188 7.735621 6.861012 4.432524 19 C 6.832976 5.202640 5.187327 14.186501 3.859096 20 C 6.827687 4.728597 5.264739 13.556331 3.840253 21 C 6.021353 2.196512 1.319623 12.187682 3.601381 22 C 2.309339 6.495586 7.940820 7.767784 4.814540 23 C 7.381512 5.363376 5.456903 14.468216 4.325069 24 C 2.456619 6.692324 8.566945 5.386747 5.534377 25 C 6.387557 1.319986 1.353158 11.659612 4.129273 26 C 3.740784 7.885798 9.651108 4.826644 6.826371 27 C 2.828665 6.456317 8.513067 4.829998 5.574953 28 C 4.874031 8.728307 10.560895 3.505542 7.917659 29 C 4.211912 7.456966 9.528459 3.508450 6.863812 30 C 5.066707 8.540253 10.508269 2.591494 7.937999 31 C 6.466827 9.667235 11.640372 1.157089 9.257734 32 H 3.324382 4.975821 6.088881 10.928998 2.141265 33 H 2.921906 2.735604 4.161715 9.370488 2.157146 34 H 4.010941 3.305702 3.916771 11.028477 2.189815 35 H 2.789730 5.287380 7.162965 9.298812 2.822641 36 H 4.059116 5.511303 6.980794 11.047448 2.769217 37 H 3.259908 6.392847 7.979892 10.142279 3.499807 38 H 3.770643 1.950290 4.081803 9.653549 1.941776 39 H 5.273539 3.574485 4.984769 11.504375 2.711062 40 H 7.560413 6.030732 5.727855 15.020433 4.719814 41 H 7.576278 5.313139 5.863324 13.978924 4.712511 42 H 6.363935 3.225817 2.147385 12.788578 4.007220 43 H 3.351265 7.356609 8.685031 7.736107 5.834635 44 H 7.100961 2.100451 2.148387 11.829746 4.965674 45 H 4.100873 8.318232 9.928556 5.628260 7.126444 46 H 2.444733 5.690052 7.832413 5.650220 4.780739 47 H 5.840296 9.688304 11.446230 3.484484 8.901469 48 H 4.840816 7.570495 9.703751 3.489457 7.181992 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563011 3.644047 1.393744 3.627392 4.918467 18 C 3.675400 4.422628 5.905071 4.278555 2.219603 19 C 4.432174 4.393483 2.446658 4.862195 5.814056 20 C 4.733289 4.804580 2.435015 4.684624 6.165404 21 C 4.900761 2.535537 3.615907 6.121885 5.427471 22 C 3.916006 4.576061 6.192784 4.752215 2.437116 23 C 5.060805 5.081192 2.790246 5.191193 6.517451 24 C 4.939408 5.530800 7.036635 5.330401 3.584173 25 C 5.646420 3.479898 4.221156 6.572852 6.157395 26 C 6.166613 6.682072 8.333407 6.593464 4.727564 27 C 5.211155 5.747933 7.034575 5.380214 4.114442 28 C 7.354626 7.797356 9.430514 7.667573 5.972633 29 C 6.571052 7.010640 8.300541 6.648655 5.498390 30 C 7.532646 7.944731 9.420318 7.695669 6.299093 31 C 8.911415 9.267267 10.721591 9.006362 7.714854 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579861 34 H 2.758332 1.088596 2.834565 4.233022 3.100831 35 H 2.162071 4.168415 3.552925 1.089489 2.739092 36 H 2.173475 4.245183 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223482 2.416015 2.742486 3.769920 3.755745 39 H 3.750593 3.880418 2.126387 3.626157 4.949021 40 H 5.142541 5.073631 3.421957 5.642333 6.450194 41 H 5.617357 5.715875 3.420722 5.387358 7.026752 42 H 5.086882 2.874596 3.923988 6.397662 5.602760 43 H 4.950645 5.457025 7.195031 5.791830 3.496425 44 H 6.496965 4.463366 5.019271 7.290406 7.000795 45 H 6.353418 6.877710 8.607173 6.892736 4.857004 46 H 4.553371 5.128212 6.179831 4.627176 3.701624 47 H 8.295342 8.709853 10.418289 8.638886 6.870422 48 H 7.031982 7.427533 8.542441 6.982298 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729306 4.310799 6.798868 4.487946 4.987978 22 C 6.646706 7.297451 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798469 1.474481 9.249587 9.165307 25 C 4.861957 4.345266 7.250921 5.529782 5.066682 26 C 9.112478 9.156478 2.509590 10.475899 10.518599 27 C 8.083743 7.567635 2.480818 9.389366 8.941253 28 C 10.302024 10.145719 3.778049 11.659428 11.522391 29 C 9.400995 8.732650 3.759062 10.690207 10.097041 30 C 10.435961 9.960622 4.269543 11.761420 11.335897 31 C 11.783971 11.180487 5.703929 13.095591 12.546962 32 H 2.732621 3.834488 4.309851 3.952149 4.793981 33 H 4.128556 4.489985 3.600778 5.458342 5.742155 34 H 2.888380 4.132010 4.740905 4.163706 5.122265 35 H 4.573336 3.848958 4.086574 5.597080 5.005706 36 H 3.398189 2.998781 5.344250 4.179510 3.846823 37 H 4.559789 4.625172 4.298081 5.519353 5.571657 38 H 4.022771 2.918534 4.926471 5.081356 4.236778 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660741 4.801619 7.060736 4.346287 5.358935 43 H 7.565806 8.337006 2.207955 8.900170 9.581538 44 H 5.748225 4.895789 7.966434 6.310737 5.522879 45 H 9.241550 9.551479 2.739010 10.604797 10.885628 46 H 7.313473 6.601698 2.664370 8.576654 7.966122 47 H 11.237174 11.178206 4.653451 12.602198 12.552808 48 H 9.734387 8.808992 4.626269 10.970983 10.142660 21 22 23 24 25 21 C 0.000000 22 C 6.868482 0.000000 23 C 5.043308 8.835297 0.000000 24 C 7.775674 2.538228 9.791871 0.000000 25 C 2.087989 7.680923 5.595093 7.925384 0.000000 26 C 8.844655 3.029942 11.092068 1.398755 9.069841 27 C 7.889307 3.766731 9.742791 1.398227 7.678786 28 C 9.864748 4.410948 12.192864 2.419303 9.875360 29 C 9.015316 4.948618 10.974854 2.418632 8.610485 30 C 9.945699 5.212616 12.144159 2.795256 9.669882 31 C 11.167846 6.623558 13.418111 4.229660 10.739302 32 H 4.940913 4.218813 4.815521 5.690457 6.035511 33 H 3.203846 3.832658 6.120533 4.605637 3.871771 34 H 2.648081 4.578731 5.108102 5.994952 4.136968 35 H 6.393208 4.854223 5.749665 4.886781 6.519110 36 H 6.153590 5.777894 4.341760 6.391553 6.577657 37 H 7.003250 4.628229 5.943322 5.360813 7.591879 38 H 3.702626 5.675470 5.133694 5.598722 3.171080 39 H 4.708112 7.286802 3.369636 7.427937 4.306944 40 H 4.986900 8.486819 2.159289 9.959136 6.266781 41 H 5.781236 9.433179 2.138943 9.846520 5.544530 42 H 1.080659 6.923236 5.139264 8.155123 3.146952 43 H 7.607679 1.079181 9.805853 2.942461 8.489463 44 H 3.132014 8.509052 6.182852 8.500629 1.080530 45 H 9.029381 2.734901 11.337355 2.159062 9.482228 46 H 7.255530 4.024915 8.833449 2.140989 6.933583 47 H 10.735231 5.073699 13.185208 3.402323 10.807090 48 H 9.313849 5.888656 11.124724 3.401641 8.674943 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717929 3.720104 2.452917 2.454208 1.434405 32 H 6.809182 6.133861 8.073761 7.511000 8.384839 33 H 5.709548 4.866182 6.793945 6.100011 6.965729 34 H 7.037245 6.422700 8.245244 7.725933 8.553212 35 H 6.208898 4.685928 7.148657 5.868562 7.006711 36 H 7.673308 6.362425 8.730114 7.598689 8.701638 37 H 6.500664 5.568122 7.600458 6.816504 7.742307 38 H 6.934352 5.214844 7.774861 6.282969 7.495179 39 H 8.815329 7.018264 9.696783 8.090667 9.378240 40 H 11.126206 10.208090 12.358849 11.536336 12.551061 41 H 11.224214 9.494981 12.156479 10.573958 11.864481 42 H 9.154277 8.433650 10.255808 9.616273 10.469783 43 H 2.921018 4.307789 4.254798 5.307931 5.290336 44 H 9.644595 8.103661 10.338536 8.912629 10.006157 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282772 3.277209 0.000000 34 H 9.915876 2.613037 1.778631 0.000000 35 H 8.253163 3.057151 4.231624 4.726588 0.000000 36 H 9.984711 2.502766 4.713978 4.540446 1.774279 37 H 9.057399 2.480724 4.851980 4.875153 1.772862 38 H 8.660209 4.038193 2.586021 3.467530 3.459954 39 H 10.528910 4.291894 4.529121 4.591820 3.529983 40 H 13.912174 4.480256 6.133127 4.639566 6.470638 41 H 13.013099 5.771307 6.598839 6.124994 5.566017 42 H 11.739089 4.899323 3.588774 2.548361 6.825082 43 H 6.630676 5.153876 4.677157 5.364088 5.908647 44 H 10.977148 6.968153 4.766739 5.188991 7.119656 45 H 4.581281 6.841839 5.931376 7.069460 6.667557 46 H 4.598915 5.560673 4.360308 5.905477 3.838007 47 H 2.670947 8.953426 7.691431 9.091705 8.164405 48 H 2.672876 8.037519 6.577248 8.241517 6.090448 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128710 4.680009 2.435971 0.000000 40 H 4.990796 6.172177 6.056494 4.945695 0.000000 41 H 4.505573 6.271619 4.790545 2.501493 4.290932 42 H 6.420801 7.176783 4.530116 5.371936 4.624078 43 H 6.813191 5.588191 6.670864 8.347797 9.325433 44 H 7.261057 8.340703 3.696199 4.694894 7.081787 45 H 7.979257 6.701792 7.471910 9.321983 11.165774 46 H 5.535840 4.965169 4.288189 5.996084 9.448541 47 H 9.713322 8.509016 8.810378 10.755605 13.263507 48 H 7.846730 7.236217 6.354796 8.060422 11.875658 41 42 43 44 45 41 H 0.000000 42 H 6.240423 0.000000 43 H 10.477865 7.589879 0.000000 44 H 5.812865 4.161989 9.319735 0.000000 45 H 11.661205 9.215300 2.264143 10.139368 0.000000 46 H 8.474625 7.866901 4.773345 7.333180 4.286455 47 H 13.207978 11.078347 4.708012 11.277604 2.455117 48 H 10.516648 10.007031 6.327850 8.855558 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2986738116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 313 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3393 455. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000216 -0.000000933 -0.000000657 2 9 0.000000135 -0.000000857 -0.000000164 3 9 0.000000016 0.000000212 -0.000000057 4 8 -0.000000083 0.000000524 0.000000222 5 7 0.000000062 -0.000000329 0.000000916 6 7 0.000000087 0.000000000 -0.000000480 7 7 -0.000000264 0.000000056 0.000001182 8 7 -0.000000252 -0.000000476 0.000001594 9 7 -0.000000007 0.000001084 0.000000002 10 6 -0.000000043 0.000000030 -0.000000052 11 6 0.000000084 -0.000000154 -0.000000565 12 6 -0.000000019 -0.000000436 0.000000426 13 6 -0.000000024 0.000000032 0.000000013 14 6 0.000000072 0.000000341 -0.000000897 15 6 -0.000000001 -0.000000383 -0.000000522 16 6 0.000000099 -0.000000350 -0.000000258 17 6 -0.000000048 0.000000504 0.000000131 18 6 0.000000169 -0.000000307 -0.000000398 19 6 0.000000078 -0.000000340 -0.000000093 20 6 -0.000000000 0.000000591 0.000000062 21 6 -0.000000108 -0.000000693 0.000001247 22 6 0.000000136 -0.000000813 -0.000000635 23 6 -0.000000121 0.000000128 -0.000000111 24 6 0.000000004 -0.000000016 -0.000000437 25 6 -0.000000021 0.000000044 0.000001590 26 6 0.000000076 -0.000000268 -0.000000464 27 6 0.000000040 0.000000515 -0.000000125 28 6 0.000000126 0.000000095 -0.000000577 29 6 0.000000079 0.000000779 0.000000047 30 6 0.000000003 0.000000553 -0.000000174 31 6 -0.000000485 0.000000651 0.000000139 32 1 0.000000117 -0.000000475 -0.000000669 33 1 0.000000005 -0.000000472 0.000000433 34 1 0.000000092 -0.000000818 0.000000282 35 1 0.000000017 0.000000644 -0.000000776 36 1 0.000000071 0.000000447 -0.000000924 37 1 0.000000141 0.000000213 -0.000001304 38 1 -0.000000122 0.000000403 0.000000555 39 1 -0.000000138 0.000000853 0.000000193 40 1 0.000000086 -0.000000669 -0.000000234 41 1 -0.000000133 0.000000952 0.000000145 42 1 -0.000000007 -0.000001083 0.000001095 43 1 0.000000192 -0.000001095 -0.000000643 44 1 -0.000000272 0.000000320 0.000001899 45 1 0.000000142 -0.000000664 -0.000000576 46 1 -0.000000075 0.000000683 -0.000000104 47 1 0.000000026 -0.000000174 -0.000000421 48 1 -0.000000145 0.000001151 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000046 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 74 76 119 143 DE= 5.46D-12 DEPred=-4.28D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00221 0.00323 0.00332 0.00472 0.00632 Eigenvalues --- 0.00897 0.01046 0.01220 0.01576 0.01740 Eigenvalues --- 0.01860 0.01995 0.02045 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02383 0.02427 0.02541 Eigenvalues --- 0.02643 0.02967 0.03207 0.03972 0.04972 Eigenvalues --- 0.05164 0.05227 0.05493 0.05607 0.05690 Eigenvalues --- 0.05854 0.06121 0.06611 0.06700 0.07513 Eigenvalues --- 0.08357 0.08573 0.08984 0.09446 0.12614 Eigenvalues --- 0.14229 0.15432 0.15807 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16020 0.16026 0.16039 Eigenvalues --- 0.16071 0.16158 0.16208 0.16901 0.17468 Eigenvalues --- 0.18227 0.19697 0.21763 0.22011 0.22221 Eigenvalues --- 0.22887 0.23127 0.23486 0.24144 0.24253 Eigenvalues --- 0.24498 0.24894 0.24969 0.25143 0.25439 Eigenvalues --- 0.25737 0.25998 0.26406 0.27485 0.27654 Eigenvalues --- 0.28836 0.29032 0.29597 0.30859 0.32238 Eigenvalues --- 0.32779 0.32881 0.34506 0.34653 0.34712 Eigenvalues --- 0.34783 0.34898 0.35098 0.35278 0.35458 Eigenvalues --- 0.35532 0.35600 0.35626 0.35672 0.35732 Eigenvalues --- 0.35877 0.35899 0.36042 0.36128 0.36568 Eigenvalues --- 0.37656 0.40867 0.42531 0.42989 0.43058 Eigenvalues --- 0.43523 0.44670 0.45747 0.46528 0.46916 Eigenvalues --- 0.47295 0.47540 0.47980 0.48162 0.48814 Eigenvalues --- 0.49677 0.49955 0.51401 0.52138 0.52560 Eigenvalues --- 0.53812 0.54505 0.56740 0.56891 0.62315 Eigenvalues --- 0.64047 0.67873 1.30748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.68494211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20940214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 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0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 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0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02265 0.00000 0.00000 0.00004 0.00004 -3.02261 D90 0.11990 0.00000 0.00000 0.00004 0.00004 0.11993 D91 0.12564 0.00000 0.00000 0.00004 0.00004 0.12568 D92 -3.01500 0.00000 0.00000 0.00004 0.00004 -3.01496 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13489 D102 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-0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000022 0.000004 NO Predicted change in Energy=-1.050055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759730 2.566662 2 9 0 -3.543447 -1.055026 1.754643 3 9 0 -7.013404 -1.082254 -1.381418 4 8 0 -0.862330 0.244496 -1.287205 5 7 0 -2.099032 2.037830 0.691501 6 7 0 1.536903 -1.035413 0.247046 7 7 0 -1.809556 2.731378 -0.433496 8 7 0 -3.459866 3.749807 0.708009 9 7 0 8.612181 1.017403 -1.643667 10 6 0 -1.548992 -0.227370 -0.153782 11 6 0 -0.892897 -1.582422 0.254260 12 6 0 -1.400889 0.801084 0.990627 13 6 0 -3.031319 -0.457723 -0.478491 14 6 0 -0.803445 -2.536930 -0.940226 15 6 0 0.470512 -1.411104 0.874462 16 6 0 -3.957856 -0.859288 0.478591 17 6 0 -3.517292 -0.278512 -1.772414 18 6 0 2.641099 -0.991997 1.073308 19 6 0 -5.295855 -1.076210 0.211064 20 6 0 -4.853215 -0.484068 -2.093823 21 6 0 -3.086831 2.660096 1.352043 22 6 0 2.395864 -1.350536 2.367406 23 6 0 -5.720538 -0.879299 -1.091555 24 6 0 3.935185 -0.570504 0.506051 25 6 0 -2.652993 3.745245 -0.378256 26 6 0 5.119431 -0.637590 1.247385 27 6 0 3.985970 -0.089429 -0.805828 28 6 0 6.322548 -0.229820 0.699586 29 6 0 5.185204 0.319971 -1.363249 30 6 0 6.361205 0.252927 -0.611910 31 6 0 7.606807 0.675997 -1.183754 32 1 0 -1.543580 -2.021502 1.015010 33 1 0 -0.341153 1.025304 1.121054 34 1 0 -1.805791 0.414214 1.924130 35 1 0 -0.140023 -2.123263 -1.698999 36 1 0 -1.788607 -2.697617 -1.382211 37 1 0 -0.408839 -3.503365 -0.619139 38 1 0 -1.035541 1.201931 -1.363724 39 1 0 -2.814123 0.022713 -2.538474 40 1 0 -5.978576 -1.386731 0.991341 41 1 0 -5.223744 -0.343227 -3.101753 42 1 0 -3.491600 2.291164 2.283641 43 1 0 3.081599 -1.391245 3.199719 44 1 0 -2.680986 4.504539 -1.146523 45 1 0 5.108584 -1.019270 2.261980 46 1 0 3.068380 -0.041406 -1.378767 47 1 0 7.236026 -0.285993 1.280196 48 1 0 5.216764 0.693565 -2.380268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629858 4.257931 6.293239 0.000000 5 N 5.098612 3.575243 6.179237 2.942915 0.000000 6 N 2.557510 5.299357 8.704128 3.122245 4.781462 7 N 5.972395 4.704380 6.520919 2.794752 1.352932 8 N 7.172558 4.918216 6.351548 4.797424 2.187009 9 N 9.349652 12.790729 15.768204 9.512666 11.010193 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691016 2.935885 6.377609 2.405900 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909609 14 C 3.909408 4.118976 6.393303 2.803604 5.026878 15 C 1.748577 4.124727 7.823435 3.031548 4.304784 16 C 5.218952 1.355860 3.584093 3.730771 3.448746 17 C 6.256453 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222282 9.962091 4.401699 5.638658 19 C 6.514863 2.335384 2.342223 4.862634 4.488624 20 C 7.391053 4.105140 2.351971 4.136254 4.658704 21 C 5.970944 3.764667 6.074123 4.212975 1.341372 22 C 1.717605 5.978145 10.132127 5.149383 5.873140 23 C 7.476084 3.587680 1.340415 4.990329 4.980386 24 C 3.983940 7.597609 11.121872 5.186149 6.576440 25 C 7.105447 5.327736 6.582118 4.035828 2.089622 26 C 4.709789 8.687751 12.422320 6.556195 7.718360 27 C 4.970125 8.011273 11.059080 4.883569 6.617739 28 C 6.082374 9.956503 13.524232 7.469591 8.721542 29 C 6.287468 9.370230 12.278950 6.048484 7.761000 30 C 6.764312 10.267105 13.463099 7.255037 8.744162 31 C 8.194885 11.660136 14.726884 8.480754 9.978701 32 H 2.772963 2.341068 6.045166 3.301370 4.109910 33 H 3.318787 3.870904 7.431226 2.584763 2.073611 34 H 3.408546 2.281850 6.347070 3.351357 2.059488 35 H 4.370567 4.965084 6.959018 2.509499 5.183329 36 H 4.781772 3.951888 5.468812 3.085943 5.178909 37 H 3.809020 4.631951 7.075530 3.833853 5.939644 38 H 5.231702 4.594307 6.399427 0.975981 2.460424 39 H 6.470617 4.486010 4.493739 2.329025 3.873601 40 H 6.910530 2.573424 2.606446 5.833408 5.183473 41 H 8.348627 5.187932 2.590097 4.760245 5.460955 42 H 5.864587 3.388143 6.100468 4.883938 2.130337 43 H 2.453820 6.789147 11.090148 6.193764 6.699899 44 H 8.045471 6.330037 7.073704 4.634141 3.130760 45 H 4.441693 8.666967 12.657840 7.060145 7.985111 46 H 4.893056 7.386605 10.135371 3.942158 5.942337 47 H 6.784520 10.817280 14.517730 8.512129 9.637947 48 H 7.108816 9.843595 12.398720 6.192886 8.047588 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630843 12.598838 0.000000 10 C 3.215019 2.983341 4.495782 10.344982 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543481 2.433346 3.607523 10.356055 1.545745 13 C 4.661414 3.415421 4.392579 11.794267 1.534859 14 C 3.023475 5.387403 7.021133 10.088713 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502455 4.282520 4.641593 12.885332 2.569405 17 C 5.495089 3.710594 4.731084 12.199184 2.548880 18 C 1.379798 5.995191 7.735627 6.861011 4.432524 19 C 6.832975 5.202640 5.187317 14.186497 3.859096 20 C 6.827684 4.728599 5.264731 13.556325 3.840253 21 C 6.021355 2.196512 1.319623 12.187682 3.601377 22 C 2.309339 6.495586 7.940823 7.767782 4.814539 23 C 7.381510 5.363377 5.456895 14.468212 4.325070 24 C 2.456619 6.692326 8.566951 5.386746 5.534376 25 C 6.387560 1.319986 1.353158 11.659611 4.129271 26 C 3.740782 7.885821 9.651140 4.826643 6.826377 27 C 2.828667 6.456292 8.513043 4.829998 5.574944 28 C 4.874030 8.728326 10.560924 3.505541 7.917663 29 C 4.211913 7.456943 9.528437 3.508449 6.863803 30 C 5.066707 8.540251 10.508272 2.591493 7.937997 31 C 6.466827 9.667232 11.640375 1.157089 9.257731 32 H 3.324383 4.975820 6.088876 10.928998 2.141265 33 H 2.921906 2.735603 4.161718 9.370482 2.157146 34 H 4.010939 3.305702 3.916771 11.028470 2.189816 35 H 2.789729 5.287379 7.162960 9.298813 2.822640 36 H 4.059115 5.511305 6.980788 11.047448 2.769218 37 H 3.259905 6.392848 7.979887 10.142278 3.499807 38 H 3.770644 1.950290 4.081801 9.653546 1.941776 39 H 5.273536 3.574487 4.984764 11.504370 2.711061 40 H 7.560412 6.030731 5.727845 15.020431 4.719814 41 H 7.576274 5.313141 5.863317 13.978918 4.712511 42 H 6.363935 3.225817 2.147385 12.788578 4.007215 43 H 3.351265 7.356607 8.685033 7.736105 5.834633 44 H 7.100963 2.100451 2.148387 11.829745 4.965672 45 H 4.100869 8.318271 9.928608 5.628260 7.126454 46 H 2.444737 5.690003 7.832364 5.650220 4.780721 47 H 5.840294 9.688335 11.446274 3.484483 8.901476 48 H 4.840818 7.570454 9.703710 3.489457 7.181979 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091456 1.391306 3.844195 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422628 5.905070 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733286 4.804582 2.435015 4.684620 6.165402 21 C 4.900758 2.535537 3.615900 6.121881 5.427470 22 C 3.916007 4.576060 6.192784 4.752215 2.437116 23 C 5.060803 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530800 7.036634 5.330400 3.584173 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166611 6.682087 8.333410 6.593451 4.727562 27 C 5.211157 5.747914 7.034567 5.380225 4.114443 28 C 7.354624 7.797368 9.430516 7.667563 5.972633 29 C 6.571053 7.010622 8.300534 6.648665 5.498390 30 C 7.532646 7.944728 9.420315 7.695668 6.299093 31 C 8.911414 9.267263 10.721588 9.006362 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834569 4.233023 3.100829 35 H 2.162070 4.168414 3.552922 1.089489 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223483 2.416014 2.742484 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626155 4.949020 40 H 5.142540 5.073634 3.421957 5.642331 6.450193 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086876 2.874594 3.923979 6.397655 5.602758 43 H 4.950645 5.457022 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353413 6.877737 8.607180 6.892714 4.857001 46 H 4.553374 5.128175 6.179817 4.627200 3.701625 47 H 8.295339 8.709873 10.418294 8.638871 6.870420 48 H 7.031985 7.427505 8.542429 6.982316 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749504 1.389334 8.151899 2.420551 0.000000 21 C 3.729298 4.310794 6.798872 4.487939 4.987973 22 C 6.646707 7.297449 1.365057 7.992973 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798466 1.474481 9.249586 9.165304 25 C 4.861953 4.345263 7.250925 5.529778 5.066680 26 C 9.112482 9.156479 2.509589 10.475902 10.518599 27 C 8.083736 7.567627 2.480818 9.389360 8.941245 28 C 10.302027 10.145718 3.778048 11.659430 11.522389 29 C 9.400988 8.732642 3.759061 10.690200 10.097033 30 C 10.435959 9.960617 4.269542 11.761418 11.335892 31 C 11.783969 11.180482 5.703928 13.095588 12.546957 32 H 2.732620 3.834486 4.309851 3.952148 4.793978 33 H 4.128558 4.489984 3.600779 5.458344 5.742156 34 H 2.888385 4.132014 4.740903 4.163712 5.122270 35 H 4.573333 3.848953 4.086573 5.597076 5.005700 36 H 3.398188 2.998779 5.344249 4.179507 3.846819 37 H 4.559789 4.625170 4.298077 5.519352 5.571654 38 H 4.022769 2.918532 4.926472 5.081354 4.236777 39 H 3.344956 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660730 4.801612 7.060740 4.346276 5.358928 43 H 7.565807 8.337004 2.207954 8.900171 9.581536 44 H 5.748220 4.895786 7.966438 6.310732 5.522876 45 H 9.241559 9.551481 2.739009 10.604803 10.885629 46 H 7.313460 6.601685 2.664369 8.576643 7.966111 47 H 11.237181 11.178208 4.653450 12.602203 12.552808 48 H 9.734376 8.808982 4.626268 10.970974 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868485 0.000000 23 C 5.043303 8.835297 0.000000 24 C 7.775679 2.538228 9.791869 0.000000 25 C 2.087990 7.680925 5.595091 7.925388 0.000000 26 C 8.844683 3.029943 11.092069 1.398755 9.069869 27 C 7.889284 3.766728 9.742784 1.398227 7.678761 28 C 9.864772 4.410949 12.192864 2.419302 9.875384 29 C 9.015296 4.948616 10.974848 2.418631 8.610462 30 C 9.945701 5.212614 12.144156 2.795255 9.669884 31 C 11.167847 6.623557 13.418107 4.229659 10.739302 32 H 4.940908 4.218815 4.815519 5.690457 6.035508 33 H 3.203849 3.832659 6.120535 4.605637 3.871772 34 H 2.648081 4.578728 5.108109 5.994950 4.136968 35 H 6.393204 4.854223 5.749660 4.886780 6.519108 36 H 6.153586 5.777893 4.341756 6.391551 6.577656 37 H 7.003246 4.628228 5.943320 5.360809 7.591878 38 H 3.702624 5.675471 5.133692 5.598723 3.171079 39 H 4.708108 7.286800 3.369636 7.427934 4.306942 40 H 4.986893 8.486821 2.159289 9.959136 6.266776 41 H 5.781232 9.433176 2.138943 9.846516 5.544529 42 H 1.080659 6.923238 5.139256 8.155127 3.146953 43 H 7.607680 1.079181 9.805852 2.942460 8.489463 44 H 3.132015 8.509055 6.182848 8.500634 1.080530 45 H 9.029427 2.734904 11.337358 2.159061 9.482275 46 H 7.255485 4.024911 8.833439 2.140989 6.933531 47 H 10.735268 5.073701 13.185211 3.402323 10.807129 48 H 9.313812 5.888653 11.124714 3.401640 8.674899 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133864 8.073759 7.511002 8.384839 33 H 5.709567 4.866158 6.793959 6.099990 6.965726 34 H 7.037257 6.422680 8.245252 7.725915 8.553207 35 H 6.208885 4.685942 7.148647 5.868574 7.006711 36 H 7.673296 6.362436 8.730105 7.598699 8.701638 37 H 6.500643 5.568138 7.600441 6.816518 7.742305 38 H 6.934364 5.214828 7.774872 6.282955 7.495178 39 H 8.815329 7.018256 9.696781 8.090659 9.378236 40 H 11.126210 10.208085 12.358852 11.536331 12.551060 41 H 11.224211 9.494973 12.156475 10.573950 11.864475 42 H 9.154304 8.433629 10.255832 9.616254 10.469785 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644625 8.103636 10.338563 8.912605 10.006159 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282766 3.277210 0.000000 34 H 9.915870 2.613038 1.778631 0.000000 35 H 8.253164 3.057151 4.231622 4.726588 0.000000 36 H 9.984711 2.502765 4.713979 4.540449 1.774279 37 H 9.057397 2.480726 4.851979 4.875153 1.772862 38 H 8.660206 4.038193 2.586019 3.467530 3.459954 39 H 10.528905 4.291893 4.529119 4.591823 3.529979 40 H 13.912172 4.480255 6.133130 4.639572 6.470635 41 H 13.013092 5.771304 6.598839 6.124999 5.566010 42 H 11.739090 4.899315 3.588778 2.548360 6.825075 43 H 6.630674 5.153878 4.677156 5.364084 5.908648 44 H 10.977149 6.968151 4.766739 5.188991 7.119654 45 H 4.581281 6.841834 5.931410 7.069484 6.667535 46 H 4.598915 5.560676 4.360262 5.905443 3.838036 47 H 2.670946 8.953424 7.691454 9.091722 8.164389 48 H 2.672875 8.037522 6.577214 8.241490 6.090469 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128710 4.680007 2.435970 0.000000 40 H 4.990793 6.172177 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790543 2.501493 4.290932 42 H 6.420793 7.176776 4.530113 5.371931 4.624067 43 H 6.813192 5.588191 6.670863 8.347795 9.325434 44 H 7.261056 8.340702 3.696198 4.694892 7.081781 45 H 7.979237 6.701756 7.471930 9.321984 11.165782 46 H 5.535863 4.965203 4.288156 5.996072 9.448530 47 H 9.713307 8.508990 8.810395 10.755605 13.263513 48 H 7.846748 7.236243 6.354771 8.060411 11.875649 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477863 7.589880 0.000000 44 H 5.812863 4.161989 9.319735 0.000000 45 H 11.661204 9.215346 2.264153 10.139416 0.000000 46 H 8.474615 7.866858 4.773339 7.333127 4.286454 47 H 13.207976 11.078384 4.708016 11.277645 2.455118 48 H 10.516639 10.006996 6.327845 8.855512 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991248412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3399 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000001034 -0.000000767 2 9 0.000000102 -0.000000825 -0.000000308 3 9 -0.000000108 0.000000184 -0.000000113 4 8 -0.000000005 0.000000294 -0.000000053 5 7 -0.000000417 -0.000000530 0.000001191 6 7 -0.000000016 -0.000000124 -0.000000393 7 7 0.000000324 0.000000290 0.000000960 8 7 0.000000189 -0.000000455 0.000001754 9 7 -0.000000189 0.000000999 0.000000071 10 6 0.000000081 -0.000000143 0.000000272 11 6 0.000000085 -0.000000124 -0.000000438 12 6 0.000000089 -0.000000616 0.000000293 13 6 0.000000075 0.000000084 -0.000000100 14 6 0.000000103 0.000000267 -0.000000960 15 6 0.000000308 -0.000000161 -0.000000498 16 6 -0.000000039 -0.000000450 0.000000286 17 6 -0.000000207 0.000000549 -0.000000134 18 6 -0.000000132 -0.000000269 -0.000000601 19 6 -0.000000090 -0.000000327 -0.000000301 20 6 -0.000000259 0.000000547 0.000000110 21 6 -0.000000132 -0.000000499 0.000001004 22 6 0.000000201 -0.000000843 -0.000000440 23 6 0.000000342 0.000000229 0.000000057 24 6 0.000000135 -0.000000016 -0.000000251 25 6 -0.000000777 -0.000000100 0.000001759 26 6 0.000000252 -0.000000207 -0.000000396 27 6 -0.000000121 0.000000505 -0.000000373 28 6 -0.000000125 -0.000000069 -0.000000108 29 6 -0.000000090 0.000000744 -0.000000133 30 6 0.000000032 0.000000558 -0.000000208 31 6 0.000000005 0.000000864 -0.000000092 32 1 0.000000173 -0.000000463 -0.000000678 33 1 0.000000030 -0.000000414 0.000000482 34 1 -0.000000017 -0.000000873 0.000000291 35 1 0.000000018 0.000000655 -0.000000788 36 1 0.000000043 0.000000453 -0.000000934 37 1 0.000000099 0.000000242 -0.000001302 38 1 -0.000000119 0.000000664 0.000000542 39 1 -0.000000046 0.000000854 0.000000151 40 1 0.000000171 -0.000000664 -0.000000223 41 1 -0.000000105 0.000000961 0.000000136 42 1 0.000000004 -0.000000962 0.000001020 43 1 0.000000241 -0.000001109 -0.000000619 44 1 -0.000000231 0.000000279 0.000001918 45 1 0.000000143 -0.000000599 -0.000000593 46 1 -0.000000039 0.000000653 -0.000000140 47 1 0.000000070 -0.000000146 -0.000000353 48 1 -0.000000176 0.000001146 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000537 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 0.000000081 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 74 76 119 144 DE= -3.73D-11 DEPred=-1.05D-11 R= 3.55D+00 Trust test= 3.55D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00292 0.00316 0.00337 0.00460 0.00609 Eigenvalues --- 0.00881 0.01038 0.01221 0.01578 0.01718 Eigenvalues --- 0.01859 0.01997 0.02045 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02304 Eigenvalues --- 0.02308 0.02317 0.02380 0.02404 0.02541 Eigenvalues --- 0.02633 0.02968 0.03177 0.03971 0.04966 Eigenvalues --- 0.05153 0.05222 0.05493 0.05606 0.05691 Eigenvalues --- 0.05855 0.06116 0.06607 0.06735 0.07459 Eigenvalues --- 0.08243 0.08534 0.08945 0.09446 0.12626 Eigenvalues --- 0.14234 0.15438 0.15702 0.15987 0.16000 Eigenvalues --- 0.16003 0.16004 0.16020 0.16027 0.16038 Eigenvalues --- 0.16067 0.16146 0.16208 0.16891 0.17458 Eigenvalues --- 0.18189 0.19716 0.21815 0.22022 0.22224 Eigenvalues --- 0.22872 0.23132 0.23467 0.24130 0.24267 Eigenvalues --- 0.24473 0.24893 0.24961 0.25138 0.25443 Eigenvalues --- 0.25730 0.25999 0.26404 0.27435 0.27617 Eigenvalues --- 0.28842 0.29074 0.29608 0.30831 0.32229 Eigenvalues --- 0.32787 0.32867 0.34499 0.34647 0.34708 Eigenvalues --- 0.34787 0.34899 0.35100 0.35289 0.35462 Eigenvalues --- 0.35535 0.35597 0.35625 0.35672 0.35731 Eigenvalues --- 0.35881 0.35899 0.36042 0.36130 0.36567 Eigenvalues --- 0.37724 0.40866 0.42525 0.42944 0.43051 Eigenvalues --- 0.43543 0.44694 0.45747 0.46525 0.46930 Eigenvalues --- 0.47303 0.47494 0.47988 0.48162 0.48849 Eigenvalues --- 0.49677 0.49975 0.51464 0.52212 0.52551 Eigenvalues --- 0.53788 0.54730 0.56740 0.57168 0.62516 Eigenvalues --- 0.63958 0.67869 1.30682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.30410260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.91978338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12439 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09094 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12450 D3 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00000 0.00000 3.13125 D5 -2.79978 0.00000 0.00000 0.00001 0.00001 -2.79977 D6 -0.71854 -0.00000 0.00000 0.00001 0.00001 -0.71852 D7 1.40387 -0.00000 0.00000 0.00001 0.00001 1.40388 D8 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 -0.00000 0.00000 -0.00001 -0.00001 0.00171 D10 -0.99010 -0.00000 0.00000 0.00000 0.00000 -0.99010 D11 1.09651 0.00000 0.00000 0.00000 0.00000 1.09651 D12 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D13 2.11075 0.00000 0.00000 0.00001 0.00001 2.11076 D14 -2.08582 0.00000 0.00000 0.00001 0.00001 -2.08581 D15 -0.02340 0.00000 0.00000 0.00001 0.00001 -0.02339 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11066 -0.00000 0.00000 -0.00001 -0.00001 -3.11067 D19 0.03582 0.00000 0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 -0.00000 0.00000 -0.00000 -0.00000 -3.12295 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00001 0.00001 0.00340 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00703 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26637 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00001 -0.00001 -0.90889 D41 -3.01060 0.00000 0.00000 -0.00001 -0.00001 -3.01060 D42 -3.05642 0.00000 0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 -0.00000 0.00000 -0.00001 -0.00001 1.14112 D44 -0.96059 -0.00000 0.00000 -0.00001 -0.00001 -0.96059 D45 -0.94714 0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 -0.00000 -0.00000 -3.03278 D47 1.14870 0.00000 0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 -0.00001 -0.00001 0.06541 D50 1.14233 -0.00000 0.00000 -0.00000 -0.00000 1.14232 D51 -1.99211 -0.00000 0.00000 -0.00001 -0.00001 -1.99212 D52 -0.97507 0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17368 0.00000 0.00000 -0.00001 -0.00001 2.17368 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01871 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94782 -0.00000 0.00000 -0.00001 -0.00001 1.94781 D64 -1.22014 -0.00000 0.00000 -0.00000 -0.00000 -1.22015 D65 -2.15827 -0.00000 0.00000 -0.00001 -0.00001 -2.15828 D66 0.95695 -0.00000 0.00000 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0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13288 -0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02261 -0.00000 0.00000 -0.00005 -0.00005 -3.02267 D90 0.11993 -0.00000 0.00000 -0.00005 -0.00005 0.11988 D91 0.12568 -0.00000 0.00000 -0.00006 -0.00006 0.12562 D92 -3.01496 -0.00000 0.00000 -0.00006 -0.00006 -3.01502 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D104 -3.12728 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13033 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.038085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759738 2.566652 2 9 0 -3.543442 -1.055050 1.754637 3 9 0 -7.013412 -1.082236 -1.381410 4 8 0 -0.862335 0.244498 -1.287208 5 7 0 -2.099033 2.037822 0.691509 6 7 0 1.536904 -1.035416 0.247039 7 7 0 -1.809554 2.731377 -0.433484 8 7 0 -3.459852 3.749811 0.708033 9 7 0 8.612186 1.017398 -1.643664 10 6 0 -1.548994 -0.227374 -0.153786 11 6 0 -0.892896 -1.582427 0.254248 12 6 0 -1.400892 0.801074 0.990629 13 6 0 -3.031322 -0.457725 -0.478493 14 6 0 -0.803443 -2.536927 -0.940245 15 6 0 0.470512 -1.411109 0.874452 16 6 0 -3.957855 -0.859298 0.478589 17 6 0 -3.517299 -0.278499 -1.772412 18 6 0 2.641098 -0.991998 1.073303 19 6 0 -5.295856 -1.076213 0.211065 20 6 0 -4.853225 -0.484048 -2.093818 21 6 0 -3.086825 2.660092 1.352058 22 6 0 2.395861 -1.350539 2.367401 23 6 0 -5.720544 -0.879287 -1.091550 24 6 0 3.935185 -0.570503 0.506049 25 6 0 -2.652987 3.745247 -0.378238 26 6 0 5.119419 -0.637525 1.247408 27 6 0 3.985983 -0.089490 -0.805852 28 6 0 6.322537 -0.229757 0.699611 29 6 0 5.185219 0.319906 -1.363272 30 6 0 6.361208 0.252925 -0.611910 31 6 0 7.606811 0.675993 -1.183752 32 1 0 -1.543577 -2.021514 1.014995 33 1 0 -0.341156 1.025293 1.121061 34 1 0 -1.805799 0.414198 1.924127 35 1 0 -0.140020 -2.123254 -1.699014 36 1 0 -1.788604 -2.697609 -1.382232 37 1 0 -0.408838 -3.503365 -0.619165 38 1 0 -1.035539 1.201936 -1.363718 39 1 0 -2.814132 0.022733 -2.538472 40 1 0 -5.978574 -1.386741 0.991343 41 1 0 -5.223758 -0.343195 -3.101745 42 1 0 -3.491594 2.291161 2.283656 43 1 0 3.081594 -1.391252 3.199714 44 1 0 -2.680977 4.504545 -1.146500 45 1 0 5.108563 -1.019152 2.262024 46 1 0 3.068402 -0.041514 -1.378810 47 1 0 7.236005 -0.285881 1.280241 48 1 0 5.216789 0.693451 -2.380310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415978 0.000000 3 F 8.726753 4.677203 0.000000 4 O 4.629856 4.257932 6.293239 0.000000 5 N 5.098604 3.575251 6.179230 2.942916 0.000000 6 N 2.557509 5.299354 8.704134 3.122250 4.781463 7 N 5.972385 4.704389 6.520916 2.794751 1.352932 8 N 7.172548 4.918237 6.351554 4.797426 2.187009 9 N 9.349653 12.790730 15.768213 9.512674 11.010200 10 C 3.871282 2.881830 5.665485 1.406702 2.479552 11 C 2.836171 3.091066 6.355021 2.390539 3.840855 12 C 3.691008 2.935886 6.377602 2.405902 1.451351 13 C 5.018805 2.367685 4.130656 2.419017 2.909609 14 C 3.909411 4.118973 6.393314 2.803601 5.026878 15 C 1.748576 4.124722 7.823439 3.031550 4.304783 16 C 5.218945 1.355860 3.584093 3.730771 3.448748 17 C 6.256452 3.611619 3.608557 2.749143 3.667115 18 C 2.536731 6.222276 9.962094 4.401702 5.638653 19 C 6.514858 2.335384 2.342224 4.862635 4.488622 20 C 7.391052 4.105141 2.351970 4.136255 4.658697 21 C 5.970936 3.764685 6.074122 4.212977 1.341372 22 C 1.717605 5.978136 10.132127 5.149384 5.873132 23 C 7.476081 3.587680 1.340416 4.990328 4.980379 24 C 3.983940 7.597605 11.121877 5.186154 6.576438 25 C 7.105437 5.327750 6.582117 4.035827 2.089622 26 C 4.709789 8.687737 12.422321 6.556190 7.718326 27 C 4.970127 8.011283 11.059092 4.883589 6.617777 28 C 6.082374 9.956491 13.524234 7.469588 8.721514 29 C 6.287470 9.370239 12.278963 6.048502 7.761036 30 C 6.764314 10.267104 13.463107 7.255045 8.744166 31 C 8.194887 11.660137 14.726893 8.480762 9.978707 32 H 2.772960 2.341064 6.045171 3.301370 4.109913 33 H 3.318776 3.870902 7.431221 2.584769 2.073611 34 H 3.408542 2.281846 6.347057 3.351358 2.059488 35 H 4.370569 4.965083 6.959031 2.509497 5.183328 36 H 4.781775 3.951886 5.468825 3.085936 5.178907 37 H 3.809028 4.631945 7.075541 3.833852 5.939645 38 H 5.231694 4.594312 6.399432 0.975981 2.460423 39 H 6.470617 4.486010 4.493740 2.329024 3.873594 40 H 6.910522 2.573424 2.606447 5.833408 5.183472 41 H 8.348628 5.187932 2.590096 4.760245 5.460945 42 H 5.864582 3.388168 6.100469 4.883944 2.130338 43 H 2.453820 6.789137 11.090146 6.193765 6.699891 44 H 8.045461 6.330051 7.073705 4.634140 3.130760 45 H 4.441692 8.666943 12.657838 7.060133 7.985051 46 H 4.893060 7.386625 10.135388 3.942193 5.942411 47 H 6.784519 10.817262 14.517729 8.512121 9.637901 48 H 7.108819 9.843611 12.398737 6.192913 8.047649 6 7 8 9 10 6 N 0.000000 7 N 5.084351 0.000000 8 N 6.933865 2.250279 0.000000 9 N 7.605814 10.630847 12.598836 0.000000 10 C 3.215021 2.983342 4.495788 10.344988 0.000000 11 C 2.490623 4.463422 5.935313 10.035324 1.559848 12 C 3.543483 2.433346 3.607524 10.356062 1.545744 13 C 4.661418 3.415423 4.392590 11.794273 1.534859 14 C 3.023475 5.387401 7.021139 10.088711 2.551156 15 C 1.293053 4.906077 6.489265 8.861456 2.556738 16 C 5.502456 4.282525 4.641609 12.885336 2.569404 17 C 5.495096 3.710590 4.731088 12.199194 2.548880 18 C 1.379797 5.995183 7.735616 6.861012 4.432524 19 C 6.832977 5.202643 5.187331 14.186503 3.859096 20 C 6.827691 4.728594 5.264734 13.556336 3.840253 21 C 6.021355 2.196512 1.319623 12.187684 3.601382 22 C 2.309339 6.495576 7.940809 7.767784 4.814537 23 C 7.381514 5.363375 5.456902 14.468220 4.325069 24 C 2.456619 6.692320 8.566941 5.386747 5.534378 25 C 6.387558 1.319986 1.353158 11.659613 4.129273 26 C 3.740784 7.885783 9.651090 4.826644 6.826368 27 C 2.828664 6.456330 8.513081 4.829998 5.574960 28 C 4.874032 8.728294 10.560879 3.505542 7.917657 29 C 4.211912 7.456979 9.528474 3.508449 6.863818 30 C 5.066707 8.540252 10.508268 2.591493 7.938001 31 C 6.466827 9.667235 11.640372 1.157089 9.257736 32 H 3.324382 4.975822 6.088886 10.928997 2.141265 33 H 2.921908 2.735604 4.161713 9.370491 2.157147 34 H 4.010944 3.305702 3.916771 11.028481 2.189814 35 H 2.789729 5.287377 7.162964 9.298810 2.822641 36 H 4.059115 5.511302 6.980795 11.047446 2.769216 37 H 3.259907 6.392846 7.979893 10.142277 3.499807 38 H 3.770642 1.950288 4.081803 9.653549 1.941777 39 H 5.273544 3.574479 4.984762 11.504381 2.711062 40 H 7.560413 6.030735 5.727861 15.020434 4.719813 41 H 7.576284 5.313134 5.863315 13.978932 4.712511 42 H 6.363939 3.225818 2.147384 12.788581 4.007223 43 H 3.351265 7.356598 8.685017 7.736107 5.834631 44 H 7.100961 2.100451 2.148386 11.829746 4.965675 45 H 4.100874 8.318207 9.928526 5.628260 7.126437 46 H 2.444732 5.690081 7.832443 5.650219 4.780751 47 H 5.840296 9.688283 11.446205 3.484484 8.901464 48 H 4.840815 7.570519 9.703777 3.489457 7.182002 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524823 2.530059 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873273 2.486675 0.000000 16 C 3.157091 3.091453 1.391306 3.844197 4.480139 17 C 3.563015 3.644044 1.393744 3.627398 4.918469 18 C 3.675400 4.422626 5.905071 4.278556 2.219603 19 C 4.432175 4.393481 2.446658 4.862199 5.814056 20 C 4.733292 4.804577 2.435015 4.684631 6.165407 21 C 4.900763 2.535537 3.615907 6.121886 5.427470 22 C 3.916006 4.576054 6.192782 4.752219 2.437116 23 C 5.060807 5.081189 2.790245 5.191199 6.517452 24 C 4.939408 5.530800 7.036637 5.330402 3.584173 25 C 5.646420 3.479898 4.221157 6.572851 6.157393 26 C 6.166615 6.682063 8.333405 6.593470 4.727564 27 C 5.211154 5.747945 7.034581 5.380205 4.114442 28 C 7.354626 7.797349 9.430513 7.667578 5.972634 29 C 6.571052 7.010651 8.300548 6.648648 5.498389 30 C 7.532647 7.944734 9.420321 7.695668 6.299093 31 C 8.911415 9.267270 10.721594 9.006360 7.714854 32 H 1.093124 2.826297 2.624753 2.153233 2.109242 33 H 2.802853 1.091021 3.463367 4.141510 2.579860 34 H 2.758332 1.088596 2.834562 4.233023 3.100831 35 H 2.162070 4.168414 3.552926 1.089488 2.739092 36 H 2.173475 4.245183 2.716279 1.091656 3.442574 37 H 2.164986 4.701468 4.021583 1.092157 2.716925 38 H 3.223482 2.416014 2.742489 3.769919 3.755742 39 H 3.750596 3.880414 2.126387 3.626163 4.949024 40 H 5.142541 5.073629 3.421957 5.642335 6.450192 41 H 5.617361 5.715871 3.420722 5.387367 7.026755 42 H 5.086886 2.874598 3.923990 6.397666 5.602762 43 H 4.950645 5.457017 7.195028 5.791834 3.496425 44 H 6.496965 4.463366 5.019273 7.290405 7.000792 45 H 6.353420 6.877693 8.607169 6.892748 4.857005 46 H 4.553369 5.128234 6.179841 4.627160 3.701623 47 H 8.295343 8.709841 10.418286 8.638894 6.870422 48 H 7.031981 7.427551 8.542449 6.982286 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821512 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151904 2.420551 0.000000 21 C 3.729309 4.310794 6.798865 4.487947 4.987971 22 C 6.646701 7.297451 1.365057 7.992969 8.555847 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898369 7.798472 1.474482 9.249588 9.165311 25 C 4.861961 4.345261 7.250916 5.529785 5.066676 26 C 9.112474 9.156480 2.509590 10.475897 10.518601 27 C 8.083747 7.567642 2.480819 9.389371 8.941260 28 C 10.302021 10.145721 3.778049 11.659426 11.522393 29 C 9.400999 8.732658 3.759062 10.690212 10.097049 30 C 10.435962 9.960627 4.269543 11.761422 11.335903 31 C 11.783973 11.180493 5.703929 13.095594 12.546968 32 H 2.732621 3.834491 4.309850 3.952151 4.793985 33 H 4.128555 4.489983 3.600775 5.458340 5.742153 34 H 2.888377 4.132006 4.740904 4.163702 5.122259 35 H 4.573337 3.848964 4.086575 5.597084 5.005714 36 H 3.398190 2.998787 5.344251 4.179514 3.846830 37 H 4.559789 4.625177 4.298084 5.519356 5.571664 38 H 4.022774 2.918536 4.926466 5.081359 4.236781 39 H 3.344957 1.082604 6.620735 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832449 2.164096 8.927929 3.393704 1.083075 42 H 3.660745 4.801615 7.060736 4.346287 5.358928 43 H 7.565801 8.337005 2.207955 8.900166 9.581537 44 H 5.748230 4.895785 7.966429 6.310740 5.522874 45 H 9.241543 9.551478 2.739010 10.604792 10.885628 46 H 7.313481 6.601708 2.664370 8.576662 7.966131 47 H 11.237169 11.178207 4.653450 12.602195 12.552809 48 H 9.734394 8.809002 4.626269 10.970991 10.142670 21 22 23 24 25 21 C 0.000000 22 C 6.868474 0.000000 23 C 5.043303 8.835296 0.000000 24 C 7.775673 2.538229 9.791872 0.000000 25 C 2.087989 7.680913 5.595091 7.925381 0.000000 26 C 8.844641 3.029941 11.092068 1.398755 9.069824 27 C 7.889322 3.766732 9.742796 1.398227 7.678801 28 C 9.864735 4.410948 12.192864 2.419302 9.875345 29 C 9.015331 4.948619 10.974861 2.418632 8.610501 30 C 9.945700 5.212616 12.144163 2.795256 9.669882 31 C 11.167848 6.623559 13.418115 4.229660 10.739303 32 H 4.940917 4.218813 4.815523 5.690456 6.035513 33 H 3.203846 3.832649 6.120530 4.605637 3.871771 34 H 2.648081 4.578726 5.108096 5.994954 4.136968 35 H 6.393208 4.854226 5.749671 4.886781 6.519107 36 H 6.153591 5.777897 4.341767 6.391553 6.577656 37 H 7.003252 4.628236 5.943328 5.360813 7.591878 38 H 3.702625 5.675463 5.133697 5.598719 3.171079 39 H 4.708104 7.286803 3.369637 7.427942 4.306935 40 H 4.986902 8.486814 2.159289 9.959135 6.266784 41 H 5.781226 9.433180 2.138943 9.846526 5.544521 42 H 1.080659 6.923230 5.139259 8.155124 3.146952 43 H 7.607668 1.079181 9.805850 2.942461 8.489451 44 H 3.132014 8.509042 6.182851 8.500625 1.080530 45 H 9.029355 2.734899 11.337353 2.159062 9.482200 46 H 7.255559 4.024917 8.833457 2.140989 6.933614 47 H 10.735210 5.073698 13.185207 3.402323 10.807067 48 H 9.313874 5.888658 11.124732 3.401640 8.674971 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454207 1.434405 32 H 6.809182 6.133860 8.073760 7.510999 8.384839 33 H 5.709537 4.866197 6.793936 6.100025 6.965732 34 H 7.037237 6.422712 8.245238 7.725944 8.553215 35 H 6.208904 4.685919 7.148662 5.868554 7.006710 36 H 7.673313 6.362418 8.730118 7.598682 8.701637 37 H 6.500674 5.568110 7.600466 6.816493 7.742305 38 H 6.934342 5.214852 7.774853 6.282977 7.495179 39 H 8.815331 7.018272 9.696786 8.090675 9.378246 40 H 11.126201 10.208094 12.358845 11.536340 12.551062 41 H 11.224218 9.494989 12.156483 10.573967 11.864488 42 H 9.154264 8.433666 10.255798 9.616289 10.469786 43 H 2.921016 4.307791 4.254797 5.307933 5.290337 44 H 9.644577 8.103676 10.338520 8.912644 10.006157 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282775 3.277209 0.000000 34 H 9.915880 2.613039 1.778632 0.000000 35 H 8.253161 3.057151 4.231622 4.726588 0.000000 36 H 9.984709 2.502767 4.713978 4.540446 1.774279 37 H 9.057396 2.480724 4.851980 4.875154 1.772862 38 H 8.660209 4.038194 2.586020 3.467529 3.459952 39 H 10.528916 4.291897 4.529119 4.591816 3.529990 40 H 13.912175 4.480256 6.133125 4.639561 6.470641 41 H 13.013106 5.771311 6.598837 6.124988 5.566027 42 H 11.739092 4.899330 3.588775 2.548364 6.825084 43 H 6.630677 5.153876 4.677147 5.364082 5.908651 44 H 10.977148 6.968155 4.766738 5.188992 7.119653 45 H 4.581281 6.841840 5.931356 7.069445 6.667569 46 H 4.598915 5.560671 4.360335 5.905498 3.837987 47 H 2.670948 8.953426 7.691416 9.091695 8.164413 48 H 2.672875 8.037517 6.577269 8.241535 6.090434 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804890 0.000000 39 H 3.128715 4.680015 2.435972 0.000000 40 H 4.990800 6.172179 6.056497 4.945695 0.000000 41 H 4.505582 6.271628 4.790547 2.501494 4.290933 42 H 6.420805 7.176788 4.530116 5.371930 4.624080 43 H 6.813195 5.588200 6.670856 8.347797 9.325426 44 H 7.261055 8.340702 3.696198 4.694886 7.081792 45 H 7.979269 6.701811 7.471895 9.321983 11.165767 46 H 5.535826 4.965146 4.288208 5.996095 9.448548 47 H 9.713329 8.509029 8.810366 10.755607 13.263502 48 H 7.846718 7.236199 6.354810 8.060433 11.875664 41 42 43 44 45 41 H 0.000000 42 H 6.240414 0.000000 43 H 10.477866 7.589870 0.000000 44 H 5.812856 4.161988 9.319722 0.000000 45 H 11.661208 9.215277 2.264139 10.139338 0.000000 46 H 8.474635 7.866930 4.773348 7.333211 4.286455 47 H 13.207981 11.078329 4.708010 11.277579 2.455116 48 H 10.516659 10.007057 6.327852 8.855587 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748970 0.0629331 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988002186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3449 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3381 2962. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000000990 -0.000000468 2 9 0.000000133 -0.000000872 -0.000000127 3 9 0.000000247 0.000000235 0.000000015 4 8 -0.000000081 0.000000531 0.000000453 5 7 0.000000449 -0.000000478 0.000000663 6 7 0.000000267 0.000000144 -0.000000707 7 7 -0.000000711 -0.000000212 0.000001101 8 7 -0.000000799 -0.000000681 0.000001299 9 7 0.000000150 0.000001082 -0.000000082 10 6 -0.000000046 0.000000241 -0.000000498 11 6 0.000000033 -0.000000326 -0.000000546 12 6 -0.000000092 -0.000000334 0.000000676 13 6 0.000000021 0.000000014 0.000000220 14 6 0.000000069 0.000000405 -0.000000838 15 6 -0.000000242 -0.000000449 -0.000000510 16 6 -0.000000071 -0.000000336 -0.000000542 17 6 0.000000003 0.000000461 0.000000228 18 6 0.000000319 -0.000000387 -0.000000352 19 6 0.000000463 -0.000000333 0.000000168 20 6 0.000000196 0.000000638 0.000000047 21 6 -0.000000074 -0.000000363 0.000001573 22 6 0.000000072 -0.000000717 -0.000000775 23 6 -0.000000659 0.000000062 -0.000000325 24 6 -0.000000142 0.000000000 -0.000000476 25 6 0.000000539 0.000000488 0.000001848 26 6 -0.000000151 -0.000000341 -0.000000298 27 6 0.000000085 0.000000426 0.000000002 28 6 0.000000427 0.000000073 -0.000000413 29 6 -0.000000218 0.000000833 -0.000000169 30 6 -0.000000090 0.000000483 -0.000000144 31 6 -0.000000416 0.000000756 0.000000157 32 1 0.000000092 -0.000000422 -0.000000760 33 1 -0.000000036 -0.000000497 0.000000430 34 1 0.000000178 -0.000000781 0.000000250 35 1 0.000000023 0.000000620 -0.000000803 36 1 0.000000101 0.000000464 -0.000000898 37 1 0.000000151 0.000000219 -0.000001278 38 1 -0.000000205 0.000000269 0.000000574 39 1 -0.000000200 0.000000834 0.000000176 40 1 -0.000000011 -0.000000672 -0.000000263 41 1 -0.000000156 0.000000941 0.000000118 42 1 0.000000079 -0.000001228 0.000001091 43 1 0.000000129 -0.000001124 -0.000000652 44 1 -0.000000247 0.000000272 0.000001858 45 1 0.000000163 -0.000000643 -0.000000663 46 1 -0.000000052 0.000000719 -0.000000058 47 1 0.000000055 -0.000000201 -0.000000453 48 1 -0.000000114 0.000001175 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000105 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 74 76 119 145 DE= -2.73D-12 DEPred=-3.04D-11 R= 8.98D-02 Trust test= 8.98D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00322 0.00330 0.00484 0.00634 Eigenvalues --- 0.00911 0.01052 0.01220 0.01577 0.01747 Eigenvalues --- 0.01860 0.01994 0.02045 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02383 0.02437 0.02541 Eigenvalues --- 0.02651 0.02968 0.03221 0.03972 0.04973 Eigenvalues --- 0.05171 0.05231 0.05494 0.05608 0.05690 Eigenvalues --- 0.05854 0.06127 0.06611 0.06713 0.07504 Eigenvalues --- 0.08374 0.08579 0.09038 0.09448 0.12614 Eigenvalues --- 0.14229 0.15430 0.15854 0.15987 0.16002 Eigenvalues --- 0.16003 0.16005 0.16020 0.16026 0.16039 Eigenvalues --- 0.16086 0.16164 0.16212 0.16907 0.17470 Eigenvalues --- 0.18249 0.19711 0.21811 0.22017 0.22221 Eigenvalues --- 0.22891 0.23125 0.23497 0.24150 0.24247 Eigenvalues --- 0.24503 0.24894 0.24973 0.25147 0.25456 Eigenvalues --- 0.25741 0.26002 0.26409 0.27482 0.27667 Eigenvalues --- 0.28837 0.29059 0.29596 0.30880 0.32245 Eigenvalues --- 0.32799 0.32885 0.34505 0.34652 0.34711 Eigenvalues --- 0.34784 0.34904 0.35098 0.35268 0.35461 Eigenvalues --- 0.35533 0.35600 0.35625 0.35671 0.35733 Eigenvalues --- 0.35878 0.35905 0.36040 0.36129 0.36596 Eigenvalues --- 0.37664 0.40881 0.42527 0.43008 0.43064 Eigenvalues --- 0.43542 0.44679 0.45724 0.46532 0.46922 Eigenvalues --- 0.47298 0.47555 0.47993 0.48166 0.48835 Eigenvalues --- 0.49680 0.49988 0.51404 0.52122 0.52557 Eigenvalues --- 0.53854 0.54532 0.56741 0.57064 0.62333 Eigenvalues --- 0.64047 0.67901 1.30795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.62710275D-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: 0.48939 0.51061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12439 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 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2.10714 A73 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 -0.00000 0.00000 -0.00000 2.09107 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 0.00000 0.00000 -0.00000 0.00000 2.09716 A84 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D2 3.12450 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13125 0.00000 -0.00000 0.00000 -0.00000 3.13124 D5 -2.79977 -0.00000 -0.00001 -0.00000 -0.00001 -2.79978 D6 -0.71852 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3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 -0.00000 0.00000 -3.13489 D102 0.01526 0.00000 0.00000 -0.00000 0.00000 0.01526 D103 0.00575 -0.00000 0.00000 -0.00000 0.00000 0.00575 D104 -3.12728 0.00000 0.00000 -0.00000 0.00000 -3.12728 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 0.00000 -0.00000 -0.00428 D107 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13033 -0.00000 -0.00000 0.00000 -0.00000 3.13033 D112 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.196508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759737 2.566657 2 9 0 -3.543446 -1.055032 1.754640 3 9 0 -7.013407 -1.082248 -1.381417 4 8 0 -0.862332 0.244498 -1.287206 5 7 0 -2.099033 2.037827 0.691505 6 7 0 1.536904 -1.035412 0.247043 7 7 0 -1.809557 2.731379 -0.433490 8 7 0 -3.459862 3.749808 0.708022 9 7 0 8.612184 1.017399 -1.643667 10 6 0 -1.548993 -0.227371 -0.153784 11 6 0 -0.892896 -1.582423 0.254255 12 6 0 -1.400890 0.801081 0.990628 13 6 0 -3.031320 -0.457723 -0.478492 14 6 0 -0.803445 -2.536928 -0.940234 15 6 0 0.470512 -1.411105 0.874458 16 6 0 -3.957856 -0.859290 0.478590 17 6 0 -3.517294 -0.278508 -1.772414 18 6 0 2.641099 -0.991998 1.073306 19 6 0 -5.295856 -1.076210 0.211064 20 6 0 -4.853218 -0.484062 -2.093823 21 6 0 -3.086829 2.660094 1.352052 22 6 0 2.395864 -1.350541 2.367403 23 6 0 -5.720540 -0.879294 -1.091555 24 6 0 3.935185 -0.570504 0.506050 25 6 0 -2.652993 3.745246 -0.378246 26 6 0 5.119426 -0.637560 1.247396 27 6 0 3.985976 -0.089457 -0.805839 28 6 0 6.322543 -0.229791 0.699597 29 6 0 5.185211 0.319941 -1.363260 30 6 0 6.361207 0.252926 -0.611910 31 6 0 7.606809 0.675995 -1.183754 32 1 0 -1.543579 -2.021506 1.015004 33 1 0 -0.341154 1.025301 1.121057 34 1 0 -1.805794 0.414207 1.924129 35 1 0 -0.140021 -2.123259 -1.699005 36 1 0 -1.788606 -2.697613 -1.382219 37 1 0 -0.408840 -3.503364 -0.619149 38 1 0 -1.035541 1.201934 -1.363722 39 1 0 -2.814126 0.022719 -2.538474 40 1 0 -5.978576 -1.386732 0.991341 41 1 0 -5.223748 -0.343217 -3.101752 42 1 0 -3.491596 2.291162 2.283650 43 1 0 3.081598 -1.391254 3.199715 44 1 0 -2.680986 4.504542 -1.146512 45 1 0 5.108575 -1.019215 2.262000 46 1 0 3.068390 -0.041455 -1.378787 47 1 0 7.236017 -0.285942 1.280216 48 1 0 5.216775 0.693513 -2.380288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415988 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629858 4.257932 6.293239 0.000000 5 N 5.098612 3.575243 6.179235 2.942916 0.000000 6 N 2.557510 5.299357 8.704130 3.122246 4.781462 7 N 5.972395 4.704380 6.520917 2.794752 1.352932 8 N 7.172557 4.918220 6.351551 4.797426 2.187009 9 N 9.349652 12.790731 15.768207 9.512670 11.010198 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691015 2.935884 6.377607 2.405901 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909609 14 C 3.909407 4.118976 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823437 3.031549 4.304784 16 C 5.218951 1.355860 3.584093 3.730771 3.448745 17 C 6.256453 3.611619 3.608557 2.749143 3.667120 18 C 2.536731 6.222281 9.962092 4.401700 5.638657 19 C 6.514863 2.335384 2.342223 4.862635 4.488622 20 C 7.391053 4.105141 2.351971 4.136254 4.658703 21 C 5.970944 3.764670 6.074124 4.212977 1.341372 22 C 1.717605 5.978144 10.132127 5.149384 5.873140 23 C 7.476084 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597609 11.121874 5.186151 6.576440 25 C 7.105447 5.327738 6.582117 4.035829 2.089622 26 C 4.709789 8.687746 12.422320 6.556192 7.718345 27 C 4.970126 8.011279 11.059084 4.883578 6.617757 28 C 6.082374 9.956499 13.524232 7.469589 8.721531 29 C 6.287469 9.370235 12.278955 6.048492 7.761018 30 C 6.764313 10.267106 13.463102 7.255040 8.744165 31 C 8.194886 11.660137 14.726887 8.480757 9.978705 32 H 2.772961 2.341068 6.045167 3.301370 4.109910 33 H 3.318787 3.870903 7.431224 2.584765 2.073611 34 H 3.408547 2.281847 6.347066 3.351357 2.059488 35 H 4.370566 4.965085 6.959022 2.509499 5.183329 36 H 4.781772 3.951888 5.468816 3.085940 5.178908 37 H 3.809021 4.631950 7.075533 3.833853 5.939644 38 H 5.231701 4.594308 6.399428 0.975981 2.460425 39 H 6.470617 4.486010 4.493740 2.329025 3.873601 40 H 6.910529 2.573424 2.606446 5.833408 5.183471 41 H 8.348627 5.187932 2.590097 4.760245 5.460953 42 H 5.864587 3.388149 6.100472 4.883941 2.130337 43 H 2.453820 6.789145 11.090148 6.193766 6.699899 44 H 8.045471 6.330038 7.073703 4.634141 3.130760 45 H 4.441693 8.666958 12.657839 7.060139 7.985084 46 H 4.893058 7.386615 10.135378 3.942174 5.942372 47 H 6.784519 10.817273 14.517729 8.512125 9.637927 48 H 7.108818 9.843603 12.398727 6.192898 8.047617 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630848 12.598841 0.000000 10 C 3.215020 2.983342 4.495785 10.344985 0.000000 11 C 2.490622 4.463423 5.935310 10.035324 1.559848 12 C 3.543481 2.433346 3.607524 10.356059 1.545744 13 C 4.661415 3.415421 4.392583 11.794270 1.534859 14 C 3.023476 5.387403 7.021136 10.088712 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502456 4.282520 4.641597 12.885334 2.569405 17 C 5.495091 3.710593 4.731088 12.199188 2.548880 18 C 1.379798 5.995190 7.735624 6.861011 4.432524 19 C 6.832976 5.202639 5.187320 14.186500 3.859096 20 C 6.827686 4.728597 5.264734 13.556329 3.840253 21 C 6.021355 2.196512 1.319623 12.187685 3.601379 22 C 2.309339 6.495586 7.940821 7.767783 4.814539 23 C 7.381511 5.363375 5.456898 14.468215 4.325069 24 C 2.456619 6.692326 8.566949 5.386746 5.534377 25 C 6.387560 1.319986 1.353158 11.659616 4.129272 26 C 3.740783 7.885806 9.651120 4.826644 6.826373 27 C 2.828666 6.456312 8.513063 4.829998 5.574951 28 C 4.874031 8.728314 10.560906 3.505542 7.917660 29 C 4.211913 7.456962 9.528457 3.508449 6.863810 30 C 5.066707 8.540255 10.508273 2.591493 7.937999 31 C 6.466827 9.667236 11.640376 1.157089 9.257733 32 H 3.324382 4.975820 6.088879 10.928998 2.141265 33 H 2.921907 2.735604 4.161716 9.370486 2.157146 34 H 4.010940 3.305702 3.916771 11.028475 2.189815 35 H 2.789729 5.287380 7.162963 9.298811 2.822641 36 H 4.059116 5.511304 6.980791 11.047447 2.769217 37 H 3.259907 6.392848 7.979889 10.142278 3.499807 38 H 3.770644 1.950290 4.081803 9.653549 1.941776 39 H 5.273538 3.574486 4.984767 11.504374 2.711061 40 H 7.560413 6.030730 5.727848 15.020433 4.719814 41 H 7.576277 5.313140 5.863320 13.978923 4.712511 42 H 6.363936 3.225817 2.147385 12.788580 4.007218 43 H 3.351265 7.356608 8.685031 7.736106 5.834634 44 H 7.100963 2.100451 2.148387 11.829751 4.965673 45 H 4.100872 8.318244 9.928572 5.628260 7.126446 46 H 2.444734 5.690041 7.832402 5.650219 4.780735 47 H 5.840295 9.688314 11.446245 3.484483 8.901471 48 H 4.840817 7.570487 9.703743 3.489457 7.181989 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563011 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422628 5.905071 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733288 4.804581 2.435015 4.684623 6.165404 21 C 4.900760 2.535537 3.615903 6.121883 5.427471 22 C 3.916006 4.576060 6.192784 4.752215 2.437116 23 C 5.060804 5.081193 2.790246 5.191192 6.517450 24 C 4.939408 5.530801 7.036635 5.330401 3.584173 25 C 5.646420 3.479898 4.221153 6.572851 6.157395 26 C 6.166613 6.682076 8.333408 6.593460 4.727563 27 C 5.211156 5.747928 7.034573 5.380216 4.114443 28 C 7.354625 7.797360 9.430514 7.667570 5.972633 29 C 6.571053 7.010636 8.300540 6.648658 5.498390 30 C 7.532646 7.944731 9.420317 7.695668 6.299093 31 C 8.911415 9.267267 10.721591 9.006361 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716923 38 H 3.223482 2.416015 2.742485 3.769920 3.755745 39 H 3.750592 3.880418 2.126387 3.626156 4.949021 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617356 5.715876 3.420722 5.387356 7.026751 42 H 5.086879 2.874596 3.923984 6.397659 5.602759 43 H 4.950645 5.457023 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019269 7.290405 7.000795 45 H 6.353416 6.877717 8.607175 6.892730 4.857003 46 H 4.553372 5.128202 6.179828 4.627182 3.701624 47 H 8.295341 8.709859 10.418290 8.638882 6.870421 48 H 7.031983 7.427526 8.542438 6.982303 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729301 4.310797 6.798870 4.487942 4.987975 22 C 6.646706 7.297450 1.365057 7.992972 8.555846 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798468 1.474481 9.249587 9.165306 25 C 4.861953 4.345264 7.250924 5.529778 5.066680 26 C 9.112479 9.156479 2.509590 10.475900 10.518599 27 C 8.083741 7.567633 2.480818 9.389365 8.941251 28 C 10.302025 10.145719 3.778049 11.659429 11.522390 29 C 9.400993 8.732648 3.759062 10.690205 10.097039 30 C 10.435961 9.960621 4.269542 11.761420 11.335896 31 C 11.783971 11.180486 5.703928 13.095591 12.546961 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128557 4.489984 3.600778 5.458343 5.742155 34 H 2.888382 4.132012 4.740903 4.163709 5.122267 35 H 4.573336 3.848957 4.086574 5.597080 5.005704 36 H 3.398189 2.998780 5.344250 4.179509 3.846821 37 H 4.559789 4.625171 4.298080 5.519353 5.571656 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927924 3.393704 1.083075 42 H 3.660736 4.801617 7.060738 4.346281 5.358932 43 H 7.565806 8.337005 2.207955 8.900170 9.581537 44 H 5.748221 4.895787 7.966437 6.310732 5.522876 45 H 9.241553 9.551479 2.739010 10.604799 10.885628 46 H 7.313470 6.601695 2.664370 8.576651 7.966119 47 H 11.237176 11.178207 4.653451 12.602200 12.552808 48 H 9.734384 8.808990 4.626269 10.970981 10.142658 21 22 23 24 25 21 C 0.000000 22 C 6.868483 0.000000 23 C 5.043304 8.835297 0.000000 24 C 7.775677 2.538228 9.791870 0.000000 25 C 2.087989 7.680924 5.595090 7.925388 0.000000 26 C 8.844665 3.029942 11.092069 1.398755 9.069851 27 C 7.889303 3.766730 9.742789 1.398227 7.678783 28 C 9.864756 4.410949 12.192864 2.419303 9.875369 29 C 9.015314 4.948618 10.974853 2.418631 8.610483 30 C 9.945702 5.212615 12.144159 2.795256 9.669886 31 C 11.167849 6.623558 13.418110 4.229660 10.739306 32 H 4.940911 4.218814 4.815520 5.690457 6.035509 33 H 3.203848 3.832658 6.120533 4.605638 3.871772 34 H 2.648081 4.578728 5.108105 5.994951 4.136968 35 H 6.393207 4.854223 5.749664 4.886781 6.519110 36 H 6.153588 5.777894 4.341759 6.391552 6.577656 37 H 7.003248 4.628229 5.943322 5.360811 7.591879 38 H 3.702626 5.675470 5.133693 5.598723 3.171080 39 H 4.708111 7.286801 3.369636 7.427936 4.306943 40 H 4.986895 8.486820 2.159289 9.959137 6.266776 41 H 5.781234 9.433178 2.138943 9.846519 5.544528 42 H 1.080659 6.923236 5.139260 8.155125 3.146952 43 H 7.607679 1.079181 9.805852 2.942460 8.489463 44 H 3.132014 8.509053 6.182847 8.500633 1.080530 45 H 9.029395 2.734902 11.337356 2.159061 9.482243 46 H 7.255520 4.024914 8.833446 2.140989 6.933572 47 H 10.735243 5.073700 13.185209 3.402323 10.807104 48 H 9.313841 5.888656 11.124721 3.401640 8.674935 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809181 6.133862 8.073760 7.511001 8.384839 33 H 5.709553 4.866176 6.793949 6.100006 6.965729 34 H 7.037247 6.422694 8.245245 7.725928 8.553210 35 H 6.208894 4.685932 7.148654 5.868565 7.006711 36 H 7.673304 6.362428 8.730111 7.598692 8.701638 37 H 6.500657 5.568126 7.600453 6.816507 7.742306 38 H 6.934356 5.214841 7.774865 6.282967 7.495180 39 H 8.815329 7.018262 9.696782 8.090665 9.378239 40 H 11.126207 10.208089 12.358850 11.536335 12.551061 41 H 11.224213 9.494979 12.156478 10.573956 11.864479 42 H 9.154285 8.433646 10.255816 9.616270 10.469785 43 H 2.921019 4.307788 4.254799 5.307930 5.290335 44 H 9.644606 8.103658 10.338547 8.912627 10.006162 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282771 3.277210 0.000000 34 H 9.915874 2.613037 1.778631 0.000000 35 H 8.253163 3.057151 4.231623 4.726588 0.000000 36 H 9.984710 2.502766 4.713979 4.540447 1.774279 37 H 9.057397 2.480725 4.851980 4.875153 1.772862 38 H 8.660209 4.038193 2.586020 3.467530 3.459954 39 H 10.528909 4.291893 4.529120 4.591822 3.529981 40 H 13.912174 4.480256 6.133128 4.639568 6.470638 41 H 13.013097 5.771306 6.598839 6.124996 5.566015 42 H 11.739091 4.899320 3.588776 2.548361 6.825079 43 H 6.630675 5.153877 4.677156 5.364085 5.908648 44 H 10.977153 6.968152 4.766739 5.188991 7.119656 45 H 4.581281 6.841837 5.931386 7.069466 6.667551 46 H 4.598915 5.560674 4.360296 5.905468 3.838014 47 H 2.670947 8.953426 7.691437 9.091709 8.164400 48 H 2.672875 8.037520 6.577239 8.241510 6.090454 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128709 4.680008 2.435971 0.000000 40 H 4.990796 6.172178 6.056493 4.945695 0.000000 41 H 4.505571 6.271618 4.790544 2.501493 4.290932 42 H 6.420798 7.176780 4.530115 5.371935 4.624072 43 H 6.813192 5.588192 6.670863 8.347796 9.325433 44 H 7.261056 8.340703 3.696199 4.694893 7.081781 45 H 7.979251 6.701782 7.471916 9.321983 11.165776 46 H 5.535846 4.965178 4.288181 5.996081 9.448538 47 H 9.713317 8.509009 8.810383 10.755605 13.263509 48 H 7.846734 7.236224 6.354790 8.060419 11.875656 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477864 7.589878 0.000000 44 H 5.812862 4.161989 9.319736 0.000000 45 H 11.661205 9.215314 2.264146 10.139383 0.000000 46 H 8.474622 7.866891 4.773344 7.333169 4.286455 47 H 13.207977 11.078359 4.708013 11.277619 2.455117 48 H 10.516646 10.007024 6.327848 8.855551 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988552278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1448 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2542 2081. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000000951 -0.000000708 2 9 0.000000116 -0.000000860 -0.000000259 3 9 -0.000000054 0.000000209 -0.000000079 4 8 -0.000000095 0.000000484 0.000000172 5 7 -0.000000102 -0.000000251 0.000000822 6 7 -0.000000039 -0.000000078 -0.000000426 7 7 -0.000000251 0.000000001 0.000001346 8 7 -0.000000292 -0.000000284 0.000001721 9 7 -0.000000040 0.000001065 0.000000015 10 6 -0.000000031 -0.000000014 0.000000083 11 6 0.000000098 -0.000000151 -0.000000506 12 6 -0.000000030 -0.000000380 0.000000407 13 6 -0.000000028 0.000000012 -0.000000036 14 6 0.000000074 0.000000320 -0.000000911 15 6 0.000000138 -0.000000317 -0.000000561 16 6 0.000000129 -0.000000370 -0.000000122 17 6 -0.000000043 0.000000523 0.000000136 18 6 0.000000086 -0.000000282 -0.000000491 19 6 0.000000049 -0.000000346 -0.000000144 20 6 -0.000000062 0.000000601 0.000000055 21 6 0.000000111 -0.000000933 0.000001222 22 6 0.000000156 -0.000000816 -0.000000540 23 6 0.000000015 0.000000151 -0.000000035 24 6 0.000000050 -0.000000015 -0.000000366 25 6 0.000000002 -0.000000061 0.000001454 26 6 0.000000179 -0.000000201 -0.000000418 27 6 0.000000004 0.000000485 -0.000000251 28 6 0.000000046 0.000000139 -0.000000519 29 6 0.000000133 0.000000716 0.000000016 30 6 0.000000042 0.000000554 -0.000000186 31 6 -0.000000467 0.000000674 0.000000127 32 1 0.000000146 -0.000000464 -0.000000696 33 1 -0.000000048 -0.000000473 0.000000448 34 1 0.000000083 -0.000000827 0.000000248 35 1 0.000000015 0.000000640 -0.000000779 36 1 0.000000069 0.000000448 -0.000000928 37 1 0.000000130 0.000000220 -0.000001309 38 1 -0.000000106 0.000000458 0.000000541 39 1 -0.000000134 0.000000857 0.000000180 40 1 0.000000103 -0.000000677 -0.000000234 41 1 -0.000000134 0.000000970 0.000000135 42 1 -0.000000028 -0.000001032 0.000001085 43 1 0.000000218 -0.000001096 -0.000000623 44 1 -0.000000283 0.000000360 0.000001888 45 1 0.000000122 -0.000000599 -0.000000557 46 1 -0.000000069 0.000000617 -0.000000129 47 1 0.000000003 -0.000000118 -0.000000383 48 1 -0.000000160 0.000001087 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000085 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 74 76 119 146 DE= 6.73D-11 DEPred=-3.20D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00287 0.00320 0.00349 0.00441 0.00599 Eigenvalues --- 0.00856 0.01029 0.01220 0.01578 0.01694 Eigenvalues --- 0.01858 0.02001 0.02047 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02204 0.02216 0.02236 Eigenvalues --- 0.02237 0.02239 0.02266 0.02273 0.02303 Eigenvalues --- 0.02308 0.02316 0.02367 0.02394 0.02541 Eigenvalues --- 0.02624 0.02967 0.03162 0.03972 0.04958 Eigenvalues --- 0.05110 0.05217 0.05494 0.05607 0.05691 Eigenvalues --- 0.05855 0.06121 0.06600 0.06777 0.07445 Eigenvalues --- 0.08265 0.08609 0.09126 0.09451 0.12630 Eigenvalues --- 0.14228 0.15440 0.15710 0.15987 0.16000 Eigenvalues --- 0.16003 0.16005 0.16024 0.16026 0.16039 Eigenvalues --- 0.16066 0.16146 0.16211 0.16876 0.17480 Eigenvalues --- 0.18177 0.19717 0.21862 0.22066 0.22222 Eigenvalues --- 0.22880 0.23128 0.23515 0.24141 0.24282 Eigenvalues --- 0.24458 0.24891 0.24980 0.25169 0.25473 Eigenvalues --- 0.25728 0.25997 0.26396 0.27454 0.27596 Eigenvalues --- 0.28847 0.29083 0.29611 0.30873 0.32280 Eigenvalues --- 0.32829 0.32869 0.34506 0.34652 0.34707 Eigenvalues --- 0.34786 0.34911 0.35103 0.35311 0.35462 Eigenvalues --- 0.35534 0.35602 0.35631 0.35677 0.35733 Eigenvalues --- 0.35882 0.35909 0.36043 0.36151 0.36655 Eigenvalues --- 0.37730 0.40981 0.42568 0.42960 0.43079 Eigenvalues --- 0.43546 0.44710 0.45789 0.46532 0.46910 Eigenvalues --- 0.47269 0.47544 0.48009 0.48160 0.48770 Eigenvalues --- 0.49684 0.49973 0.51410 0.52172 0.52575 Eigenvalues --- 0.53841 0.54682 0.56739 0.57418 0.62472 Eigenvalues --- 0.64003 0.67887 1.30825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.63488243D-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: 0.48898 0.51102 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 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000010 0.000004 NO Predicted change in Energy=-2.094652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759738 2.566655 2 9 0 -3.543445 -1.055043 1.754638 3 9 0 -7.013408 -1.082243 -1.381417 4 8 0 -0.862332 0.244499 -1.287205 5 7 0 -2.099033 2.037825 0.691508 6 7 0 1.536904 -1.035413 0.247042 7 7 0 -1.809554 2.731379 -0.433485 8 7 0 -3.459860 3.749809 0.708026 9 7 0 8.612184 1.017397 -1.643669 10 6 0 -1.548993 -0.227371 -0.153784 11 6 0 -0.892896 -1.582424 0.254253 12 6 0 -1.400892 0.801078 0.990631 13 6 0 -3.031320 -0.457724 -0.478493 14 6 0 -0.803444 -2.536927 -0.940237 15 6 0 0.470512 -1.411107 0.874456 16 6 0 -3.957856 -0.859295 0.478588 17 6 0 -3.517295 -0.278502 -1.772413 18 6 0 2.641098 -0.991998 1.073305 19 6 0 -5.295856 -1.076213 0.211062 20 6 0 -4.853219 -0.484054 -2.093822 21 6 0 -3.086829 2.660093 1.352054 22 6 0 2.395863 -1.350541 2.367402 23 6 0 -5.720541 -0.879291 -1.091555 24 6 0 3.935185 -0.570503 0.506049 25 6 0 -2.652989 3.745248 -0.378240 26 6 0 5.119423 -0.637541 1.247401 27 6 0 3.985980 -0.089475 -0.805846 28 6 0 6.322540 -0.229773 0.699603 29 6 0 5.185214 0.319922 -1.363268 30 6 0 6.361207 0.252924 -0.611912 31 6 0 7.606809 0.675993 -1.183756 32 1 0 -1.543578 -2.021508 1.015001 33 1 0 -0.341156 1.025297 1.121062 34 1 0 -1.805798 0.414203 1.924130 35 1 0 -0.140021 -2.123257 -1.699007 36 1 0 -1.788606 -2.697611 -1.382223 37 1 0 -0.408839 -3.503364 -0.619154 38 1 0 -1.035539 1.201936 -1.363718 39 1 0 -2.814127 0.022729 -2.538472 40 1 0 -5.978576 -1.386740 0.991338 41 1 0 -5.223750 -0.343204 -3.101750 42 1 0 -3.491599 2.291159 2.283652 43 1 0 3.081597 -1.391255 3.199714 44 1 0 -2.680979 4.504545 -1.146504 45 1 0 5.108569 -1.019180 2.262012 46 1 0 3.068396 -0.041487 -1.378799 47 1 0 7.236011 -0.285910 1.280227 48 1 0 5.216781 0.693479 -2.380301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629857 4.257932 6.293239 0.000000 5 N 5.098610 3.575249 6.179233 2.942916 0.000000 6 N 2.557510 5.299356 8.704131 3.122247 4.781462 7 N 5.972390 4.704386 6.520919 2.794752 1.352932 8 N 7.172555 4.918230 6.351551 4.797425 2.187009 9 N 9.349652 12.790731 15.768208 9.512670 11.010200 10 C 3.871285 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091066 6.355019 2.390539 3.840854 12 C 3.691013 2.935886 6.377605 2.405901 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909609 14 C 3.909408 4.118972 6.393309 2.803603 5.026878 15 C 1.748576 4.124725 7.823438 3.031548 4.304784 16 C 5.218950 1.355860 3.584093 3.730771 3.448748 17 C 6.256453 3.611619 3.608557 2.749143 3.667117 18 C 2.536731 6.222280 9.962093 4.401699 5.638656 19 C 6.514862 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105141 2.351971 4.136254 4.658700 21 C 5.970942 3.764679 6.074122 4.212976 1.341372 22 C 1.717605 5.978142 10.132128 5.149383 5.873137 23 C 7.476084 3.587680 1.340416 4.990328 4.980382 24 C 3.983940 7.597608 11.121875 5.186151 6.576440 25 C 7.105443 5.327746 6.582119 4.035828 2.089622 26 C 4.709789 8.687743 12.422320 6.556190 7.718336 27 C 4.970127 8.011282 11.059087 4.883582 6.617768 28 C 6.082374 9.956497 13.524232 7.469587 8.721523 29 C 6.287469 9.370238 12.278957 6.048495 7.761028 30 C 6.764313 10.267106 13.463103 7.255041 8.744166 31 C 8.194886 11.660138 14.726888 8.480758 9.978707 32 H 2.772961 2.341064 6.045170 3.301370 4.109911 33 H 3.318782 3.870902 7.431223 2.584767 2.073611 34 H 3.408547 2.281848 6.347062 3.351358 2.059488 35 H 4.370567 4.965082 6.959025 2.509499 5.183329 36 H 4.781773 3.951884 5.468819 3.085940 5.178908 37 H 3.809023 4.631945 7.075535 3.833853 5.939644 38 H 5.231698 4.594310 6.399430 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329025 3.873596 40 H 6.910528 2.573424 2.606447 5.833408 5.183473 41 H 8.348629 5.187932 2.590097 4.760245 5.460949 42 H 5.864587 3.388158 6.100468 4.883941 2.130337 43 H 2.453820 6.789144 11.090148 6.193765 6.699897 44 H 8.045467 6.330046 7.073706 4.634140 3.130760 45 H 4.441693 8.666952 12.657839 7.060134 7.985067 46 H 4.893059 7.386620 10.135381 3.942182 5.942393 47 H 6.784519 10.817269 14.517729 8.512121 9.637914 48 H 7.108818 9.843607 12.398729 6.192904 8.047634 6 7 8 9 10 6 N 0.000000 7 N 5.084351 0.000000 8 N 6.933866 2.250279 0.000000 9 N 7.605814 10.630847 12.598840 0.000000 10 C 3.215020 2.983342 4.495786 10.344986 0.000000 11 C 2.490623 4.463422 5.935311 10.035324 1.559848 12 C 3.543482 2.433346 3.607524 10.356062 1.545744 13 C 4.661416 3.415423 4.392585 11.794270 1.534859 14 C 3.023475 5.387402 7.021137 10.088711 2.551157 15 C 1.293053 4.906078 6.489266 8.861456 2.556738 16 C 5.502455 4.282524 4.641603 12.885335 2.569405 17 C 5.495092 3.710592 4.731085 12.199188 2.548880 18 C 1.379798 5.995186 7.735622 6.861011 4.432524 19 C 6.832976 5.202643 5.187325 14.186500 3.859096 20 C 6.827687 4.728596 5.264732 13.556330 3.840253 21 C 6.021356 2.196512 1.319623 12.187687 3.601380 22 C 2.309339 6.495581 7.940818 7.767783 4.814538 23 C 7.381512 5.363377 5.456899 14.468216 4.325069 24 C 2.456619 6.692322 8.566946 5.386746 5.534377 25 C 6.387558 1.319986 1.353158 11.659614 4.129272 26 C 3.740784 7.885793 9.651106 4.826643 6.826370 27 C 2.828665 6.456321 8.513074 4.829998 5.574955 28 C 4.874031 8.728303 10.560894 3.505542 7.917658 29 C 4.211912 7.456971 9.528467 3.508449 6.863814 30 C 5.066707 8.540253 10.508272 2.591493 7.938000 31 C 6.466827 9.667235 11.640376 1.157089 9.257734 32 H 3.324382 4.975821 6.088881 10.928997 2.141265 33 H 2.921908 2.735603 4.161715 9.370491 2.157146 34 H 4.010943 3.305702 3.916771 11.028480 2.189815 35 H 2.789729 5.287379 7.162963 9.298810 2.822641 36 H 4.059115 5.511304 6.980792 11.047446 2.769217 37 H 3.259907 6.392847 7.979890 10.142276 3.499807 38 H 3.770642 1.950289 4.081802 9.653548 1.941776 39 H 5.273540 3.574482 4.984762 11.504374 2.711061 40 H 7.560413 6.030735 5.727855 15.020433 4.719813 41 H 7.576279 5.313137 5.863315 13.978923 4.712511 42 H 6.363938 3.225817 2.147385 12.788584 4.007219 43 H 3.351265 7.356603 8.685028 7.736107 5.834633 44 H 7.100960 2.100451 2.148386 11.829746 4.965674 45 H 4.100874 8.318223 9.928550 5.628260 7.126442 46 H 2.444732 5.690062 7.832425 5.650219 4.780743 47 H 5.840296 9.688297 11.446226 3.484483 8.901467 48 H 4.840815 7.570503 9.703763 3.489457 7.181995 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157090 3.091454 1.391306 3.844194 4.480140 17 C 3.563013 3.644046 1.393744 3.627394 4.918467 18 C 3.675400 4.422628 5.905071 4.278555 2.219603 19 C 4.432174 4.393483 2.446658 4.862195 5.814056 20 C 4.733290 4.804579 2.435015 4.684627 6.165405 21 C 4.900761 2.535537 3.615904 6.121884 5.427471 22 C 3.916006 4.576059 6.192783 4.752216 2.437116 23 C 5.060805 5.081191 2.790246 5.191194 6.517451 24 C 4.939408 5.530802 7.036635 5.330401 3.584173 25 C 5.646420 3.479898 4.221156 6.572851 6.157394 26 C 6.166614 6.682070 8.333406 6.593465 4.727564 27 C 5.211155 5.747939 7.034577 5.380210 4.114442 28 C 7.354626 7.797356 9.430513 7.667574 5.972634 29 C 6.571052 7.010645 8.300543 6.648652 5.498389 30 C 7.532646 7.944734 9.420318 7.695667 6.299093 31 C 8.911415 9.267270 10.721591 9.006360 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141510 2.579861 34 H 2.758332 1.088596 2.834565 4.233022 3.100831 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245183 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716923 38 H 3.223482 2.416014 2.742487 3.769921 3.755743 39 H 3.750595 3.880416 2.126387 3.626161 4.949022 40 H 5.142541 5.073631 3.421957 5.642331 6.450193 41 H 5.617359 5.715873 3.420722 5.387362 7.026753 42 H 5.086881 2.874596 3.923985 6.397660 5.602761 43 H 4.950645 5.457021 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019271 7.290405 7.000793 45 H 6.353418 6.877706 8.607172 6.892740 4.857004 46 H 4.553370 5.128221 6.179834 4.627170 3.701624 47 H 8.295343 8.709851 10.418288 8.638888 6.870422 48 H 7.031982 7.427540 8.542442 6.982293 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729305 4.310793 6.798869 4.487944 4.987971 22 C 6.646705 7.297450 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898370 7.798469 1.474481 9.249588 9.165307 25 C 4.861959 4.345263 7.250920 5.529784 5.066678 26 C 9.112477 9.156478 2.509590 10.475899 10.518599 27 C 8.083744 7.567636 2.480818 9.389367 8.941253 28 C 10.302023 10.145718 3.778049 11.659428 11.522390 29 C 9.400996 8.732651 3.759062 10.690208 10.097041 30 C 10.435961 9.960622 4.269542 11.761420 11.335897 31 C 11.783971 11.180487 5.703928 13.095591 12.546962 32 H 2.732621 3.834490 4.309851 3.952150 4.793983 33 H 4.128556 4.489984 3.600778 5.458342 5.742154 34 H 2.888380 4.132009 4.740906 4.163706 5.122263 35 H 4.573334 3.848960 4.086574 5.597079 5.005707 36 H 3.398187 2.998784 5.344250 4.179509 3.846826 37 H 4.559787 4.625175 4.298081 5.519352 5.571660 38 H 4.022773 2.918534 4.926468 5.081357 4.236779 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927926 3.393704 1.083075 42 H 3.660739 4.801613 7.060739 4.346282 5.358927 43 H 7.565805 8.337005 2.207955 8.900169 9.581537 44 H 5.748227 4.895786 7.966432 6.310739 5.522876 45 H 9.241549 9.551478 2.739010 10.604797 10.885627 46 H 7.313475 6.601700 2.664370 8.576656 7.966123 47 H 11.237173 11.178205 4.653451 12.602198 12.552807 48 H 9.734388 8.808993 4.626269 10.970985 10.142661 21 22 23 24 25 21 C 0.000000 22 C 6.868481 0.000000 23 C 5.043303 8.835297 0.000000 24 C 7.775677 2.538228 9.791871 0.000000 25 C 2.087989 7.680919 5.595092 7.925384 0.000000 26 C 8.844654 3.029942 11.092068 1.398755 9.069836 27 C 7.889315 3.766731 9.742791 1.398227 7.678792 28 C 9.864748 4.410948 12.192864 2.419303 9.875356 29 C 9.015325 4.948618 10.974855 2.418631 8.610491 30 C 9.945703 5.212616 12.144159 2.795256 9.669884 31 C 11.167851 6.623558 13.418110 4.229660 10.739303 32 H 4.940912 4.218813 4.815522 5.690457 6.035511 33 H 3.203847 3.832655 6.120532 4.605639 3.871771 34 H 2.648081 4.578730 5.108101 5.994954 4.136968 35 H 6.393207 4.854224 5.749666 4.886781 6.519109 36 H 6.153588 5.777895 4.341761 6.391552 6.577657 37 H 7.003249 4.628231 5.943324 5.360812 7.591879 38 H 3.702625 5.675466 5.133695 5.598720 3.171079 39 H 4.708105 7.286801 3.369637 7.427937 4.306938 40 H 4.986899 8.486819 2.159289 9.959136 6.266783 41 H 5.781228 9.433179 2.138943 9.846521 5.544525 42 H 1.080659 6.923237 5.139257 8.155127 3.146952 43 H 7.607677 1.079181 9.805852 2.942461 8.489458 44 H 3.132014 8.509047 6.182851 8.500627 1.080530 45 H 9.029376 2.734900 11.337355 2.159062 9.482220 46 H 7.255542 4.024915 8.833450 2.140989 6.933593 47 H 10.735228 5.073699 13.185208 3.402323 10.807084 48 H 9.313860 5.888656 11.124724 3.401640 8.674953 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133861 8.073761 7.511000 8.384839 33 H 5.709546 4.866189 6.793944 6.100018 6.965733 34 H 7.037244 6.422706 8.245244 7.725938 8.553215 35 H 6.208899 4.685924 7.148658 5.868559 7.006710 36 H 7.673309 6.362422 8.730115 7.598686 8.701637 37 H 6.500666 5.568117 7.600460 6.816499 7.742305 38 H 6.934348 5.214846 7.774858 6.282971 7.495178 39 H 8.815328 7.018265 9.696782 8.090667 9.378240 40 H 11.126205 10.208092 12.358848 11.536337 12.551062 41 H 11.224214 9.494981 12.156478 10.573959 11.864480 42 H 9.154278 8.433659 10.255810 9.616283 10.469789 43 H 2.921017 4.307790 4.254798 5.307932 5.290336 44 H 9.644589 8.103666 10.338531 8.912634 10.006158 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282775 3.277208 0.000000 34 H 9.915879 2.613037 1.778631 0.000000 35 H 8.253161 3.057151 4.231624 4.726588 0.000000 36 H 9.984709 2.502766 4.713978 4.540446 1.774279 37 H 9.057396 2.480725 4.851980 4.875153 1.772862 38 H 8.660207 4.038193 2.586020 3.467530 3.459954 39 H 10.528910 4.291896 4.529119 4.591818 3.529986 40 H 13.912174 4.480256 6.133127 4.639566 6.470637 41 H 13.013098 5.771309 6.598838 6.124992 5.566020 42 H 11.739095 4.899323 3.588776 2.548362 6.825081 43 H 6.630676 5.153876 4.677153 5.364086 5.908648 44 H 10.977148 6.968153 4.766738 5.188991 7.119655 45 H 4.581281 6.841839 5.931371 7.069457 6.667560 46 H 4.598915 5.560672 4.360319 5.905485 3.838000 47 H 2.670947 8.953426 7.691428 9.091704 8.164407 48 H 2.672875 8.037518 6.577257 8.241525 6.090443 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128715 4.680013 2.435971 0.000000 40 H 4.990794 6.172175 6.056496 4.945695 0.000000 41 H 4.505577 6.271623 4.790545 2.501494 4.290933 42 H 6.420799 7.176782 4.530115 5.371929 4.624075 43 H 6.813192 5.588194 6.670859 8.347796 9.325432 44 H 7.261056 8.340703 3.696198 4.694888 7.081790 45 H 7.979261 6.701797 7.471904 9.321982 11.165773 46 H 5.535835 4.965161 4.288194 5.996086 9.448543 47 H 9.713323 8.509019 8.810373 10.755604 13.263506 48 H 7.846725 7.236210 6.354800 8.060423 11.875659 41 42 43 44 45 41 H 0.000000 42 H 6.240414 0.000000 43 H 10.477865 7.589879 0.000000 44 H 5.812859 4.161988 9.319729 0.000000 45 H 11.661205 9.215298 2.264142 10.139358 0.000000 46 H 8.474626 7.866913 4.773346 7.333190 4.286455 47 H 13.207977 11.078347 4.708012 11.277596 2.455117 48 H 10.516648 10.007043 6.327850 8.855568 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629331 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988208619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3652 2993. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000000937 -0.000000655 2 9 0.000000126 -0.000000854 -0.000000164 3 9 0.000000062 0.000000211 -0.000000047 4 8 -0.000000089 0.000000460 0.000000273 5 7 0.000000045 -0.000000327 0.000000894 6 7 0.000000107 0.000000003 -0.000000500 7 7 -0.000000267 0.000000037 0.000001139 8 7 -0.000000179 -0.000000554 0.000001605 9 7 -0.000000096 0.000001040 0.000000036 10 6 -0.000000017 0.000000013 -0.000000118 11 6 0.000000096 -0.000000177 -0.000000601 12 6 -0.000000027 -0.000000418 0.000000450 13 6 0.000000013 0.000000056 0.000000048 14 6 0.000000065 0.000000347 -0.000000900 15 6 -0.000000005 -0.000000368 -0.000000493 16 6 0.000000009 -0.000000360 -0.000000238 17 6 -0.000000040 0.000000511 0.000000136 18 6 0.000000148 -0.000000319 -0.000000383 19 6 0.000000142 -0.000000326 -0.000000077 20 6 -0.000000032 0.000000575 0.000000060 21 6 -0.000000150 -0.000000600 0.000001280 22 6 0.000000154 -0.000000798 -0.000000632 23 6 -0.000000167 0.000000128 -0.000000114 24 6 0.000000038 -0.000000026 -0.000000363 25 6 -0.000000079 0.000000110 0.000001619 26 6 0.000000012 -0.000000297 -0.000000443 27 6 -0.000000036 0.000000509 -0.000000093 28 6 0.000000084 0.000000014 -0.000000344 29 6 -0.000000105 0.000000796 -0.000000090 30 6 -0.000000026 0.000000532 -0.000000152 31 6 -0.000000088 0.000000803 -0.000000030 32 1 0.000000116 -0.000000481 -0.000000682 33 1 0.000000020 -0.000000460 0.000000444 34 1 0.000000082 -0.000000827 0.000000277 35 1 0.000000019 0.000000646 -0.000000774 36 1 0.000000055 0.000000443 -0.000000933 37 1 0.000000144 0.000000208 -0.000001300 38 1 -0.000000142 0.000000437 0.000000556 39 1 -0.000000130 0.000000842 0.000000155 40 1 0.000000085 -0.000000663 -0.000000255 41 1 -0.000000132 0.000000946 0.000000137 42 1 0.000000012 -0.000001092 0.000001080 43 1 0.000000181 -0.000001103 -0.000000657 44 1 -0.000000260 0.000000306 0.000001894 45 1 0.000000142 -0.000000667 -0.000000611 46 1 -0.000000088 0.000000686 -0.000000109 47 1 0.000000068 -0.000000184 -0.000000420 48 1 -0.000000129 0.000001178 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 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 74 76 119 147 DE= -5.73D-11 DEPred=-2.09D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00214 0.00320 0.00329 0.00480 0.00631 Eigenvalues --- 0.00904 0.01049 0.01219 0.01576 0.01745 Eigenvalues --- 0.01860 0.01995 0.02045 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02382 0.02431 0.02541 Eigenvalues --- 0.02649 0.02966 0.03219 0.03972 0.04973 Eigenvalues --- 0.05165 0.05227 0.05494 0.05607 0.05690 Eigenvalues --- 0.05854 0.06124 0.06610 0.06703 0.07508 Eigenvalues --- 0.08374 0.08628 0.09177 0.09447 0.12622 Eigenvalues --- 0.14230 0.15433 0.15866 0.15987 0.16002 Eigenvalues --- 0.16003 0.16005 0.16023 0.16026 0.16039 Eigenvalues --- 0.16089 0.16167 0.16225 0.16908 0.17504 Eigenvalues --- 0.18256 0.19704 0.21799 0.22021 0.22223 Eigenvalues --- 0.22886 0.23129 0.23524 0.24150 0.24250 Eigenvalues --- 0.24497 0.24893 0.24982 0.25157 0.25467 Eigenvalues --- 0.25741 0.26000 0.26405 0.27526 0.27663 Eigenvalues --- 0.28845 0.29047 0.29595 0.30892 0.32262 Eigenvalues --- 0.32833 0.32892 0.34516 0.34658 0.34718 Eigenvalues --- 0.34784 0.34898 0.35101 0.35280 0.35461 Eigenvalues --- 0.35533 0.35603 0.35629 0.35673 0.35734 Eigenvalues --- 0.35877 0.35903 0.36043 0.36140 0.36658 Eigenvalues --- 0.37706 0.40939 0.42535 0.42999 0.43133 Eigenvalues --- 0.43540 0.44684 0.45725 0.46531 0.46922 Eigenvalues --- 0.47293 0.47605 0.48028 0.48166 0.48827 Eigenvalues --- 0.49692 0.49958 0.51389 0.52250 0.52562 Eigenvalues --- 0.53843 0.54510 0.56737 0.57241 0.62318 Eigenvalues --- 0.64205 0.67933 1.30869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.25687321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63606 0.36394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 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2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 0.00000 -0.00000 1.90836 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 0.00000 -0.00000 0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 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2.10714 A73 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A77 2.09108 -0.00000 -0.00000 0.00000 -0.00000 2.09108 A78 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09420 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D2 3.12450 -0.00000 -0.00000 0.00000 -0.00000 3.12450 D3 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13125 0.00000 -0.00000 -0.00000 -0.00000 3.13124 D5 -2.79977 -0.00000 -0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 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-3.05642 D43 1.14112 0.00000 0.00000 -0.00000 0.00000 1.14112 D44 -0.96059 0.00000 0.00000 -0.00000 0.00000 -0.96059 D45 -0.94714 -0.00000 0.00000 -0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 -0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 -0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 -0.00000 0.00000 0.06541 D50 1.14232 0.00000 0.00000 -0.00000 0.00000 1.14232 D51 -1.99211 0.00000 0.00000 -0.00000 0.00000 -1.99211 D52 -0.97507 -0.00000 0.00000 -0.00000 0.00000 -0.97507 D53 2.17368 -0.00000 0.00000 -0.00000 0.00000 2.17368 D54 1.12245 0.00000 -0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 -0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 -0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 -0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 -0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 -0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 -0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 -0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 -0.00000 -0.00000 -0.00000 -1.02951 D63 1.94781 0.00000 0.00000 -0.00000 -0.00000 1.94781 D64 -1.22015 0.00000 0.00000 -0.00000 -0.00000 -1.22015 D65 -2.15828 0.00000 0.00000 -0.00000 -0.00000 -2.15828 D66 0.95695 0.00000 0.00000 -0.00000 -0.00000 0.95695 D67 -0.09074 0.00000 0.00000 -0.00000 -0.00000 -0.09074 D68 3.02448 -0.00000 0.00000 -0.00000 -0.00000 3.02448 D69 0.00246 0.00000 0.00000 -0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 0.00000 -0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 -0.00000 0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 -0.00000 0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 -0.00000 0.00000 0.00259 D86 -3.13288 0.00000 0.00000 -0.00000 0.00000 -3.13288 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D89 -3.02266 0.00000 0.00001 -0.00000 0.00001 -3.02265 D90 0.11989 0.00000 0.00001 -0.00000 0.00001 0.11990 D91 0.12563 0.00000 0.00001 -0.00000 0.00001 0.12564 D92 -3.01500 0.00000 0.00001 -0.00000 0.00001 -3.01500 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13489 D102 0.01526 0.00000 0.00000 0.00000 0.00000 0.01526 D103 0.00575 -0.00000 0.00000 0.00000 0.00000 0.00575 D104 -3.12728 0.00000 0.00000 -0.00000 0.00000 -3.12728 D105 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D108 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13033 -0.00000 -0.00000 0.00000 -0.00000 3.13033 D112 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.812707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759736 2.566656 2 9 0 -3.543445 -1.055040 1.754638 3 9 0 -7.013407 -1.082246 -1.381417 4 8 0 -0.862333 0.244500 -1.287205 5 7 0 -2.099034 2.037826 0.691508 6 7 0 1.536904 -1.035413 0.247042 7 7 0 -1.809556 2.731379 -0.433486 8 7 0 -3.459861 3.749809 0.708026 9 7 0 8.612184 1.017396 -1.643668 10 6 0 -1.548993 -0.227371 -0.153783 11 6 0 -0.892896 -1.582423 0.254254 12 6 0 -1.400892 0.801079 0.990630 13 6 0 -3.031320 -0.457724 -0.478493 14 6 0 -0.803444 -2.536927 -0.940236 15 6 0 0.470512 -1.411106 0.874457 16 6 0 -3.957856 -0.859294 0.478589 17 6 0 -3.517295 -0.278504 -1.772414 18 6 0 2.641099 -0.991997 1.073305 19 6 0 -5.295856 -1.076213 0.211062 20 6 0 -4.853219 -0.484057 -2.093822 21 6 0 -3.086830 2.660093 1.352054 22 6 0 2.395863 -1.350539 2.367403 23 6 0 -5.720541 -0.879293 -1.091555 24 6 0 3.935185 -0.570503 0.506050 25 6 0 -2.652991 3.745247 -0.378242 26 6 0 5.119424 -0.637547 1.247400 27 6 0 3.985979 -0.089470 -0.805844 28 6 0 6.322541 -0.229780 0.699601 29 6 0 5.185214 0.319927 -1.363266 30 6 0 6.361207 0.252924 -0.611911 31 6 0 7.606810 0.675992 -1.183755 32 1 0 -1.543578 -2.021508 1.015002 33 1 0 -0.341156 1.025298 1.121061 34 1 0 -1.805797 0.414204 1.924130 35 1 0 -0.140021 -2.123257 -1.699007 36 1 0 -1.788605 -2.697611 -1.382222 37 1 0 -0.408839 -3.503364 -0.619153 38 1 0 -1.035541 1.201936 -1.363719 39 1 0 -2.814127 0.022726 -2.538473 40 1 0 -5.978576 -1.386739 0.991339 41 1 0 -5.223749 -0.343208 -3.101751 42 1 0 -3.491598 2.291160 2.283652 43 1 0 3.081597 -1.391252 3.199715 44 1 0 -2.680983 4.504544 -1.146506 45 1 0 5.108571 -1.019191 2.262009 46 1 0 3.068395 -0.041478 -1.378795 47 1 0 7.236013 -0.285921 1.280223 48 1 0 5.216780 0.693488 -2.380297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629857 4.257932 6.293239 0.000000 5 N 5.098609 3.575247 6.179234 2.942916 0.000000 6 N 2.557510 5.299357 8.704131 3.122247 4.781463 7 N 5.972390 4.704384 6.520918 2.794752 1.352932 8 N 7.172554 4.918227 6.351552 4.797426 2.187009 9 N 9.349652 12.790732 15.768208 9.512671 11.010201 10 C 3.871285 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091067 6.355018 2.390539 3.840854 12 C 3.691013 2.935886 6.377606 2.405901 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909609 14 C 3.909409 4.118974 6.393308 2.803603 5.026878 15 C 1.748576 4.124725 7.823437 3.031549 4.304784 16 C 5.218950 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611619 3.608557 2.749143 3.667118 18 C 2.536731 6.222280 9.962093 4.401700 5.638657 19 C 6.514862 2.335384 2.342224 4.862635 4.488623 20 C 7.391053 4.105140 2.351971 4.136254 4.658701 21 C 5.970941 3.764676 6.074124 4.212976 1.341372 22 C 1.717605 5.978142 10.132128 5.149383 5.873137 23 C 7.476084 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597609 11.121874 5.186152 6.576441 25 C 7.105443 5.327743 6.582118 4.035828 2.089622 26 C 4.709789 8.687744 12.422320 6.556191 7.718340 27 C 4.970127 8.011281 11.059086 4.883582 6.617766 28 C 6.082374 9.956498 13.524233 7.469588 8.721527 29 C 6.287469 9.370238 12.278957 6.048495 7.761027 30 C 6.764313 10.267106 13.463103 7.255041 8.744167 31 C 8.194886 11.660138 14.726888 8.480758 9.978708 32 H 2.772961 2.341066 6.045169 3.301370 4.109911 33 H 3.318782 3.870903 7.431223 2.584766 2.073611 34 H 3.408546 2.281848 6.347063 3.351358 2.059488 35 H 4.370567 4.965083 6.959024 2.509499 5.183329 36 H 4.781773 3.951885 5.468818 3.085940 5.178908 37 H 3.809023 4.631947 7.075534 3.833853 5.939644 38 H 5.231698 4.594309 6.399429 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329024 3.873598 40 H 6.910528 2.573424 2.606447 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460951 42 H 5.864585 3.388156 6.100470 4.883941 2.130337 43 H 2.453820 6.789144 11.090148 6.193765 6.699897 44 H 8.045467 6.330044 7.073705 4.634141 3.130760 45 H 4.441693 8.666954 12.657839 7.060136 7.985073 46 H 4.893059 7.386619 10.135381 3.942181 5.942388 47 H 6.784519 10.817271 14.517729 8.512123 9.637919 48 H 7.108818 9.843607 12.398729 6.192903 8.047631 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630850 12.598843 0.000000 10 C 3.215020 2.983342 4.495786 10.344986 0.000000 11 C 2.490622 4.463423 5.935311 10.035324 1.559848 12 C 3.543483 2.433346 3.607524 10.356062 1.545744 13 C 4.661416 3.415422 4.392585 11.794271 1.534859 14 C 3.023475 5.387402 7.021137 10.088711 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502456 4.282523 4.641601 12.885335 2.569405 17 C 5.495092 3.710592 4.731087 12.199188 2.548880 18 C 1.379798 5.995188 7.735623 6.861011 4.432524 19 C 6.832976 5.202642 5.187324 14.186501 3.859096 20 C 6.827687 4.728596 5.264733 13.556330 3.840253 21 C 6.021356 2.196512 1.319623 12.187688 3.601380 22 C 2.309339 6.495582 7.940818 7.767783 4.814538 23 C 7.381512 5.363376 5.456899 14.468216 4.325069 24 C 2.456619 6.692325 8.566948 5.386746 5.534377 25 C 6.387560 1.319986 1.353158 11.659617 4.129272 26 C 3.740784 7.885798 9.651111 4.826643 6.826372 27 C 2.828665 6.456320 8.513072 4.829998 5.574955 28 C 4.874031 8.728308 10.560899 3.505542 7.917659 29 C 4.211912 7.456970 9.528466 3.508449 6.863813 30 C 5.066707 8.540255 10.508274 2.591493 7.938000 31 C 6.466827 9.667237 11.640378 1.157089 9.257734 32 H 3.324382 4.975821 6.088880 10.928997 2.141265 33 H 2.921909 2.735604 4.161716 9.370491 2.157146 34 H 4.010943 3.305702 3.916771 11.028479 2.189815 35 H 2.789729 5.287379 7.162963 9.298810 2.822641 36 H 4.059115 5.511304 6.980792 11.047446 2.769217 37 H 3.259906 6.392847 7.979890 10.142276 3.499807 38 H 3.770643 1.950289 4.081802 9.653550 1.941776 39 H 5.273540 3.574483 4.984764 11.504375 2.711061 40 H 7.560413 6.030733 5.727854 15.020433 4.719813 41 H 7.576278 5.313138 5.863317 13.978924 4.712511 42 H 6.363938 3.225817 2.147385 12.788584 4.007219 43 H 3.351265 7.356604 8.685027 7.736106 5.834633 44 H 7.100962 2.100451 2.148387 11.829750 4.965674 45 H 4.100873 8.318230 9.928557 5.628260 7.126443 46 H 2.444733 5.690057 7.832420 5.650219 4.780741 47 H 5.840295 9.688304 11.446233 3.484483 8.901469 48 H 4.840816 7.570500 9.703759 3.489457 7.181994 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844195 4.480140 17 C 3.563012 3.644046 1.393744 3.627393 4.918467 18 C 3.675400 4.422628 5.905071 4.278555 2.219603 19 C 4.432174 4.393483 2.446658 4.862195 5.814056 20 C 4.733289 4.804579 2.435015 4.684625 6.165405 21 C 4.900761 2.535537 3.615904 6.121884 5.427471 22 C 3.916006 4.576058 6.192783 4.752216 2.437116 23 C 5.060805 5.081192 2.790246 5.191193 6.517451 24 C 4.939408 5.530802 7.036636 5.330400 3.584173 25 C 5.646420 3.479898 4.221155 6.572851 6.157394 26 C 6.166613 6.682073 8.333407 6.593463 4.727564 27 C 5.211155 5.747936 7.034576 5.380212 4.114443 28 C 7.354625 7.797358 9.430514 7.667572 5.972633 29 C 6.571052 7.010643 8.300542 6.648653 5.498390 30 C 7.532646 7.944734 9.420318 7.695667 6.299093 31 C 8.911415 9.267270 10.721591 9.006360 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579861 34 H 2.758332 1.088596 2.834565 4.233022 3.100831 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716923 38 H 3.223482 2.416014 2.742486 3.769920 3.755744 39 H 3.750594 3.880417 2.126387 3.626159 4.949022 40 H 5.142541 5.073632 3.421957 5.642332 6.450193 41 H 5.617358 5.715874 3.420722 5.387360 7.026752 42 H 5.086881 2.874596 3.923985 6.397660 5.602760 43 H 4.950645 5.457021 7.195029 5.791832 3.496425 44 H 6.496964 4.463366 5.019271 7.290405 7.000794 45 H 6.353418 6.877710 8.607173 6.892736 4.857004 46 H 4.553371 5.128216 6.179833 4.627173 3.701624 47 H 8.295342 8.709854 10.418289 8.638885 6.870422 48 H 7.031982 7.427537 8.542442 6.982296 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729304 4.310795 6.798869 4.487944 4.987973 22 C 6.646705 7.297450 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898370 7.798469 1.474481 9.249588 9.165307 25 C 4.861957 4.345263 7.250921 5.529782 5.066679 26 C 9.112478 9.156478 2.509590 10.475900 10.518599 27 C 8.083744 7.567636 2.480818 9.389367 8.941253 28 C 10.302024 10.145719 3.778049 11.659428 11.522391 29 C 9.400996 8.732650 3.759062 10.690207 10.097041 30 C 10.435961 9.960622 4.269542 11.761420 11.335897 31 C 11.783972 11.180487 5.703928 13.095591 12.546962 32 H 2.732621 3.834489 4.309851 3.952149 4.793982 33 H 4.128556 4.489984 3.600778 5.458342 5.742155 34 H 2.888381 4.132010 4.740905 4.163707 5.122265 35 H 4.573335 3.848959 4.086574 5.597079 5.005706 36 H 3.398188 2.998783 5.344250 4.179509 3.846824 37 H 4.559788 4.625173 4.298080 5.519353 5.571658 38 H 4.022772 2.918533 4.926470 5.081356 4.236778 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660739 4.801615 7.060739 4.346283 5.358929 43 H 7.565805 8.337005 2.207955 8.900169 9.581537 44 H 5.748225 4.895786 7.966434 6.310737 5.522876 45 H 9.241550 9.551478 2.739010 10.604797 10.885628 46 H 7.313474 6.601698 2.664370 8.576655 7.966122 47 H 11.237174 11.178206 4.653450 12.602199 12.552808 48 H 9.734388 8.808993 4.626269 10.970984 10.142660 21 22 23 24 25 21 C 0.000000 22 C 6.868480 0.000000 23 C 5.043304 8.835297 0.000000 24 C 7.775678 2.538228 9.791871 0.000000 25 C 2.087989 7.680920 5.595092 7.925386 0.000000 26 C 8.844658 3.029942 11.092069 1.398755 9.069842 27 C 7.889312 3.766731 9.742791 1.398227 7.678791 28 C 9.864751 4.410948 12.192864 2.419303 9.875362 29 C 9.015323 4.948618 10.974855 2.418631 8.610491 30 C 9.945704 5.212615 12.144160 2.795256 9.669887 31 C 11.167852 6.623558 13.418110 4.229659 10.739307 32 H 4.940912 4.218814 4.815522 5.690457 6.035510 33 H 3.203847 3.832655 6.120533 4.605639 3.871771 34 H 2.648081 4.578729 5.108103 5.994954 4.136968 35 H 6.393207 4.854224 5.749665 4.886780 6.519109 36 H 6.153588 5.777895 4.341761 6.391552 6.577657 37 H 7.003249 4.628231 5.943323 5.360811 7.591879 38 H 3.702625 5.675467 5.133694 5.598722 3.171079 39 H 4.708107 7.286801 3.369636 7.427937 4.306939 40 H 4.986899 8.486819 2.159289 9.959137 6.266781 41 H 5.781230 9.433178 2.138943 9.846520 5.544526 42 H 1.080659 6.923235 5.139259 8.155127 3.146952 43 H 7.607676 1.079181 9.805852 2.942461 8.489458 44 H 3.132014 8.509049 6.182850 8.500631 1.080530 45 H 9.029382 2.734901 11.337355 2.159062 9.482228 46 H 7.255537 4.024915 8.833449 2.140989 6.933589 47 H 10.735234 5.073699 13.185208 3.402323 10.807092 48 H 9.313856 5.888656 11.124724 3.401640 8.674950 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133861 8.073760 7.511000 8.384839 33 H 5.709549 4.866186 6.793947 6.100016 6.965732 34 H 7.037246 6.422703 8.245245 7.725936 8.553214 35 H 6.208897 4.685926 7.148656 5.868560 7.006710 36 H 7.673307 6.362423 8.730113 7.598687 8.701637 37 H 6.500662 5.568119 7.600457 6.816501 7.742304 38 H 6.934351 5.214845 7.774861 6.282971 7.495180 39 H 8.815329 7.018264 9.696782 8.090667 9.378240 40 H 11.126206 10.208091 12.358849 11.536337 12.551062 41 H 11.224214 9.494981 12.156478 10.573958 11.864480 42 H 9.154280 8.433656 10.255813 9.616280 10.469789 43 H 2.921018 4.307789 4.254798 5.307931 5.290336 44 H 9.644596 8.103665 10.338538 8.912634 10.006161 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282774 3.277209 0.000000 34 H 9.915878 2.613037 1.778631 0.000000 35 H 8.253161 3.057151 4.231624 4.726588 0.000000 36 H 9.984709 2.502766 4.713978 4.540447 1.774279 37 H 9.057395 2.480725 4.851980 4.875153 1.772862 38 H 8.660209 4.038193 2.586020 3.467530 3.459954 39 H 10.528910 4.291895 4.529119 4.591819 3.529984 40 H 13.912174 4.480256 6.133128 4.639567 6.470637 41 H 13.013098 5.771308 6.598838 6.124994 5.566018 42 H 11.739095 4.899322 3.588776 2.548361 6.825080 43 H 6.630676 5.153877 4.677153 5.364085 5.908649 44 H 10.977152 6.968153 4.766739 5.188991 7.119655 45 H 4.581281 6.841839 5.931376 7.069460 6.667557 46 H 4.598915 5.560673 4.360313 5.905481 3.838004 47 H 2.670947 8.953426 7.691432 9.091706 8.164404 48 H 2.672875 8.037519 6.577253 8.241521 6.090445 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128713 4.680011 2.435970 0.000000 40 H 4.990795 6.172176 6.056495 4.945695 0.000000 41 H 4.505575 6.271621 4.790544 2.501493 4.290932 42 H 6.420799 7.176781 4.530115 5.371931 4.624075 43 H 6.813193 5.588194 6.670860 8.347796 9.325432 44 H 7.261056 8.340703 3.696198 4.694890 7.081787 45 H 7.979257 6.701792 7.471908 9.321982 11.165774 46 H 5.535838 4.965165 4.288192 5.996085 9.448542 47 H 9.713321 8.509015 8.810378 10.755604 13.263507 48 H 7.846727 7.236213 6.354799 8.060422 11.875659 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477865 7.589877 0.000000 44 H 5.812860 4.161989 9.319730 0.000000 45 H 11.661205 9.215303 2.264143 10.139367 0.000000 46 H 8.474625 7.866907 4.773345 7.333185 4.286455 47 H 13.207977 11.078351 4.708012 11.277605 2.455117 48 H 10.516648 10.007039 6.327850 8.855566 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988169883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2891 1266. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000000954 -0.000000654 2 9 0.000000138 -0.000000864 -0.000000144 3 9 0.000000029 0.000000216 -0.000000055 4 8 -0.000000055 0.000000469 0.000000222 5 7 0.000000012 -0.000000434 0.000000928 6 7 0.000000195 0.000000056 -0.000000536 7 7 -0.000000163 0.000000117 0.000001063 8 7 -0.000000107 -0.000000569 0.000001584 9 7 -0.000000074 0.000001047 0.000000022 10 6 -0.000000027 0.000000012 -0.000000121 11 6 0.000000055 -0.000000156 -0.000000599 12 6 0.000000006 -0.000000491 0.000000434 13 6 -0.000000022 0.000000036 0.000000043 14 6 0.000000060 0.000000337 -0.000000911 15 6 -0.000000069 -0.000000395 -0.000000436 16 6 0.000000033 -0.000000353 -0.000000276 17 6 -0.000000044 0.000000513 0.000000133 18 6 0.000000185 -0.000000325 -0.000000312 19 6 0.000000120 -0.000000336 -0.000000074 20 6 -0.000000018 0.000000595 0.000000053 21 6 -0.000000217 -0.000000488 0.000001243 22 6 0.000000141 -0.000000796 -0.000000682 23 6 -0.000000138 0.000000129 -0.000000098 24 6 0.000000003 -0.000000022 -0.000000388 25 6 -0.000000192 0.000000089 0.000001706 26 6 0.000000003 -0.000000253 -0.000000430 27 6 -0.000000015 0.000000463 -0.000000111 28 6 0.000000073 0.000000039 -0.000000333 29 6 -0.000000097 0.000000754 -0.000000080 30 6 -0.000000021 0.000000537 -0.000000175 31 6 -0.000000142 0.000000790 -0.000000004 32 1 0.000000125 -0.000000482 -0.000000667 33 1 0.000000033 -0.000000448 0.000000451 34 1 0.000000062 -0.000000834 0.000000299 35 1 0.000000024 0.000000650 -0.000000780 36 1 0.000000066 0.000000450 -0.000000924 37 1 0.000000141 0.000000206 -0.000001294 38 1 -0.000000127 0.000000442 0.000000559 39 1 -0.000000132 0.000000846 0.000000173 40 1 0.000000086 -0.000000670 -0.000000242 41 1 -0.000000136 0.000000955 0.000000137 42 1 0.000000006 -0.000001092 0.000001082 43 1 0.000000166 -0.000001104 -0.000000680 44 1 -0.000000249 0.000000289 0.000001907 45 1 0.000000145 -0.000000633 -0.000000595 46 1 -0.000000067 0.000000665 -0.000000121 47 1 0.000000069 -0.000000155 -0.000000397 48 1 -0.000000133 0.000001151 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000028 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 74 76 119 148 DE= 3.27D-11 DEPred=-3.81D-12 R=-8.59D+00 Trust test=-8.59D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00264 0.00314 0.00330 0.00460 0.00616 Eigenvalues --- 0.00868 0.01039 0.01220 0.01577 0.01719 Eigenvalues --- 0.01859 0.01998 0.02047 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02304 Eigenvalues --- 0.02308 0.02317 0.02378 0.02408 0.02541 Eigenvalues --- 0.02633 0.02968 0.03194 0.03972 0.04968 Eigenvalues --- 0.05139 0.05217 0.05494 0.05607 0.05690 Eigenvalues --- 0.05855 0.06128 0.06606 0.06762 0.07462 Eigenvalues --- 0.08327 0.08624 0.09198 0.09450 0.12635 Eigenvalues --- 0.14230 0.15441 0.15831 0.15986 0.16001 Eigenvalues --- 0.16003 0.16005 0.16023 0.16026 0.16039 Eigenvalues --- 0.16086 0.16164 0.16213 0.16901 0.17493 Eigenvalues --- 0.18220 0.19710 0.21844 0.22044 0.22223 Eigenvalues --- 0.22885 0.23128 0.23531 0.24149 0.24260 Eigenvalues --- 0.24473 0.24891 0.24988 0.25161 0.25478 Eigenvalues --- 0.25741 0.25999 0.26411 0.27533 0.27607 Eigenvalues --- 0.28849 0.29100 0.29604 0.30891 0.32271 Eigenvalues --- 0.32856 0.32893 0.34511 0.34657 0.34714 Eigenvalues --- 0.34787 0.34907 0.35103 0.35285 0.35464 Eigenvalues --- 0.35534 0.35603 0.35631 0.35674 0.35735 Eigenvalues --- 0.35882 0.35908 0.36039 0.36136 0.36693 Eigenvalues --- 0.37765 0.40980 0.42550 0.42997 0.43130 Eigenvalues --- 0.43537 0.44688 0.45781 0.46530 0.46911 Eigenvalues --- 0.47286 0.47573 0.48016 0.48165 0.48805 Eigenvalues --- 0.49692 0.50020 0.51384 0.52263 0.52572 Eigenvalues --- 0.53828 0.54655 0.56740 0.57645 0.62487 Eigenvalues --- 0.64191 0.68004 1.30891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.40223410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64496594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94205 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 0.00000 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0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.121801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759741 2.566653 2 9 0 -3.543444 -1.055047 1.754637 3 9 0 -7.013409 -1.082240 -1.381415 4 8 0 -0.862333 0.244501 -1.287205 5 7 0 -2.099033 2.037825 0.691510 6 7 0 1.536904 -1.035413 0.247041 7 7 0 -1.809551 2.731381 -0.433481 8 7 0 -3.459860 3.749807 0.708027 9 7 0 8.612184 1.017395 -1.643670 10 6 0 -1.548994 -0.227372 -0.153784 11 6 0 -0.892896 -1.582424 0.254251 12 6 0 -1.400892 0.801077 0.990631 13 6 0 -3.031321 -0.457724 -0.478493 14 6 0 -0.803444 -2.536926 -0.940240 15 6 0 0.470512 -1.411107 0.874455 16 6 0 -3.957856 -0.859296 0.478588 17 6 0 -3.517296 -0.278499 -1.772413 18 6 0 2.641098 -0.991998 1.073304 19 6 0 -5.295856 -1.076214 0.211063 20 6 0 -4.853221 -0.484050 -2.093821 21 6 0 -3.086832 2.660090 1.352054 22 6 0 2.395863 -1.350542 2.367401 23 6 0 -5.720542 -0.879289 -1.091554 24 6 0 3.935185 -0.570503 0.506049 25 6 0 -2.652987 3.745248 -0.378237 26 6 0 5.119421 -0.637530 1.247405 27 6 0 3.985982 -0.089486 -0.805850 28 6 0 6.322538 -0.229763 0.699607 29 6 0 5.185217 0.319911 -1.363272 30 6 0 6.361207 0.252924 -0.611912 31 6 0 7.606810 0.675991 -1.183756 32 1 0 -1.543578 -2.021510 1.014999 33 1 0 -0.341156 1.025295 1.121064 34 1 0 -1.805798 0.414201 1.924130 35 1 0 -0.140020 -2.123255 -1.699010 36 1 0 -1.788605 -2.697610 -1.382227 37 1 0 -0.408839 -3.503363 -0.619159 38 1 0 -1.035538 1.201938 -1.363716 39 1 0 -2.814129 0.022733 -2.538471 40 1 0 -5.978575 -1.386741 0.991339 41 1 0 -5.223752 -0.343198 -3.101748 42 1 0 -3.491604 2.291155 2.283650 43 1 0 3.081597 -1.391258 3.199713 44 1 0 -2.680975 4.504547 -1.146500 45 1 0 5.108566 -1.019160 2.262020 46 1 0 3.068400 -0.041506 -1.378806 47 1 0 7.236008 -0.285890 1.280234 48 1 0 5.216785 0.693459 -2.380308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415983 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629857 4.257932 6.293239 0.000000 5 N 5.098609 3.575250 6.179233 2.942916 0.000000 6 N 2.557510 5.299355 8.704132 3.122248 4.781462 7 N 5.972389 4.704389 6.520922 2.794752 1.352932 8 N 7.172555 4.918231 6.351548 4.797424 2.187009 9 N 9.349653 12.790731 15.768209 9.512671 11.010200 10 C 3.871285 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091066 6.355019 2.390539 3.840854 12 C 3.691013 2.935886 6.377604 2.405902 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909610 14 C 3.909409 4.118972 6.393311 2.803602 5.026878 15 C 1.748576 4.124724 7.823438 3.031549 4.304784 16 C 5.218949 1.355860 3.584093 3.730771 3.448748 17 C 6.256454 3.611619 3.608557 2.749143 3.667117 18 C 2.536731 6.222279 9.962094 4.401700 5.638655 19 C 6.514861 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105141 2.351971 4.136255 4.658699 21 C 5.970943 3.764679 6.074117 4.212975 1.341372 22 C 1.717605 5.978140 10.132128 5.149384 5.873136 23 C 7.476084 3.587680 1.340416 4.990328 4.980381 24 C 3.983940 7.597608 11.121875 5.186152 6.576439 25 C 7.105442 5.327748 6.582119 4.035827 2.089622 26 C 4.709789 8.687740 12.422320 6.556189 7.718330 27 C 4.970127 8.011283 11.059088 4.883585 6.617774 28 C 6.082374 9.956495 13.524233 7.469587 8.721518 29 C 6.287469 9.370239 12.278959 6.048498 7.761034 30 C 6.764313 10.267106 13.463104 7.255042 8.744166 31 C 8.194886 11.660137 14.726889 8.480759 9.978707 32 H 2.772961 2.341064 6.045170 3.301370 4.109912 33 H 3.318781 3.870902 7.431222 2.584768 2.073611 34 H 3.408547 2.281847 6.347060 3.351358 2.059489 35 H 4.370567 4.965082 6.959027 2.509499 5.183329 36 H 4.781773 3.951884 5.468821 3.085939 5.178908 37 H 3.809023 4.631945 7.075537 3.833853 5.939644 38 H 5.231697 4.594311 6.399432 0.975981 2.460423 39 H 6.470618 4.486010 4.493740 2.329024 3.873595 40 H 6.910526 2.573424 2.606447 5.833408 5.183474 41 H 8.348629 5.187932 2.590097 4.760245 5.460948 42 H 5.864589 3.388157 6.100459 4.883939 2.130338 43 H 2.453820 6.789142 11.090148 6.193765 6.699897 44 H 8.045466 6.330049 7.073709 4.634140 3.130760 45 H 4.441693 8.666949 12.657839 7.060132 7.985057 46 H 4.893059 7.386623 10.135384 3.942188 5.942405 47 H 6.784519 10.817266 14.517729 8.512120 9.637906 48 H 7.108818 9.843610 12.398732 6.192908 8.047644 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933866 2.250279 0.000000 9 N 7.605813 10.630845 12.598842 0.000000 10 C 3.215021 2.983343 4.495785 10.344986 0.000000 11 C 2.490623 4.463423 5.935310 10.035323 1.559848 12 C 3.543482 2.433346 3.607524 10.356063 1.545744 13 C 4.661417 3.415426 4.392583 11.794271 1.534859 14 C 3.023476 5.387403 7.021136 10.088709 2.551157 15 C 1.293053 4.906077 6.489265 8.861456 2.556738 16 C 5.502456 4.282528 4.641602 12.885335 2.569404 17 C 5.495094 3.710594 4.731082 12.199189 2.548880 18 C 1.379798 5.995184 7.735622 6.861011 4.432524 19 C 6.832976 5.202647 5.187324 14.186501 3.859096 20 C 6.827689 4.728599 5.264727 13.556331 3.840253 21 C 6.021356 2.196512 1.319623 12.187690 3.601378 22 C 2.309339 6.495579 7.940818 7.767784 4.814539 23 C 7.381513 5.363380 5.456895 14.468216 4.325069 24 C 2.456619 6.692320 8.566946 5.386746 5.534377 25 C 6.387557 1.319986 1.353158 11.659613 4.129272 26 C 3.740784 7.885784 9.651100 4.826643 6.826369 27 C 2.828664 6.456326 8.513082 4.829998 5.574958 28 C 4.874031 8.728295 10.560889 3.505542 7.917657 29 C 4.211911 7.456975 9.528475 3.508449 6.863816 30 C 5.066706 8.540250 10.508273 2.591493 7.938000 31 C 6.466826 9.667233 11.640377 1.157089 9.257734 32 H 3.324382 4.975822 6.088881 10.928997 2.141265 33 H 2.921908 2.735602 4.161716 9.370492 2.157147 34 H 4.010944 3.305702 3.916771 11.028481 2.189815 35 H 2.789729 5.287380 7.162962 9.298808 2.822641 36 H 4.059116 5.511306 6.980791 11.047444 2.769217 37 H 3.259907 6.392848 7.979890 10.142275 3.499807 38 H 3.770641 1.950289 4.081801 9.653547 1.941777 39 H 5.273542 3.574484 4.984757 11.504376 2.711061 40 H 7.560413 6.030738 5.727855 15.020433 4.719813 41 H 7.576280 5.313140 5.863309 13.978925 4.712511 42 H 6.363939 3.225818 2.147385 12.788588 4.007217 43 H 3.351265 7.356601 8.685028 7.736108 5.834633 44 H 7.100959 2.100451 2.148386 11.829745 4.965674 45 H 4.100875 8.318210 9.928538 5.628260 7.126439 46 H 2.444731 5.690074 7.832439 5.650219 4.780747 47 H 5.840296 9.688286 11.446217 3.484484 8.901465 48 H 4.840814 7.570512 9.703775 3.489457 7.181998 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530059 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157090 3.091454 1.391306 3.844195 4.480139 17 C 3.563013 3.644045 1.393744 3.627396 4.918468 18 C 3.675400 4.422628 5.905071 4.278555 2.219603 19 C 4.432174 4.393482 2.446658 4.862196 5.814056 20 C 4.733291 4.804578 2.435015 4.684628 6.165406 21 C 4.900760 2.535537 3.615901 6.121883 5.427471 22 C 3.916007 4.576058 6.192783 4.752216 2.437116 23 C 5.060806 5.081191 2.790246 5.191196 6.517451 24 C 4.939408 5.530802 7.036636 5.330401 3.584173 25 C 5.646420 3.479898 4.221156 6.572851 6.157393 26 C 6.166615 6.682066 8.333406 6.593468 4.727564 27 C 5.211154 5.747944 7.034579 5.380206 4.114442 28 C 7.354626 7.797352 9.430512 7.667576 5.972634 29 C 6.571051 7.010650 8.300545 6.648648 5.498389 30 C 7.532646 7.944734 9.420319 7.695667 6.299093 31 C 8.911414 9.267270 10.721592 9.006359 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141510 2.579860 34 H 2.758332 1.088596 2.834564 4.233023 3.100832 35 H 2.162071 4.168415 3.552925 1.089489 2.739092 36 H 2.173475 4.245183 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716924 38 H 3.223482 2.416014 2.742489 3.769920 3.755742 39 H 3.750595 3.880415 2.126387 3.626162 4.949023 40 H 5.142541 5.073631 3.421957 5.642332 6.450193 41 H 5.617360 5.715872 3.420722 5.387364 7.026754 42 H 5.086881 2.874597 3.923980 6.397659 5.602762 43 H 4.950645 5.457021 7.195030 5.791831 3.496424 44 H 6.496964 4.463366 5.019273 7.290405 7.000792 45 H 6.353420 6.877698 8.607170 6.892746 4.857005 46 H 4.553369 5.128230 6.179837 4.627162 3.701623 47 H 8.295343 8.709846 10.418286 8.638892 6.870422 48 H 7.031980 7.427547 8.542445 6.982287 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821511 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151902 2.420551 0.000000 21 C 3.729303 4.310789 6.798870 4.487941 4.987966 22 C 6.646704 7.297451 1.365057 7.992971 8.555847 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898370 7.798470 1.474481 9.249588 9.165308 25 C 4.861961 4.345262 7.250918 5.529785 5.066678 26 C 9.112476 9.156478 2.509590 10.475898 10.518599 27 C 8.083745 7.567638 2.480818 9.389369 8.941256 28 C 10.302022 10.145718 3.778049 11.659427 11.522391 29 C 9.400997 8.732653 3.759062 10.690209 10.097043 30 C 10.435961 9.960623 4.269543 11.761421 11.335898 31 C 11.783972 11.180488 5.703928 13.095592 12.546963 32 H 2.732620 3.834490 4.309851 3.952150 4.793983 33 H 4.128556 4.489984 3.600777 5.458341 5.742154 34 H 2.888379 4.132007 4.740906 4.163704 5.122262 35 H 4.573335 3.848961 4.086575 5.597081 5.005709 36 H 3.398188 2.998785 5.344251 4.179510 3.846828 37 H 4.559788 4.625176 4.298081 5.519353 5.571662 38 H 4.022774 2.918536 4.926466 5.081359 4.236781 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927927 3.393704 1.083075 42 H 3.660734 4.801606 7.060741 4.346276 5.358919 43 H 7.565804 8.337006 2.207954 8.900168 9.581537 44 H 5.748230 4.895787 7.966430 6.310742 5.522877 45 H 9.241547 9.551478 2.739010 10.604795 10.885627 46 H 7.313478 6.601703 2.664370 8.576658 7.966126 47 H 11.237171 11.178205 4.653450 12.602196 12.552807 48 H 9.734391 8.808996 4.626269 10.970987 10.142663 21 22 23 24 25 21 C 0.000000 22 C 6.868482 0.000000 23 C 5.043298 8.835297 0.000000 24 C 7.775678 2.538228 9.791871 0.000000 25 C 2.087989 7.680918 5.595093 7.925382 0.000000 26 C 8.844650 3.029941 11.092068 1.398755 9.069828 27 C 7.889322 3.766731 9.742793 1.398227 7.678798 28 C 9.864744 4.410948 12.192864 2.419303 9.875349 29 C 9.015332 4.948619 10.974857 2.418632 8.610497 30 C 9.945705 5.212616 12.144160 2.795256 9.669883 31 C 11.167853 6.623558 13.418111 4.229660 10.739303 32 H 4.940912 4.218813 4.815523 5.690456 6.035511 33 H 3.203848 3.832654 6.120532 4.605639 3.871771 34 H 2.648081 4.578730 5.108099 5.994955 4.136968 35 H 6.393205 4.854224 5.749667 4.886781 6.519108 36 H 6.153586 5.777895 4.341763 6.391552 6.577657 37 H 7.003248 4.628232 5.943325 5.360812 7.591878 38 H 3.702623 5.675465 5.133697 5.598719 3.171078 39 H 4.708100 7.286802 3.369637 7.427939 4.306936 40 H 4.986897 8.486818 2.159289 9.959136 6.266785 41 H 5.781222 9.433179 2.138943 9.846522 5.544524 42 H 1.080659 6.923239 5.139249 8.155130 3.146952 43 H 7.607679 1.079181 9.805852 2.942461 8.489457 44 H 3.132014 8.509045 6.182854 8.500625 1.080530 45 H 9.029366 2.734900 11.337354 2.159062 9.482206 46 H 7.255555 4.024916 8.833453 2.140989 6.933607 47 H 10.735221 5.073699 13.185207 3.402323 10.807073 48 H 9.313872 5.888657 11.124727 3.401640 8.674965 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809183 6.133860 8.073761 7.510999 8.384839 33 H 5.709540 4.866195 6.793940 6.100024 6.965733 34 H 7.037241 6.422710 8.245241 7.725943 8.553216 35 H 6.208902 4.685920 7.148660 5.868554 7.006709 36 H 7.673312 6.362418 8.730117 7.598682 8.701636 37 H 6.500670 5.568111 7.600463 6.816494 7.742304 38 H 6.934343 5.214849 7.774853 6.282974 7.495177 39 H 8.815329 7.018267 9.696783 8.090670 9.378242 40 H 11.126204 10.208093 12.358847 11.536338 12.551062 41 H 11.224215 9.494984 12.156479 10.573961 11.864482 42 H 9.154275 8.433667 10.255808 9.616291 10.469792 43 H 2.921017 4.307791 4.254798 5.307933 5.290337 44 H 9.644579 8.103672 10.338522 8.912640 10.006155 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282776 3.277208 0.000000 34 H 9.915880 2.613038 1.778631 0.000000 35 H 8.253160 3.057151 4.231624 4.726589 0.000000 36 H 9.984708 2.502766 4.713978 4.540446 1.774279 37 H 9.057395 2.480724 4.851979 4.875153 1.772862 38 H 8.660207 4.038193 2.586019 3.467529 3.459954 39 H 10.528911 4.291897 4.529119 4.591817 3.529988 40 H 13.912174 4.480256 6.133127 4.639564 6.470638 41 H 13.013100 5.771310 6.598838 6.124991 5.566022 42 H 11.739099 4.899322 3.588778 2.548363 6.825079 43 H 6.630677 5.153876 4.677152 5.364087 5.908648 44 H 10.977147 6.968154 4.766738 5.188992 7.119654 45 H 4.581281 6.841841 5.931361 7.069450 6.667566 46 H 4.598914 5.560671 4.360330 5.905494 3.837990 47 H 2.670947 8.953427 7.691421 9.091699 8.164410 48 H 2.672875 8.037517 6.577266 8.241532 6.090436 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128716 4.680015 2.435973 0.000000 40 H 4.990796 6.172176 6.056497 4.945695 0.000000 41 H 4.505579 6.271626 4.790547 2.501494 4.290933 42 H 6.420796 7.176781 4.530113 5.371923 4.624069 43 H 6.813192 5.588194 6.670858 8.347797 9.325431 44 H 7.261057 8.340703 3.696197 4.694888 7.081793 45 H 7.979266 6.701807 7.471897 9.321982 11.165771 46 H 5.535828 4.965149 4.288202 5.996090 9.448545 47 H 9.713327 8.509025 8.810367 10.755604 13.263504 48 H 7.846719 7.236201 6.354805 8.060426 11.875661 41 42 43 44 45 41 H 0.000000 42 H 6.240406 0.000000 43 H 10.477866 7.589882 0.000000 44 H 5.812860 4.161988 9.319727 0.000000 45 H 11.661206 9.215290 2.264140 10.139343 0.000000 46 H 8.474629 7.866926 4.773347 7.333203 4.286455 47 H 13.207978 11.078342 4.708011 11.277583 2.455116 48 H 10.516651 10.007056 6.327852 8.855579 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988109764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 -0.000000941 -0.000000632 2 9 0.000000119 -0.000000832 -0.000000228 3 9 0.000000096 0.000000211 -0.000000041 4 8 -0.000000106 0.000000450 0.000000311 5 7 0.000000073 -0.000000300 0.000000842 6 7 -0.000000084 -0.000000066 -0.000000416 7 7 -0.000000438 -0.000000132 0.000001242 8 7 -0.000000363 -0.000000493 0.000001604 9 7 -0.000000147 0.000001014 0.000000064 10 6 0.000000026 0.000000046 -0.000000065 11 6 0.000000143 -0.000000203 -0.000000530 12 6 -0.000000044 -0.000000345 0.000000502 13 6 0.000000070 0.000000054 0.000000074 14 6 0.000000091 0.000000359 -0.000000878 15 6 0.000000170 -0.000000316 -0.000000634 16 6 -0.000000022 -0.000000397 -0.000000137 17 6 -0.000000071 0.000000506 0.000000086 18 6 0.000000074 -0.000000307 -0.000000599 19 6 0.000000154 -0.000000313 -0.000000118 20 6 -0.000000063 0.000000558 0.000000081 21 6 0.000000040 -0.000000719 0.000001333 22 6 0.000000143 -0.000000802 -0.000000554 23 6 -0.000000170 0.000000128 -0.000000123 24 6 0.000000076 -0.000000023 -0.000000349 25 6 0.000000103 0.000000203 0.000001539 26 6 0.000000036 -0.000000318 -0.000000438 27 6 -0.000000056 0.000000529 -0.000000105 28 6 0.000000116 -0.000000042 -0.000000314 29 6 -0.000000182 0.000000841 -0.000000128 30 6 -0.000000100 0.000000487 -0.000000074 31 6 0.000000080 0.000000876 -0.000000106 32 1 0.000000108 -0.000000454 -0.000000710 33 1 -0.000000034 -0.000000482 0.000000433 34 1 0.000000112 -0.000000810 0.000000234 35 1 0.000000011 0.000000630 -0.000000775 36 1 0.000000049 0.000000441 -0.000000938 37 1 0.000000137 0.000000222 -0.000001310 38 1 -0.000000158 0.000000445 0.000000532 39 1 -0.000000127 0.000000847 0.000000143 40 1 0.000000086 -0.000000657 -0.000000262 41 1 -0.000000122 0.000000942 0.000000135 42 1 0.000000026 -0.000001095 0.000001073 43 1 0.000000226 -0.000001104 -0.000000588 44 1 -0.000000278 0.000000333 0.000001866 45 1 0.000000147 -0.000000693 -0.000000620 46 1 -0.000000086 0.000000718 -0.000000083 47 1 0.000000082 -0.000000209 -0.000000440 48 1 -0.000000123 0.000001213 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000087 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 74 76 119 149 DE= -2.68D-11 DEPred=-2.12D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00179 0.00323 0.00331 0.00502 0.00640 Eigenvalues --- 0.00942 0.01067 0.01220 0.01576 0.01769 Eigenvalues --- 0.01861 0.01993 0.02045 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02207 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02384 0.02458 0.02541 Eigenvalues --- 0.02676 0.02968 0.03246 0.03972 0.04975 Eigenvalues --- 0.05179 0.05250 0.05494 0.05608 0.05689 Eigenvalues --- 0.05855 0.06132 0.06611 0.06706 0.07533 Eigenvalues --- 0.08416 0.08625 0.09190 0.09449 0.12621 Eigenvalues --- 0.14229 0.15436 0.15896 0.15987 0.16002 Eigenvalues --- 0.16003 0.16006 0.16023 0.16027 0.16039 Eigenvalues --- 0.16093 0.16170 0.16252 0.16910 0.17505 Eigenvalues --- 0.18301 0.19740 0.21860 0.22027 0.22228 Eigenvalues --- 0.22890 0.23133 0.23522 0.24147 0.24242 Eigenvalues --- 0.24524 0.24895 0.24983 0.25160 0.25475 Eigenvalues --- 0.25747 0.26002 0.26407 0.27528 0.27732 Eigenvalues --- 0.28857 0.29082 0.29593 0.30911 0.32277 Eigenvalues --- 0.32848 0.32905 0.34517 0.34658 0.34719 Eigenvalues --- 0.34786 0.34909 0.35103 0.35273 0.35463 Eigenvalues --- 0.35534 0.35603 0.35630 0.35672 0.35734 Eigenvalues --- 0.35881 0.35907 0.36051 0.36140 0.36668 Eigenvalues --- 0.37723 0.40914 0.42522 0.43009 0.43136 Eigenvalues --- 0.43534 0.44677 0.45755 0.46532 0.46932 Eigenvalues --- 0.47305 0.47625 0.48022 0.48164 0.48887 Eigenvalues --- 0.49694 0.50002 0.51388 0.52256 0.52583 Eigenvalues --- 0.53879 0.54576 0.56739 0.57466 0.62355 Eigenvalues --- 0.64247 0.67922 1.30867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.87101193D-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: 0.14326 0.85674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 0.00000 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0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 -0.00000 0.00000 -3.13489 D102 0.01526 0.00000 0.00000 0.00000 0.00000 0.01526 D103 0.00575 -0.00000 0.00000 -0.00000 0.00000 0.00575 D104 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 0.00000 -0.00000 -0.00428 D107 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13033 0.00000 -0.00000 -0.00000 -0.00000 3.13033 D112 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.254701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759738 2.566656 2 9 0 -3.543445 -1.055040 1.754639 3 9 0 -7.013408 -1.082245 -1.381417 4 8 0 -0.862332 0.244500 -1.287205 5 7 0 -2.099033 2.037826 0.691508 6 7 0 1.536904 -1.035413 0.247042 7 7 0 -1.809554 2.731380 -0.433485 8 7 0 -3.459862 3.749807 0.708024 9 7 0 8.612184 1.017396 -1.643669 10 6 0 -1.548993 -0.227371 -0.153784 11 6 0 -0.892896 -1.582423 0.254254 12 6 0 -1.400891 0.801079 0.990630 13 6 0 -3.031320 -0.457723 -0.478492 14 6 0 -0.803444 -2.536927 -0.940237 15 6 0 0.470512 -1.411106 0.874457 16 6 0 -3.957856 -0.859293 0.478589 17 6 0 -3.517295 -0.278504 -1.772413 18 6 0 2.641099 -0.991997 1.073305 19 6 0 -5.295856 -1.076212 0.211063 20 6 0 -4.853219 -0.484056 -2.093822 21 6 0 -3.086831 2.660092 1.352053 22 6 0 2.395863 -1.350541 2.367403 23 6 0 -5.720541 -0.879293 -1.091555 24 6 0 3.935185 -0.570503 0.506050 25 6 0 -2.652990 3.745248 -0.378242 26 6 0 5.119424 -0.637546 1.247400 27 6 0 3.985979 -0.089471 -0.805844 28 6 0 6.322541 -0.229778 0.699601 29 6 0 5.185214 0.319927 -1.363266 30 6 0 6.361207 0.252924 -0.611912 31 6 0 7.606809 0.675992 -1.183756 32 1 0 -1.543579 -2.021508 1.015002 33 1 0 -0.341155 1.025298 1.121061 34 1 0 -1.805796 0.414204 1.924130 35 1 0 -0.140021 -2.123257 -1.699007 36 1 0 -1.788605 -2.697611 -1.382222 37 1 0 -0.408839 -3.503363 -0.619153 38 1 0 -1.035540 1.201936 -1.363718 39 1 0 -2.814127 0.022726 -2.538473 40 1 0 -5.978576 -1.386738 0.991339 41 1 0 -5.223749 -0.343208 -3.101750 42 1 0 -3.491601 2.291158 2.283649 43 1 0 3.081597 -1.391255 3.199715 44 1 0 -2.680980 4.504545 -1.146505 45 1 0 5.108571 -1.019189 2.262009 46 1 0 3.068394 -0.041479 -1.378795 47 1 0 7.236013 -0.285919 1.280224 48 1 0 5.216780 0.693487 -2.380297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629857 4.257932 6.293239 0.000000 5 N 5.098610 3.575247 6.179235 2.942916 0.000000 6 N 2.557510 5.299356 8.704131 3.122247 4.781462 7 N 5.972391 4.704385 6.520920 2.794752 1.352932 8 N 7.172556 4.918226 6.351549 4.797425 2.187009 9 N 9.349652 12.790731 15.768208 9.512670 11.010200 10 C 3.871286 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091067 6.355018 2.390539 3.840854 12 C 3.691014 2.935885 6.377606 2.405901 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909609 14 C 3.909408 4.118974 6.393308 2.803603 5.026878 15 C 1.748576 4.124725 7.823437 3.031549 4.304784 16 C 5.218950 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611618 3.608557 2.749143 3.667119 18 C 2.536731 6.222280 9.962093 4.401700 5.638656 19 C 6.514862 2.335384 2.342224 4.862635 4.488623 20 C 7.391053 4.105140 2.351971 4.136255 4.658701 21 C 5.970943 3.764674 6.074121 4.212975 1.341372 22 C 1.717605 5.978142 10.132128 5.149384 5.873138 23 C 7.476084 3.587680 1.340416 4.990329 4.980383 24 C 3.983940 7.597609 11.121874 5.186151 6.576440 25 C 7.105444 5.327743 6.582119 4.035828 2.089622 26 C 4.709789 8.687744 12.422320 6.556191 7.718339 27 C 4.970126 8.011281 11.059086 4.883581 6.617766 28 C 6.082374 9.956498 13.524232 7.469588 8.721525 29 C 6.287469 9.370237 12.278956 6.048494 7.761026 30 C 6.764313 10.267106 13.463103 7.255041 8.744166 31 C 8.194886 11.660138 14.726887 8.480758 9.978706 32 H 2.772962 2.341066 6.045168 3.301370 4.109911 33 H 3.318784 3.870903 7.431224 2.584766 2.073611 34 H 3.408547 2.281848 6.347064 3.351358 2.059488 35 H 4.370567 4.965083 6.959024 2.509499 5.183329 36 H 4.781773 3.951886 5.468818 3.085940 5.178908 37 H 3.809022 4.631947 7.075535 3.833853 5.939644 38 H 5.231699 4.594309 6.399430 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329025 3.873598 40 H 6.910528 2.573424 2.606447 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460951 42 H 5.864587 3.388152 6.100465 4.883939 2.130337 43 H 2.453820 6.789144 11.090148 6.193765 6.699898 44 H 8.045468 6.330044 7.073707 4.634141 3.130760 45 H 4.441693 8.666954 12.657839 7.060136 7.985072 46 H 4.893058 7.386619 10.135380 3.942180 5.942388 47 H 6.784519 10.817270 14.517729 8.512123 9.637918 48 H 7.108818 9.843606 12.398728 6.192902 8.047630 6 7 8 9 10 6 N 0.000000 7 N 5.084351 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630847 12.598842 0.000000 10 C 3.215020 2.983342 4.495784 10.344985 0.000000 11 C 2.490623 4.463423 5.935310 10.035323 1.559848 12 C 3.543482 2.433346 3.607524 10.356061 1.545744 13 C 4.661416 3.415424 4.392583 11.794270 1.534859 14 C 3.023475 5.387403 7.021136 10.088710 2.551157 15 C 1.293053 4.906078 6.489266 8.861456 2.556738 16 C 5.502456 4.282524 4.641599 12.885334 2.569405 17 C 5.495092 3.710594 4.731084 12.199188 2.548880 18 C 1.379798 5.995187 7.735623 6.861011 4.432524 19 C 6.832976 5.202643 5.187322 14.186500 3.859096 20 C 6.827687 4.728599 5.264730 13.556329 3.840253 21 C 6.021356 2.196512 1.319623 12.187688 3.601379 22 C 2.309339 6.495582 7.940819 7.767783 4.814539 23 C 7.381512 5.363379 5.456896 14.468215 4.325069 24 C 2.456619 6.692323 8.566948 5.386746 5.534377 25 C 6.387559 1.319986 1.353158 11.659615 4.129272 26 C 3.740784 7.885796 9.651111 4.826643 6.826371 27 C 2.828665 6.456319 8.513072 4.829998 5.574954 28 C 4.874031 8.728305 10.560899 3.505542 7.917659 29 C 4.211912 7.456968 9.528466 3.508449 6.863813 30 C 5.066706 8.540253 10.508274 2.591493 7.937999 31 C 6.466826 9.667235 11.640378 1.157089 9.257734 32 H 3.324382 4.975821 6.088879 10.928997 2.141265 33 H 2.921908 2.735603 4.161716 9.370489 2.157146 34 H 4.010942 3.305702 3.916771 11.028478 2.189815 35 H 2.789729 5.287380 7.162962 9.298809 2.822641 36 H 4.059115 5.511305 6.980790 11.047445 2.769217 37 H 3.259906 6.392848 7.979889 10.142275 3.499807 38 H 3.770643 1.950290 4.081801 9.653548 1.941776 39 H 5.273540 3.574485 4.984761 11.504374 2.711061 40 H 7.560413 6.030735 5.727851 15.020433 4.719814 41 H 7.576278 5.313140 5.863314 13.978923 4.712511 42 H 6.363938 3.225817 2.147385 12.788585 4.007217 43 H 3.351265 7.356604 8.685030 7.736107 5.834633 44 H 7.100961 2.100451 2.148387 11.829748 4.965674 45 H 4.100873 8.318228 9.928557 5.628260 7.126443 46 H 2.444732 5.690056 7.832420 5.650219 4.780740 47 H 5.840295 9.688301 11.446233 3.484483 8.901469 48 H 4.840815 7.570499 9.703759 3.489457 7.181993 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844195 4.480140 17 C 3.563012 3.644046 1.393744 3.627393 4.918467 18 C 3.675400 4.422628 5.905071 4.278555 2.219603 19 C 4.432174 4.393483 2.446658 4.862195 5.814056 20 C 4.733289 4.804580 2.435015 4.684625 6.165404 21 C 4.900760 2.535537 3.615902 6.121883 5.427471 22 C 3.916007 4.576059 6.192783 4.752216 2.437116 23 C 5.060805 5.081192 2.790246 5.191193 6.517451 24 C 4.939408 5.530801 7.036635 5.330400 3.584173 25 C 5.646420 3.479898 4.221155 6.572851 6.157394 26 C 6.166614 6.682072 8.333407 6.593464 4.727564 27 C 5.211155 5.747936 7.034576 5.380211 4.114442 28 C 7.354626 7.797357 9.430514 7.667572 5.972634 29 C 6.571052 7.010643 8.300542 6.648653 5.498389 30 C 7.532646 7.944733 9.420318 7.695667 6.299093 31 C 8.911414 9.267269 10.721591 9.006359 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579861 34 H 2.758332 1.088596 2.834566 4.233023 3.100831 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716923 38 H 3.223482 2.416014 2.742487 3.769920 3.755743 39 H 3.750594 3.880417 2.126387 3.626159 4.949022 40 H 5.142541 5.073632 3.421957 5.642332 6.450193 41 H 5.617358 5.715874 3.420722 5.387360 7.026752 42 H 5.086879 2.874596 3.923981 6.397658 5.602760 43 H 4.950645 5.457022 7.195030 5.791831 3.496424 44 H 6.496964 4.463366 5.019271 7.290405 7.000794 45 H 6.353418 6.877709 8.607173 6.892737 4.857004 46 H 4.553370 5.128215 6.179832 4.627173 3.701623 47 H 8.295342 8.709853 10.418288 8.638886 6.870422 48 H 7.031981 7.427536 8.542441 6.982295 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729302 4.310792 6.798870 4.487941 4.987970 22 C 6.646705 7.297450 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898370 7.798469 1.474481 9.249587 9.165307 25 C 4.861957 4.345263 7.250921 5.529782 5.066679 26 C 9.112478 9.156478 2.509590 10.475899 10.518599 27 C 8.083743 7.567635 2.480818 9.389367 8.941253 28 C 10.302024 10.145718 3.778049 11.659428 11.522390 29 C 9.400995 8.732650 3.759062 10.690207 10.097041 30 C 10.435961 9.960621 4.269542 11.761420 11.335896 31 C 11.783971 11.180486 5.703928 13.095591 12.546961 32 H 2.732620 3.834488 4.309851 3.952149 4.793981 33 H 4.128556 4.489984 3.600778 5.458342 5.742155 34 H 2.888381 4.132010 4.740905 4.163707 5.122265 35 H 4.573335 3.848959 4.086574 5.597080 5.005706 36 H 3.398188 2.998783 5.344250 4.179509 3.846824 37 H 4.559788 4.625173 4.298080 5.519353 5.571659 38 H 4.022772 2.918534 4.926469 5.081357 4.236779 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660734 4.801610 7.060740 4.346277 5.358924 43 H 7.565805 8.337005 2.207954 8.900169 9.581537 44 H 5.748226 4.895787 7.966433 6.310738 5.522877 45 H 9.241550 9.551479 2.739010 10.604797 10.885628 46 H 7.313473 6.601698 2.664370 8.576654 7.966122 47 H 11.237174 11.178206 4.653450 12.602198 12.552807 48 H 9.734387 8.808992 4.626269 10.970984 10.142660 21 22 23 24 25 21 C 0.000000 22 C 6.868482 0.000000 23 C 5.043301 8.835297 0.000000 24 C 7.775678 2.538228 9.791871 0.000000 25 C 2.087989 7.680921 5.595092 7.925385 0.000000 26 C 8.844659 3.029942 11.092068 1.398755 9.069841 27 C 7.889312 3.766730 9.742791 1.398227 7.678790 28 C 9.864752 4.410949 12.192864 2.419303 9.875360 29 C 9.015323 4.948618 10.974855 2.418632 8.610490 30 C 9.945704 5.212616 12.144159 2.795256 9.669885 31 C 11.167852 6.623558 13.418110 4.229660 10.739305 32 H 4.940911 4.218814 4.815521 5.690457 6.035510 33 H 3.203848 3.832656 6.120533 4.605638 3.871771 34 H 2.648081 4.578729 5.108103 5.994953 4.136968 35 H 6.393206 4.854223 5.749665 4.886780 6.519109 36 H 6.153587 5.777894 4.341761 6.391552 6.577657 37 H 7.003248 4.628230 5.943323 5.360811 7.591878 38 H 3.702624 5.675467 5.133695 5.598721 3.171079 39 H 4.708105 7.286801 3.369637 7.427937 4.306940 40 H 4.986896 8.486819 2.159289 9.959136 6.266781 41 H 5.781227 9.433178 2.138943 9.846520 5.544526 42 H 1.080659 6.923238 5.139254 8.155128 3.146952 43 H 7.607679 1.079181 9.805852 2.942461 8.489459 44 H 3.132014 8.509049 6.182851 8.500629 1.080530 45 H 9.029382 2.734901 11.337355 2.159062 9.482226 46 H 7.255537 4.024915 8.833449 2.140989 6.933588 47 H 10.735234 5.073700 13.185208 3.402323 10.807090 48 H 9.313856 5.888656 11.124723 3.401640 8.674949 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133861 8.073761 7.511000 8.384839 33 H 5.709548 4.866185 6.793945 6.100015 6.965731 34 H 7.037245 6.422702 8.245244 7.725935 8.553213 35 H 6.208897 4.685926 7.148656 5.868559 7.006709 36 H 7.673307 6.362423 8.730113 7.598687 8.701636 37 H 6.500663 5.568118 7.600457 6.816500 7.742304 38 H 6.934350 5.214844 7.774860 6.282970 7.495178 39 H 8.815329 7.018264 9.696782 8.090667 9.378240 40 H 11.126206 10.208091 12.358849 11.536337 12.551062 41 H 11.224214 9.494981 12.156478 10.573958 11.864480 42 H 9.154281 8.433657 10.255814 9.616281 10.469790 43 H 2.921018 4.307789 4.254799 5.307931 5.290336 44 H 9.644594 8.103664 10.338536 8.912633 10.006159 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282773 3.277209 0.000000 34 H 9.915878 2.613037 1.778631 0.000000 35 H 8.253160 3.057151 4.231623 4.726588 0.000000 36 H 9.984708 2.502766 4.713978 4.540447 1.774279 37 H 9.057395 2.480725 4.851979 4.875153 1.772862 38 H 8.660208 4.038193 2.586020 3.467530 3.459954 39 H 10.528909 4.291895 4.529120 4.591820 3.529984 40 H 13.912174 4.480256 6.133128 4.639567 6.470637 41 H 13.013098 5.771308 6.598838 6.124994 5.566018 42 H 11.739096 4.899320 3.588777 2.548362 6.825078 43 H 6.630676 5.153877 4.677154 5.364086 5.908648 44 H 10.977150 6.968153 4.766738 5.188991 7.119655 45 H 4.581281 6.841839 5.931375 7.069459 6.667558 46 H 4.598915 5.560672 4.360312 5.905480 3.838003 47 H 2.670947 8.953426 7.691430 9.091705 8.164405 48 H 2.672875 8.037518 6.577252 8.241520 6.090444 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128713 4.680011 2.435971 0.000000 40 H 4.990795 6.172177 6.056495 4.945695 0.000000 41 H 4.505575 6.271621 4.790546 2.501493 4.290932 42 H 6.420796 7.176779 4.530114 5.371928 4.624070 43 H 6.813192 5.588193 6.670860 8.347796 9.325432 44 H 7.261057 8.340703 3.696198 4.694890 7.081788 45 H 7.979258 6.701793 7.471907 9.321982 11.165774 46 H 5.535837 4.965164 4.288191 5.996085 9.448541 47 H 9.713321 8.509015 8.810376 10.755604 13.263507 48 H 7.846726 7.236212 6.354797 8.060422 11.875658 41 42 43 44 45 41 H 0.000000 42 H 6.240412 0.000000 43 H 10.477865 7.589880 0.000000 44 H 5.812862 4.161989 9.319731 0.000000 45 H 11.661205 9.215304 2.264143 10.139365 0.000000 46 H 8.474625 7.866908 4.773345 7.333185 4.286455 47 H 13.207977 11.078353 4.708013 11.277602 2.455117 48 H 10.516647 10.007040 6.327850 8.855564 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988522958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1448 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000000963 -0.000000693 2 9 0.000000120 -0.000000845 -0.000000247 3 9 0.000000004 0.000000207 -0.000000068 4 8 -0.000000092 0.000000436 0.000000189 5 7 -0.000000076 -0.000000342 0.000000908 6 7 -0.000000072 -0.000000070 -0.000000392 7 7 -0.000000191 0.000000034 0.000001250 8 7 -0.000000203 -0.000000417 0.000001658 9 7 -0.000000142 0.000001022 0.000000058 10 6 0.000000025 -0.000000023 0.000000068 11 6 0.000000120 -0.000000153 -0.000000509 12 6 -0.000000004 -0.000000411 0.000000421 13 6 0.000000043 0.000000045 -0.000000003 14 6 0.000000085 0.000000326 -0.000000903 15 6 0.000000196 -0.000000295 -0.000000588 16 6 0.000000031 -0.000000400 -0.000000046 17 6 -0.000000091 0.000000525 0.000000054 18 6 0.000000038 -0.000000282 -0.000000563 19 6 0.000000048 -0.000000329 -0.000000181 20 6 -0.000000114 0.000000569 0.000000081 21 6 0.000000003 -0.000000760 0.000001209 22 6 0.000000158 -0.000000829 -0.000000529 23 6 0.000000009 0.000000156 -0.000000051 24 6 0.000000075 -0.000000017 -0.000000349 25 6 -0.000000135 0.000000045 0.000001545 26 6 0.000000137 -0.000000232 -0.000000435 27 6 -0.000000042 0.000000499 -0.000000211 28 6 0.000000032 0.000000042 -0.000000367 29 6 -0.000000037 0.000000753 -0.000000064 30 6 -0.000000043 0.000000516 -0.000000122 31 6 -0.000000094 0.000000809 -0.000000036 32 1 0.000000133 -0.000000463 -0.000000693 33 1 -0.000000028 -0.000000466 0.000000444 34 1 0.000000072 -0.000000829 0.000000253 35 1 0.000000016 0.000000641 -0.000000778 36 1 0.000000051 0.000000444 -0.000000937 37 1 0.000000129 0.000000222 -0.000001311 38 1 -0.000000124 0.000000494 0.000000536 39 1 -0.000000111 0.000000857 0.000000157 40 1 0.000000113 -0.000000666 -0.000000245 41 1 -0.000000120 0.000000959 0.000000139 42 1 -0.000000012 -0.000001055 0.000001072 43 1 0.000000234 -0.000001104 -0.000000601 44 1 -0.000000269 0.000000333 0.000001893 45 1 0.000000133 -0.000000630 -0.000000570 46 1 -0.000000070 0.000000650 -0.000000118 47 1 0.000000048 -0.000000145 -0.000000395 48 1 -0.000000141 0.000001138 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000523 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 0.000000029 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 74 76 119 150 DE= 3.59D-11 DEPred=-2.25D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00274 0.00308 0.00329 0.00454 0.00612 Eigenvalues --- 0.00858 0.01037 0.01219 0.01577 0.01713 Eigenvalues --- 0.01859 0.01999 0.02047 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02273 0.02304 Eigenvalues --- 0.02308 0.02317 0.02376 0.02404 0.02541 Eigenvalues --- 0.02630 0.02967 0.03194 0.03973 0.04968 Eigenvalues --- 0.05131 0.05219 0.05494 0.05607 0.05691 Eigenvalues --- 0.05856 0.06128 0.06605 0.06772 0.07476 Eigenvalues --- 0.08331 0.08630 0.09263 0.09454 0.12641 Eigenvalues --- 0.14229 0.15447 0.15822 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16024 0.16026 0.16040 Eigenvalues --- 0.16084 0.16165 0.16218 0.16892 0.17510 Eigenvalues --- 0.18225 0.19710 0.21861 0.22058 0.22229 Eigenvalues --- 0.22883 0.23134 0.23542 0.24144 0.24268 Eigenvalues --- 0.24473 0.24890 0.24990 0.25174 0.25493 Eigenvalues --- 0.25740 0.26000 0.26420 0.27520 0.27615 Eigenvalues --- 0.28860 0.29128 0.29607 0.30896 0.32293 Eigenvalues --- 0.32883 0.32894 0.34514 0.34658 0.34713 Eigenvalues --- 0.34787 0.34914 0.35105 0.35297 0.35468 Eigenvalues --- 0.35536 0.35604 0.35631 0.35675 0.35735 Eigenvalues --- 0.35880 0.35910 0.36044 0.36147 0.36721 Eigenvalues --- 0.37814 0.40957 0.42553 0.42995 0.43137 Eigenvalues --- 0.43542 0.44695 0.45786 0.46531 0.46918 Eigenvalues --- 0.47289 0.47591 0.48019 0.48162 0.48831 Eigenvalues --- 0.49698 0.49986 0.51409 0.52298 0.52599 Eigenvalues --- 0.53831 0.54747 0.56738 0.58066 0.62598 Eigenvalues --- 0.64269 0.67948 1.30863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.66655353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79773 0.20227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90836 A14 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 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1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 -0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A74 2.10355 0.00000 -0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 -0.00000 0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 0.00000 0.00000 -0.00000 0.00000 3.12450 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13125 -0.00000 0.00000 0.00000 0.00000 3.13125 D5 -2.79978 0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 -0.00000 -0.00000 1.40387 D8 3.11045 0.00000 -0.00000 0.00000 0.00000 3.11045 D9 0.00171 0.00000 -0.00000 0.00000 -0.00000 0.00171 D10 -0.99011 -0.00000 -0.00000 0.00000 0.00000 -0.99011 D11 1.09651 -0.00000 -0.00000 0.00000 0.00000 1.09651 D12 -3.12425 -0.00000 -0.00000 0.00000 0.00000 -3.12425 D13 2.11075 -0.00000 -0.00000 0.00000 0.00000 2.11075 D14 -2.08582 0.00000 0.00000 0.00000 0.00000 -2.08582 D15 -0.02340 -0.00000 -0.00000 0.00000 0.00000 -0.02340 D16 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D18 -3.11066 -0.00000 -0.00000 -0.00000 -0.00000 -3.11066 D19 0.03582 -0.00000 -0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 -0.00000 -0.00000 0.00000 -0.00000 -3.12295 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 -0.00000 0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 -0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 -0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 -0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 -0.00000 0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 -0.00000 0.00000 0.00000 -3.05642 D43 1.14112 -0.00000 -0.00000 0.00000 0.00000 1.14112 D44 -0.96059 0.00000 -0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 -0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 -0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 -0.00000 0.00000 0.00000 1.14869 D48 -3.08334 -0.00000 -0.00000 0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 -0.00000 0.00000 -0.00000 0.06541 D50 1.14232 -0.00000 -0.00000 0.00000 0.00000 1.14232 D51 -1.99211 -0.00000 -0.00000 0.00000 -0.00000 -1.99211 D52 -0.97507 0.00000 -0.00000 0.00000 -0.00000 -0.97507 D53 2.17368 0.00000 -0.00000 0.00000 -0.00000 2.17368 D54 1.12245 -0.00000 0.00000 -0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 0.00000 -1.02951 D63 1.94782 -0.00000 -0.00000 -0.00000 -0.00000 1.94781 D64 -1.22015 -0.00000 -0.00000 -0.00000 -0.00000 -1.22015 D65 -2.15828 -0.00000 -0.00000 -0.00000 -0.00000 -2.15828 D66 0.95695 -0.00000 -0.00000 -0.00000 -0.00000 0.95695 D67 -0.09074 -0.00000 -0.00000 -0.00000 -0.00000 -0.09074 D68 3.02448 -0.00000 -0.00000 -0.00000 -0.00000 3.02448 D69 0.00246 -0.00000 -0.00000 0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 0.00000 0.00543 D75 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 -0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 -0.00000 -0.00000 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0.00000 -3.14024 D97 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 -0.00000 0.00000 -0.00000 -3.13489 D102 0.01526 -0.00000 -0.00000 -0.00000 -0.00000 0.01526 D103 0.00575 0.00000 -0.00000 -0.00000 -0.00000 0.00575 D104 -3.12728 -0.00000 -0.00000 -0.00000 -0.00000 -3.12728 D105 3.13584 0.00000 0.00000 -0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00000 0.00000 -0.00428 D107 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 -0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13033 -0.00000 0.00000 0.00000 0.00000 3.13033 D112 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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=-1.693578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759735 2.566656 2 9 0 -3.543446 -1.055041 1.754638 3 9 0 -7.013407 -1.082246 -1.381419 4 8 0 -0.862332 0.244502 -1.287204 5 7 0 -2.099035 2.037826 0.691510 6 7 0 1.536904 -1.035412 0.247042 7 7 0 -1.809557 2.731380 -0.433483 8 7 0 -3.459865 3.749807 0.708027 9 7 0 8.612186 1.017392 -1.643671 10 6 0 -1.548993 -0.227370 -0.153783 11 6 0 -0.892896 -1.582422 0.254254 12 6 0 -1.400892 0.801079 0.990632 13 6 0 -3.031320 -0.457723 -0.478493 14 6 0 -0.803443 -2.536925 -0.940237 15 6 0 0.470513 -1.411105 0.874457 16 6 0 -3.957856 -0.859294 0.478588 17 6 0 -3.517294 -0.278502 -1.772414 18 6 0 2.641099 -0.991997 1.073305 19 6 0 -5.295855 -1.076213 0.211061 20 6 0 -4.853218 -0.484056 -2.093823 21 6 0 -3.086833 2.660091 1.352055 22 6 0 2.395864 -1.350539 2.367403 23 6 0 -5.720540 -0.879293 -1.091556 24 6 0 3.935186 -0.570503 0.506049 25 6 0 -2.652993 3.745248 -0.378239 26 6 0 5.119424 -0.637542 1.247401 27 6 0 3.985980 -0.089476 -0.805847 28 6 0 6.322541 -0.229776 0.699602 29 6 0 5.185215 0.319921 -1.363268 30 6 0 6.361208 0.252922 -0.611913 31 6 0 7.606811 0.675989 -1.183757 32 1 0 -1.543578 -2.021507 1.015002 33 1 0 -0.341157 1.025299 1.121063 34 1 0 -1.805797 0.414204 1.924131 35 1 0 -0.140021 -2.123255 -1.699007 36 1 0 -1.788605 -2.697610 -1.382223 37 1 0 -0.408838 -3.503362 -0.619154 38 1 0 -1.035540 1.201938 -1.363717 39 1 0 -2.814126 0.022728 -2.538472 40 1 0 -5.978576 -1.386740 0.991337 41 1 0 -5.223748 -0.343207 -3.101752 42 1 0 -3.491603 2.291156 2.283652 43 1 0 3.081598 -1.391253 3.199715 44 1 0 -2.680984 4.504545 -1.146502 45 1 0 5.108570 -1.019182 2.262012 46 1 0 3.068397 -0.041486 -1.378799 47 1 0 7.236013 -0.285913 1.280226 48 1 0 5.216782 0.693478 -2.380301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415986 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629856 4.257932 6.293239 0.000000 5 N 5.098609 3.575247 6.179234 2.942916 0.000000 6 N 2.557510 5.299357 8.704131 3.122247 4.781464 7 N 5.972390 4.704385 6.520919 2.794752 1.352932 8 N 7.172554 4.918226 6.351549 4.797425 2.187009 9 N 9.349652 12.790733 15.768208 9.512671 11.010204 10 C 3.871285 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355018 2.390539 3.840854 12 C 3.691012 2.935885 6.377606 2.405901 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909609 14 C 3.909409 4.118974 6.393307 2.803603 5.026878 15 C 1.748576 4.124726 7.823437 3.031548 4.304784 16 C 5.218950 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611619 3.608557 2.749142 3.667118 18 C 2.536731 6.222281 9.962093 4.401700 5.638658 19 C 6.514862 2.335384 2.342224 4.862634 4.488623 20 C 7.391053 4.105141 2.351971 4.136254 4.658701 21 C 5.970941 3.764675 6.074121 4.212976 1.341372 22 C 1.717605 5.978143 10.132128 5.149383 5.873138 23 C 7.476084 3.587680 1.340416 4.990328 4.980382 24 C 3.983940 7.597610 11.121874 5.186152 6.576442 25 C 7.105442 5.327743 6.582118 4.035828 2.089622 26 C 4.709789 8.687744 12.422320 6.556190 7.718339 27 C 4.970127 8.011283 11.059086 4.883583 6.617771 28 C 6.082374 9.956499 13.524232 7.469588 8.721527 29 C 6.287469 9.370239 12.278957 6.048496 7.761032 30 C 6.764313 10.267108 13.463103 7.255041 8.744170 31 C 8.194886 11.660139 14.726888 8.480759 9.978711 32 H 2.772961 2.341066 6.045169 3.301370 4.109911 33 H 3.318782 3.870903 7.431223 2.584766 2.073611 34 H 3.408546 2.281848 6.347064 3.351358 2.059488 35 H 4.370567 4.965083 6.959023 2.509499 5.183329 36 H 4.781773 3.951885 5.468817 3.085940 5.178908 37 H 3.809024 4.631947 7.075534 3.833853 5.939644 38 H 5.231698 4.594310 6.399429 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329024 3.873598 40 H 6.910528 2.573424 2.606447 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460951 42 H 5.864586 3.388153 6.100466 4.883940 2.130337 43 H 2.453820 6.789145 11.090148 6.193764 6.699897 44 H 8.045466 6.330044 7.073705 4.634141 3.130760 45 H 4.441693 8.666954 12.657839 7.060135 7.985070 46 H 4.893059 7.386622 10.135381 3.942183 5.942396 47 H 6.784519 10.817271 14.517729 8.512122 9.637918 48 H 7.108818 9.843609 12.398729 6.192905 8.047638 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933868 2.250279 0.000000 9 N 7.605814 10.630852 12.598848 0.000000 10 C 3.215021 2.983342 4.495785 10.344987 0.000000 11 C 2.490622 4.463423 5.935310 10.035324 1.559848 12 C 3.543484 2.433346 3.607524 10.356064 1.545744 13 C 4.661416 3.415423 4.392583 11.794271 1.534859 14 C 3.023475 5.387403 7.021136 10.088709 2.551157 15 C 1.293053 4.906078 6.489266 8.861456 2.556738 16 C 5.502456 4.282523 4.641600 12.885336 2.569405 17 C 5.495092 3.710593 4.731084 12.199188 2.548880 18 C 1.379798 5.995188 7.735624 6.861011 4.432524 19 C 6.832976 5.202642 5.187322 14.186501 3.859096 20 C 6.827687 4.728597 5.264731 13.556330 3.840253 21 C 6.021358 2.196512 1.319623 12.187693 3.601379 22 C 2.309339 6.495582 7.940819 7.767783 4.814538 23 C 7.381512 5.363377 5.456896 14.468216 4.325069 24 C 2.456619 6.692325 8.566951 5.386746 5.534378 25 C 6.387560 1.319986 1.353158 11.659621 4.129272 26 C 3.740784 7.885796 9.651111 4.826643 6.826371 27 C 2.828665 6.456325 8.513079 4.829998 5.574956 28 C 4.874031 8.728307 10.560900 3.505542 7.917659 29 C 4.211912 7.456975 9.528473 3.508449 6.863815 30 C 5.066707 8.540257 10.508279 2.591493 7.938001 31 C 6.466827 9.667240 11.640383 1.157089 9.257735 32 H 3.324382 4.975821 6.088879 10.928997 2.141265 33 H 2.921910 2.735603 4.161716 9.370494 2.157146 34 H 4.010944 3.305702 3.916771 11.028482 2.189815 35 H 2.789728 5.287380 7.162962 9.298808 2.822641 36 H 4.059115 5.511305 6.980790 11.047444 2.769217 37 H 3.259905 6.392848 7.979889 10.142274 3.499807 38 H 3.770643 1.950290 4.081802 9.653551 1.941776 39 H 5.273539 3.574484 4.984762 11.504374 2.711061 40 H 7.560413 6.030734 5.727851 15.020434 4.719813 41 H 7.576278 5.313139 5.863314 13.978923 4.712511 42 H 6.363939 3.225817 2.147385 12.788590 4.007218 43 H 3.351265 7.356604 8.685029 7.736107 5.834633 44 H 7.100963 2.100451 2.148387 11.829754 4.965673 45 H 4.100873 8.318226 9.928555 5.628260 7.126442 46 H 2.444732 5.690065 7.832429 5.650219 4.780743 47 H 5.840296 9.688301 11.446233 3.484483 8.901468 48 H 4.840815 7.570508 9.703769 3.489457 7.181996 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480140 17 C 3.563012 3.644046 1.393744 3.627393 4.918467 18 C 3.675400 4.422629 5.905071 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862194 5.814056 20 C 4.733289 4.804579 2.435015 4.684625 6.165404 21 C 4.900760 2.535537 3.615902 6.121883 5.427471 22 C 3.916006 4.576059 6.192783 4.752216 2.437116 23 C 5.060805 5.081192 2.790246 5.191193 6.517451 24 C 4.939408 5.530803 7.036636 5.330400 3.584173 25 C 5.646420 3.479898 4.221154 6.572851 6.157394 26 C 6.166614 6.682072 8.333407 6.593464 4.727564 27 C 5.211155 5.747940 7.034577 5.380209 4.114442 28 C 7.354626 7.797358 9.430514 7.667572 5.972634 29 C 6.571052 7.010647 8.300543 6.648651 5.498389 30 C 7.532646 7.944736 9.420319 7.695666 6.299093 31 C 8.911415 9.267272 10.721592 9.006359 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834566 4.233022 3.100831 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223482 2.416014 2.742487 3.769921 3.755743 39 H 3.750594 3.880417 2.126387 3.626159 4.949021 40 H 5.142541 5.073632 3.421957 5.642331 6.450194 41 H 5.617358 5.715874 3.420722 5.387359 7.026752 42 H 5.086880 2.874596 3.923983 6.397658 5.602761 43 H 4.950645 5.457022 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019270 7.290405 7.000794 45 H 6.353418 6.877707 8.607172 6.892739 4.857004 46 H 4.553370 5.128222 6.179834 4.627169 3.701624 47 H 8.295342 8.709853 10.418288 8.638887 6.870422 48 H 7.031982 7.427542 8.542443 6.982292 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729302 4.310793 6.798871 4.487942 4.987971 22 C 6.646706 7.297450 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898371 7.798469 1.474481 9.249588 9.165307 25 C 4.861957 4.345263 7.250922 5.529782 5.066678 26 C 9.112478 9.156478 2.509590 10.475900 10.518599 27 C 8.083745 7.567636 2.480818 9.389368 8.941253 28 C 10.302024 10.145718 3.778049 11.659428 11.522390 29 C 9.400997 8.732650 3.759062 10.690208 10.097041 30 C 10.435962 9.960622 4.269543 11.761421 11.335897 31 C 11.783972 11.180487 5.703928 13.095592 12.546962 32 H 2.732621 3.834489 4.309851 3.952150 4.793982 33 H 4.128556 4.489984 3.600779 5.458342 5.742155 34 H 2.888381 4.132010 4.740906 4.163707 5.122265 35 H 4.573334 3.848958 4.086574 5.597079 5.005705 36 H 3.398187 2.998782 5.344250 4.179508 3.846823 37 H 4.559788 4.625173 4.298080 5.519352 5.571658 38 H 4.022772 2.918534 4.926469 5.081357 4.236779 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660735 4.801612 7.060741 4.346279 5.358926 43 H 7.565806 8.337005 2.207955 8.900170 9.581537 44 H 5.748225 4.895786 7.966434 6.310737 5.522876 45 H 9.241550 9.551478 2.739010 10.604797 10.885627 46 H 7.313475 6.601699 2.664370 8.576656 7.966122 47 H 11.237174 11.178205 4.653450 12.602198 12.552807 48 H 9.734389 8.808993 4.626269 10.970985 10.142660 21 22 23 24 25 21 C 0.000000 22 C 6.868482 0.000000 23 C 5.043302 8.835297 0.000000 24 C 7.775681 2.538228 9.791871 0.000000 25 C 2.087989 7.680920 5.595091 7.925388 0.000000 26 C 8.844659 3.029942 11.092068 1.398755 9.069841 27 C 7.889318 3.766731 9.742791 1.398227 7.678796 28 C 9.864753 4.410948 12.192864 2.419303 9.875361 29 C 9.015329 4.948618 10.974855 2.418632 8.610497 30 C 9.945708 5.212616 12.144160 2.795256 9.669890 31 C 11.167857 6.623558 13.418110 4.229660 10.739310 32 H 4.940911 4.218814 4.815522 5.690457 6.035510 33 H 3.203848 3.832656 6.120533 4.605641 3.871771 34 H 2.648081 4.578729 5.108103 5.994955 4.136968 35 H 6.393206 4.854224 5.749664 4.886780 6.519109 36 H 6.153587 5.777895 4.341760 6.391551 6.577656 37 H 7.003248 4.628231 5.943322 5.360810 7.591878 38 H 3.702625 5.675467 5.133694 5.598722 3.171079 39 H 4.708105 7.286801 3.369636 7.427937 4.306939 40 H 4.986896 8.486820 2.159289 9.959137 6.266781 41 H 5.781228 9.433178 2.138943 9.846520 5.544525 42 H 1.080659 6.923238 5.139255 8.155130 3.146952 43 H 7.607678 1.079181 9.805852 2.942461 8.489459 44 H 3.132014 8.509049 6.182850 8.500632 1.080530 45 H 9.029380 2.734900 11.337355 2.159062 9.482224 46 H 7.255545 4.024915 8.833450 2.140989 6.933597 47 H 10.735234 5.073699 13.185208 3.402323 10.807090 48 H 9.313865 5.888656 11.124724 3.401640 8.674959 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133861 8.073761 7.511000 8.384839 33 H 5.709548 4.866191 6.793947 6.100020 6.965735 34 H 7.037245 6.422707 8.245245 7.725940 8.553216 35 H 6.208898 4.685923 7.148657 5.868557 7.006709 36 H 7.673308 6.362421 8.730114 7.598685 8.701636 37 H 6.500664 5.568115 7.600457 6.816497 7.742302 38 H 6.934350 5.214848 7.774860 6.282974 7.495180 39 H 8.815328 7.018264 9.696781 8.090667 9.378240 40 H 11.126206 10.208092 12.358849 11.536338 12.551063 41 H 11.224213 9.494980 12.156477 10.573958 11.864480 42 H 9.154282 8.433662 10.255815 9.616287 10.469794 43 H 2.921018 4.307790 4.254798 5.307932 5.290336 44 H 9.644594 8.103671 10.338537 8.912640 10.006164 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282777 3.277208 0.000000 34 H 9.915881 2.613037 1.778631 0.000000 35 H 8.253160 3.057151 4.231624 4.726589 0.000000 36 H 9.984708 2.502766 4.713979 4.540446 1.774279 37 H 9.057393 2.480725 4.851980 4.875153 1.772862 38 H 8.660210 4.038193 2.586020 3.467530 3.459954 39 H 10.528909 4.291896 4.529119 4.591820 3.529984 40 H 13.912175 4.480256 6.133128 4.639567 6.470636 41 H 13.013097 5.771308 6.598838 6.124994 5.566017 42 H 11.739100 4.899320 3.588777 2.548361 6.825079 43 H 6.630676 5.153877 4.677153 5.364086 5.908649 44 H 10.977156 6.968152 4.766738 5.188991 7.119655 45 H 4.581281 6.841839 5.931373 7.069458 6.667560 46 H 4.598915 5.560672 4.360320 5.905486 3.837999 47 H 2.670947 8.953426 7.691431 9.091705 8.164406 48 H 2.672875 8.037518 6.577259 8.241526 6.090442 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128713 4.680011 2.435971 0.000000 40 H 4.990794 6.172176 6.056495 4.945695 0.000000 41 H 4.505575 6.271621 4.790545 2.501493 4.290932 42 H 6.420796 7.176780 4.530114 5.371929 4.624071 43 H 6.813192 5.588194 6.670860 8.347796 9.325433 44 H 7.261056 8.340702 3.696198 4.694889 7.081787 45 H 7.979260 6.701795 7.471905 9.321981 11.165774 46 H 5.535835 4.965159 4.288196 5.996085 9.448543 47 H 9.713322 8.509016 8.810376 10.755603 13.263507 48 H 7.846724 7.236208 6.354802 8.060423 11.875660 41 42 43 44 45 41 H 0.000000 42 H 6.240414 0.000000 43 H 10.477864 7.589880 0.000000 44 H 5.812860 4.161989 9.319730 0.000000 45 H 11.661205 9.215301 2.264142 10.139363 0.000000 46 H 8.474625 7.866915 4.773346 7.333194 4.286455 47 H 13.207976 11.078352 4.708012 11.277602 2.455117 48 H 10.516648 10.007048 6.327850 8.855575 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987948538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000000972 -0.000000689 2 9 0.000000130 -0.000000834 -0.000000227 3 9 0.000000019 0.000000214 -0.000000052 4 8 -0.000000048 0.000000442 0.000000199 5 7 -0.000000043 -0.000000370 0.000000933 6 7 -0.000000002 -0.000000011 -0.000000430 7 7 -0.000000175 0.000000046 0.000001141 8 7 -0.000000171 -0.000000496 0.000001626 9 7 -0.000000043 0.000001078 0.000000013 10 6 0.000000006 -0.000000002 -0.000000017 11 6 0.000000098 -0.000000155 -0.000000528 12 6 -0.000000003 -0.000000450 0.000000420 13 6 0.000000016 0.000000052 0.000000028 14 6 0.000000075 0.000000331 -0.000000904 15 6 0.000000106 -0.000000334 -0.000000560 16 6 0.000000003 -0.000000388 -0.000000106 17 6 -0.000000088 0.000000506 0.000000057 18 6 0.000000077 -0.000000308 -0.000000498 19 6 0.000000083 -0.000000313 -0.000000148 20 6 -0.000000081 0.000000566 0.000000080 21 6 -0.000000086 -0.000000632 0.000001231 22 6 0.000000170 -0.000000826 -0.000000541 23 6 -0.000000052 0.000000141 -0.000000068 24 6 0.000000062 -0.000000020 -0.000000355 25 6 -0.000000163 0.000000089 0.000001621 26 6 0.000000160 -0.000000299 -0.000000434 27 6 -0.000000009 0.000000560 -0.000000206 28 6 0.000000085 0.000000047 -0.000000524 29 6 0.000000071 0.000000823 0.000000026 30 6 0.000000031 0.000000555 -0.000000172 31 6 -0.000000412 0.000000687 0.000000110 32 1 0.000000123 -0.000000468 -0.000000690 33 1 0.000000004 -0.000000460 0.000000446 34 1 0.000000072 -0.000000831 0.000000269 35 1 0.000000017 0.000000642 -0.000000778 36 1 0.000000060 0.000000445 -0.000000931 37 1 0.000000133 0.000000217 -0.000001301 38 1 -0.000000138 0.000000472 0.000000559 39 1 -0.000000115 0.000000840 0.000000166 40 1 0.000000101 -0.000000658 -0.000000243 41 1 -0.000000122 0.000000948 0.000000137 42 1 0.000000003 -0.000001064 0.000001068 43 1 0.000000207 -0.000001102 -0.000000636 44 1 -0.000000258 0.000000306 0.000001898 45 1 0.000000135 -0.000000693 -0.000000601 46 1 -0.000000096 0.000000702 -0.000000096 47 1 0.000000027 -0.000000207 -0.000000422 48 1 -0.000000166 0.000001185 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000070 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 74 76 119 151 DE= -2.55D-11 DEPred=-1.69D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00190 0.00324 0.00335 0.00489 0.00641 Eigenvalues --- 0.00947 0.01067 0.01221 0.01577 0.01767 Eigenvalues --- 0.01862 0.01995 0.02046 0.02107 0.02129 Eigenvalues --- 0.02174 0.02198 0.02207 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02385 0.02451 0.02542 Eigenvalues --- 0.02662 0.02969 0.03208 0.03975 0.04975 Eigenvalues --- 0.05178 0.05243 0.05494 0.05608 0.05690 Eigenvalues --- 0.05856 0.06134 0.06610 0.06687 0.07515 Eigenvalues --- 0.08383 0.08637 0.09216 0.09449 0.12631 Eigenvalues --- 0.14231 0.15440 0.15859 0.15987 0.16002 Eigenvalues --- 0.16003 0.16006 0.16026 0.16027 0.16038 Eigenvalues --- 0.16096 0.16168 0.16225 0.16916 0.17518 Eigenvalues --- 0.18272 0.19714 0.21853 0.22027 0.22228 Eigenvalues --- 0.22881 0.23137 0.23526 0.24152 0.24246 Eigenvalues --- 0.24510 0.24898 0.24985 0.25168 0.25478 Eigenvalues --- 0.25748 0.26002 0.26416 0.27540 0.27687 Eigenvalues --- 0.28855 0.29100 0.29594 0.30877 0.32274 Eigenvalues --- 0.32857 0.32900 0.34520 0.34659 0.34724 Eigenvalues --- 0.34785 0.34907 0.35104 0.35279 0.35466 Eigenvalues --- 0.35535 0.35604 0.35630 0.35669 0.35733 Eigenvalues --- 0.35882 0.35905 0.36048 0.36142 0.36662 Eigenvalues --- 0.37757 0.41049 0.42588 0.42978 0.43186 Eigenvalues --- 0.43557 0.44689 0.45750 0.46530 0.46906 Eigenvalues --- 0.47263 0.47598 0.48076 0.48164 0.48753 Eigenvalues --- 0.49697 0.49982 0.51386 0.52301 0.52584 Eigenvalues --- 0.53859 0.54607 0.56741 0.57615 0.62377 Eigenvalues --- 0.64277 0.67933 1.30939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.20246889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90241926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90347 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90836 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 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2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 0.00000 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0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.405700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739651 -1.759713 2.566670 2 9 0 -3.543445 -1.055016 1.754647 3 9 0 -7.013406 -1.082260 -1.381410 4 8 0 -0.862330 0.244486 -1.287209 5 7 0 -2.099025 2.037831 0.691489 6 7 0 1.536902 -1.035421 0.247047 7 7 0 -1.809558 2.731370 -0.433516 8 7 0 -3.459850 3.749814 0.708000 9 7 0 8.612174 1.017422 -1.643657 10 6 0 -1.548992 -0.227374 -0.153785 11 6 0 -0.892898 -1.582426 0.254262 12 6 0 -1.400883 0.801086 0.990619 13 6 0 -3.031319 -0.457727 -0.478491 14 6 0 -0.803445 -2.536937 -0.940222 15 6 0 0.470509 -1.411106 0.874465 16 6 0 -3.957856 -0.859285 0.478594 17 6 0 -3.517293 -0.278524 -1.772414 18 6 0 2.641096 -0.991997 1.073311 19 6 0 -5.295855 -1.076207 0.211070 20 6 0 -4.853216 -0.484081 -2.093822 21 6 0 -3.086815 2.660105 1.352037 22 6 0 2.395859 -1.350521 2.367413 23 6 0 -5.720540 -0.879305 -1.091550 24 6 0 3.935182 -0.570506 0.506053 25 6 0 -2.652988 3.745242 -0.378274 26 6 0 5.119436 -0.637639 1.247370 27 6 0 3.985958 -0.089382 -0.805808 28 6 0 6.322552 -0.229864 0.699572 29 6 0 5.185192 0.320022 -1.363228 30 6 0 6.361201 0.252934 -0.611905 31 6 0 7.606801 0.676010 -1.183747 32 1 0 -1.543584 -2.021504 1.015011 33 1 0 -0.341146 1.025304 1.121040 34 1 0 -1.805782 0.414221 1.924126 35 1 0 -0.140023 -2.123270 -1.698995 36 1 0 -1.788606 -2.697626 -1.382207 37 1 0 -0.408837 -3.503371 -0.619134 38 1 0 -1.035545 1.201920 -1.363735 39 1 0 -2.814125 0.022696 -2.538477 40 1 0 -5.978577 -1.386722 0.991349 41 1 0 -5.223745 -0.343246 -3.101752 42 1 0 -3.491577 2.291180 2.283641 43 1 0 3.081591 -1.391215 3.199728 44 1 0 -2.680985 4.504531 -1.146546 45 1 0 5.108596 -1.019364 2.261948 46 1 0 3.068362 -0.041326 -1.378734 47 1 0 7.236037 -0.286074 1.280168 48 1 0 5.216746 0.693655 -2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415982 0.000000 3 F 8.726750 4.677202 0.000000 4 O 4.629853 4.257931 6.293240 0.000000 5 N 5.098600 3.575242 6.179241 2.942914 0.000000 6 N 2.557510 5.299355 8.704127 3.122246 4.781461 7 N 5.972387 4.704374 6.520913 2.794749 1.352931 8 N 7.172542 4.918216 6.351562 4.797426 2.187009 9 N 9.349650 12.790722 15.768202 9.512660 11.010174 10 C 3.871282 2.881830 5.665485 1.406701 2.479552 11 C 2.836174 3.091071 6.355014 2.390539 3.840855 12 C 3.691004 2.935885 6.377611 2.405898 1.451351 13 C 5.018803 2.367684 4.130656 2.419017 2.909610 14 C 3.909414 4.118982 6.393304 2.803601 5.026878 15 C 1.748577 4.124724 7.823433 3.031548 4.304782 16 C 5.218946 1.355860 3.584093 3.730771 3.448747 17 C 6.256448 3.611618 3.608557 2.749144 3.667124 18 C 2.536731 6.222278 9.962089 4.401697 5.638651 19 C 6.514857 2.335384 2.342223 4.862635 4.488625 20 C 7.391048 4.105140 2.351971 4.136256 4.658709 21 C 5.970927 3.764668 6.074138 4.212977 1.341372 22 C 1.717605 5.978139 10.132123 5.149379 5.873128 23 C 7.476079 3.587681 1.340415 4.990330 4.980389 24 C 3.983939 7.597605 11.121870 5.186147 6.576432 25 C 7.105436 5.327733 6.582120 4.035829 2.089622 26 C 4.709790 8.687753 12.422320 6.556200 7.718376 27 C 4.970123 8.011261 11.059075 4.883555 6.617700 28 C 6.082375 9.956504 13.524232 7.469594 8.721551 29 C 6.287466 9.370218 12.278946 6.048471 7.760962 30 C 6.764311 10.267099 13.463097 7.255032 8.744147 31 C 8.194884 11.660129 14.726881 8.480748 9.978683 32 H 2.772966 2.341070 6.045161 3.301369 4.109912 33 H 3.318777 3.870905 7.431227 2.584758 2.073611 34 H 3.408531 2.281853 6.347076 3.351356 2.059488 35 H 4.370572 4.965087 6.959019 2.509495 5.183325 36 H 4.781778 3.951896 5.468815 3.085942 5.178912 37 H 3.809031 4.631959 7.075533 3.833851 5.939645 38 H 5.231699 4.594304 6.399423 0.975981 2.460423 39 H 6.470613 4.486010 4.493739 2.329027 3.873605 40 H 6.910524 2.573425 2.606445 5.833408 5.183474 41 H 8.348622 5.187932 2.590097 4.760246 5.460960 42 H 5.864565 3.388148 6.100490 4.883940 2.130337 43 H 2.453821 6.789139 11.090142 6.193758 6.699880 44 H 8.045462 6.330032 7.073703 4.634142 3.130760 45 H 4.441694 8.666974 12.657841 7.060155 7.985147 46 H 4.893053 7.386585 10.135363 3.942132 5.942273 47 H 6.784521 10.817284 14.517731 8.512136 9.637969 48 H 7.108814 9.843578 12.398715 6.192868 8.047532 6 7 8 9 10 6 N 0.000000 7 N 5.084356 0.000000 8 N 6.933865 2.250278 0.000000 9 N 7.605814 10.630831 12.598811 0.000000 10 C 3.215019 2.983339 4.495785 10.344976 0.000000 11 C 2.490621 4.463422 5.935310 10.035323 1.559848 12 C 3.543478 2.433346 3.607523 10.356039 1.545745 13 C 4.661414 3.415415 4.392584 11.794262 1.534858 14 C 3.023472 5.387399 7.021137 10.088715 2.551157 15 C 1.293053 4.906081 6.489263 8.861456 2.556737 16 C 5.502454 4.282514 4.641598 12.885326 2.569404 17 C 5.495089 3.710588 4.731095 12.199181 2.548880 18 C 1.379798 5.995191 7.735617 6.861010 4.432522 19 C 6.832973 5.202634 5.187324 14.186493 3.859096 20 C 6.827683 4.728594 5.264745 13.556323 3.840253 21 C 6.021352 2.196512 1.319623 12.187656 3.601380 22 C 2.309339 6.495581 7.940806 7.767780 4.814535 23 C 7.381509 5.363372 5.456908 14.468209 4.325070 24 C 2.456619 6.692325 8.566940 5.386745 5.534373 25 C 6.387562 1.319986 1.353158 11.659592 4.129272 26 C 3.740779 7.885845 9.651157 4.826643 6.826381 27 C 2.828670 6.456257 8.512996 4.829998 5.574930 28 C 4.874028 8.728345 10.560933 3.505540 7.917666 29 C 4.211916 7.456909 9.528390 3.508449 6.863791 30 C 5.066707 8.540244 10.508252 2.591493 7.937992 31 C 6.466827 9.667221 11.640350 1.157089 9.257725 32 H 3.324382 4.975820 6.088879 10.928998 2.141265 33 H 2.921903 2.735606 4.161716 9.370462 2.157145 34 H 4.010934 3.305702 3.916770 11.028452 2.189817 35 H 2.789727 5.287373 7.162960 9.298816 2.822639 36 H 4.059113 5.511302 6.980796 11.047451 2.769220 37 H 3.259900 6.392845 7.979891 10.142281 3.499808 38 H 3.770650 1.950287 4.081802 9.653543 1.941775 39 H 5.273537 3.574483 4.984775 11.504369 2.711062 40 H 7.560411 6.030724 5.727851 15.020425 4.719814 41 H 7.576273 5.313137 5.863333 13.978917 4.712510 42 H 6.363928 3.225817 2.147386 12.788546 4.007218 43 H 3.351265 7.356596 8.685007 7.736101 5.834627 44 H 7.100967 2.100451 2.148387 11.829729 4.965673 45 H 4.100863 8.318316 9.928650 5.628260 7.126464 46 H 2.444742 5.689937 7.832289 5.650220 4.780698 47 H 5.840291 9.688367 11.446299 3.484481 8.901483 48 H 4.840822 7.570398 9.703639 3.489456 7.181961 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524821 2.530062 0.000000 14 C 1.531628 3.902240 3.082164 0.000000 15 C 1.507608 2.899895 3.873270 2.486674 0.000000 16 C 3.157091 3.091457 1.391305 3.844198 4.480138 17 C 3.563008 3.644050 1.393744 3.627387 4.918463 18 C 3.675400 4.422621 5.905068 4.278553 2.219603 19 C 4.432172 4.393487 2.446658 4.862196 5.814053 20 C 4.733284 4.804585 2.435015 4.684619 6.165400 21 C 4.900761 2.535536 3.615907 6.121885 5.427467 22 C 3.916007 4.576049 6.192779 4.752219 2.437116 23 C 5.060802 5.081198 2.790247 5.191191 6.517447 24 C 4.939407 5.530792 7.036632 5.330399 3.584173 25 C 5.646421 3.479898 4.221152 6.572851 6.157395 26 C 6.166608 6.682097 8.333413 6.593437 4.727561 27 C 5.211158 5.747882 7.034557 5.380240 4.114445 28 C 7.354621 7.797373 9.430517 7.667552 5.972631 29 C 6.571055 7.010592 8.300524 6.648678 5.498391 30 C 7.532645 7.944715 9.420311 7.695669 6.299093 31 C 8.911413 9.267248 10.721583 9.006363 7.714853 32 H 1.093124 2.826300 2.624749 2.153233 2.109244 33 H 2.802854 1.091021 3.463367 4.141507 2.579860 34 H 2.758333 1.088596 2.834572 4.233025 3.100824 35 H 2.162070 4.168411 3.552923 1.089488 2.739092 36 H 2.173475 4.245188 2.716282 1.091656 3.442573 37 H 2.164986 4.701468 4.021584 1.092158 2.716921 38 H 3.223483 2.416015 2.742480 3.769918 3.755749 39 H 3.750590 3.880421 2.126388 3.626151 4.949019 40 H 5.142540 5.073636 3.421957 5.642335 6.450191 41 H 5.617351 5.715879 3.420722 5.387350 7.026747 42 H 5.086878 2.874593 3.923989 6.397660 5.602751 43 H 4.950646 5.457006 7.195024 5.791837 3.496426 44 H 6.496965 4.463366 5.019266 7.290404 7.000797 45 H 6.353406 6.877764 8.607186 6.892688 4.856997 46 H 4.553377 5.128123 6.179801 4.627230 3.701627 47 H 8.295336 8.709888 10.418298 8.638853 6.870419 48 H 7.031988 7.427462 8.542416 6.982339 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627025 6.821506 0.000000 19 C 1.381618 2.780969 7.984093 0.000000 20 C 2.749504 1.389334 8.151897 2.420551 0.000000 21 C 3.729305 4.310806 6.798861 4.487950 4.987988 22 C 6.646702 7.297446 1.365057 7.992968 8.555842 23 C 2.360680 2.383026 8.638071 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249584 9.165302 25 C 4.861951 4.345267 7.250921 5.529778 5.066684 26 C 9.112484 9.156481 2.509589 10.475904 10.518600 27 C 8.083726 7.567621 2.480817 9.389352 8.941240 28 C 10.302028 10.145720 3.778048 11.659430 11.522390 29 C 9.400978 8.732636 3.759061 10.690192 10.097029 30 C 10.435954 9.960615 4.269542 11.761414 11.335891 31 C 11.783963 11.180480 5.703927 13.095584 12.546955 32 H 2.732619 3.834482 4.309852 3.952145 4.793973 33 H 4.128559 4.489984 3.600771 5.458346 5.742156 34 H 2.888390 4.132018 4.740893 4.163718 5.122275 35 H 4.573336 3.848952 4.086574 5.597079 5.005698 36 H 3.398194 2.998779 5.344249 4.179512 3.846818 37 H 4.559795 4.625169 4.298076 5.519357 5.571653 38 H 4.022765 2.918528 4.926475 5.081350 4.236772 39 H 3.344956 1.082604 6.620729 3.863493 2.147658 40 H 2.150447 3.863213 8.629095 1.082296 3.405800 41 H 3.832448 2.164095 8.927920 3.393703 1.083075 42 H 3.660742 4.801627 7.060724 4.346293 5.358947 43 H 7.565800 8.336999 2.207954 8.900164 9.581531 44 H 5.748217 4.895787 7.966437 6.310729 5.522877 45 H 9.241565 9.551486 2.739008 10.604807 10.885631 46 H 7.313444 6.601673 2.664368 8.576630 7.966102 47 H 11.237185 11.178211 4.653450 12.602206 12.552811 48 H 9.734363 8.808973 4.626268 10.970963 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868466 0.000000 23 C 5.043317 8.835293 0.000000 24 C 7.775666 2.538227 9.791867 0.000000 25 C 2.087990 7.680915 5.595094 7.925383 0.000000 26 C 8.844696 3.029946 11.092071 1.398755 9.069892 27 C 7.889240 3.766725 9.742778 1.398227 7.678720 28 C 9.864777 4.410950 12.192865 2.419302 9.875401 29 C 9.015251 4.948613 10.974843 2.418631 8.610420 30 C 9.945680 5.212613 12.144154 2.795255 9.669870 31 C 11.167823 6.623555 13.418104 4.229659 10.739285 32 H 4.940913 4.218817 4.815515 5.690457 6.035510 33 H 3.203847 3.832647 6.120537 4.605627 3.871772 34 H 2.648080 4.578713 5.108115 5.994939 4.136968 35 H 6.393204 4.854227 5.749661 4.886779 6.519105 36 H 6.153594 5.777897 4.341759 6.391551 6.577658 37 H 7.003250 4.628234 5.943322 5.360806 7.591878 38 H 3.702625 5.675470 5.133688 5.598726 3.171079 39 H 4.708119 7.286798 3.369637 7.427934 4.306947 40 H 4.986902 8.486815 2.159288 9.959133 6.266775 41 H 5.781248 9.433173 2.138943 9.846515 5.544535 42 H 1.080659 6.923215 5.139277 8.155109 3.146954 43 H 7.607654 1.079181 9.805847 2.942459 8.489445 44 H 3.132015 8.509047 6.182847 8.500632 1.080530 45 H 9.029463 2.734909 11.337360 2.159060 9.482322 46 H 7.255415 4.024906 8.833429 2.140989 6.933460 47 H 10.735288 5.073704 13.185213 3.402322 10.807162 48 H 9.313747 5.888650 11.124707 3.401640 8.674833 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717927 3.720103 2.452915 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709579 4.866118 6.793964 6.099952 6.965709 34 H 7.037263 6.422649 8.245253 7.725884 8.553191 35 H 6.208871 4.685959 7.148636 5.868589 7.006713 36 H 7.673283 6.362450 8.730094 7.598712 8.701639 37 H 6.500620 5.568159 7.600424 6.816537 7.742305 38 H 6.934381 5.214810 7.774885 6.282938 7.495177 39 H 8.815332 7.018251 9.696784 8.090654 9.378235 40 H 11.126211 10.208076 12.358852 11.536322 12.551056 41 H 11.224212 9.494970 12.156476 10.573948 11.864474 42 H 9.154310 8.433582 10.255830 9.616206 10.469759 43 H 2.921026 4.307779 4.254802 5.307921 5.290332 44 H 9.644652 8.103596 10.338584 8.912564 10.006149 45 H 1.084067 3.396514 2.130263 3.865453 3.383311 46 H 3.385102 1.082838 3.865832 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146345 3.400131 1.083926 2.151974 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282748 3.277215 0.000000 34 H 9.915853 2.613043 1.778631 0.000000 35 H 8.253165 3.057151 4.231616 4.726587 0.000000 36 H 9.984713 2.502765 4.713979 4.540454 1.774279 37 H 9.057399 2.480727 4.851977 4.875157 1.772862 38 H 8.660204 4.038193 2.586019 3.467530 3.459949 39 H 10.528904 4.291889 4.529119 4.591827 3.529975 40 H 13.912167 4.480253 6.133132 4.639578 6.470638 41 H 13.013092 5.771298 6.598840 6.125004 5.566008 42 H 11.739061 4.899320 3.588774 2.548358 6.825077 43 H 6.630671 5.153882 4.677139 5.364064 5.908654 44 H 10.977135 6.968152 4.766740 5.188992 7.119651 45 H 4.581281 6.841829 5.931443 7.069506 6.667510 46 H 4.598915 5.560680 4.360197 5.905395 3.838072 47 H 2.670945 8.953422 7.691471 9.091732 8.164372 48 H 2.672874 8.037526 6.577162 8.241449 6.090495 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971637 4.804889 0.000000 39 H 3.128707 4.680004 2.435966 0.000000 40 H 4.990800 6.172184 6.056488 4.945694 0.000000 41 H 4.505566 6.271613 4.790539 2.501492 4.290932 42 H 6.420805 7.176782 4.530114 5.371944 4.624083 43 H 6.813198 5.588202 6.670859 8.347791 9.325428 44 H 7.261056 8.340701 3.696198 4.694895 7.081777 45 H 7.979212 6.701715 7.471958 9.321989 11.165785 46 H 5.535890 4.965245 4.288116 5.996061 9.448517 47 H 9.713290 8.508963 8.810415 10.755610 13.263516 48 H 7.846770 7.236275 6.354742 8.060404 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240438 0.000000 43 H 10.477858 7.589847 0.000000 44 H 5.812865 4.161990 9.319720 0.000000 45 H 11.661205 9.215375 2.264167 10.139468 0.000000 46 H 8.474608 7.866789 4.773331 7.333056 4.286454 47 H 13.207977 11.078397 4.708021 11.277683 2.455120 48 H 10.516635 10.006932 6.327837 8.855445 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481683 4.293709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629332 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2997914836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000004 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2791 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2359 1744. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000001214 -0.000000838 2 9 0.000000046 -0.000000817 -0.000000326 3 9 -0.000000365 0.000000115 -0.000000205 4 8 -0.000000046 0.000000331 -0.000000457 5 7 -0.000000656 -0.000000540 0.000000853 6 7 0.000000367 -0.000000114 -0.000000562 7 7 0.000000631 0.000000485 0.000001334 8 7 -0.000000244 0.000000147 0.000001753 9 7 -0.000000203 0.000000958 0.000000054 10 6 0.000000053 -0.000000161 0.000000508 11 6 -0.000000092 -0.000000089 -0.000000210 12 6 0.000000101 -0.000000661 0.000000297 13 6 -0.000000081 0.000000025 -0.000000469 14 6 0.000000122 0.000000169 -0.000001052 15 6 0.000000204 -0.000000028 -0.000000162 16 6 0.000000149 -0.000000379 0.000000351 17 6 -0.000000094 0.000000535 0.000000011 18 6 -0.000000159 -0.000000291 -0.000000540 19 6 -0.000000092 -0.000000387 -0.000000104 20 6 -0.000000196 0.000000617 0.000000024 21 6 0.000000378 -0.000000886 0.000000950 22 6 0.000000184 -0.000000775 -0.000000546 23 6 0.000000603 0.000000347 0.000000041 24 6 -0.000000067 0.000000029 -0.000000325 25 6 -0.000000836 -0.000000653 0.000001778 26 6 0.000000270 -0.000000221 -0.000000256 27 6 -0.000000098 0.000000474 -0.000000579 28 6 -0.000000107 -0.000000301 0.000000296 29 6 -0.000000405 0.000000758 -0.000000230 30 6 -0.000000102 0.000000558 -0.000000340 31 6 0.000000203 0.000001007 -0.000000158 32 1 0.000000320 -0.000000409 -0.000000714 33 1 -0.000000057 -0.000000402 0.000000533 34 1 -0.000000056 -0.000000900 0.000000312 35 1 0.000000019 0.000000652 -0.000000832 36 1 0.000000102 0.000000498 -0.000000883 37 1 0.000000042 0.000000267 -0.000001269 38 1 -0.000000035 0.000000656 0.000000527 39 1 -0.000000081 0.000000821 0.000000206 40 1 0.000000147 -0.000000695 -0.000000135 41 1 -0.000000127 0.000000959 0.000000084 42 1 -0.000000078 -0.000000799 0.000001037 43 1 0.000000217 -0.000001144 -0.000000641 44 1 -0.000000267 0.000000281 0.000001955 45 1 0.000000223 -0.000000581 -0.000000621 46 1 0.000000136 0.000000756 -0.000000104 47 1 0.000000158 -0.000000223 -0.000000261 48 1 -0.000000236 0.000001222 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000131 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 74 76 119 152 DE= 4.55D-12 DEPred=-5.41D-11 R=-8.41D-02 Trust test=-8.41D-02 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00217 0.00320 0.00329 0.00477 0.00638 Eigenvalues --- 0.00920 0.01055 0.01221 0.01580 0.01754 Eigenvalues --- 0.01860 0.01995 0.02045 0.02110 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02384 0.02435 0.02541 Eigenvalues --- 0.02657 0.02969 0.03210 0.03973 0.04972 Eigenvalues --- 0.05167 0.05232 0.05494 0.05607 0.05690 Eigenvalues --- 0.05856 0.06148 0.06613 0.06731 0.07542 Eigenvalues --- 0.08324 0.08562 0.09049 0.09452 0.12657 Eigenvalues --- 0.14230 0.15456 0.15760 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16024 0.16026 0.16038 Eigenvalues --- 0.16074 0.16147 0.16218 0.16914 0.17541 Eigenvalues --- 0.18221 0.19724 0.21881 0.22034 0.22234 Eigenvalues --- 0.22879 0.23141 0.23483 0.24139 0.24252 Eigenvalues --- 0.24491 0.24896 0.24972 0.25136 0.25460 Eigenvalues --- 0.25741 0.26001 0.26416 0.27460 0.27683 Eigenvalues --- 0.28885 0.29207 0.29619 0.30855 0.32254 Eigenvalues --- 0.32847 0.32921 0.34504 0.34651 0.34713 Eigenvalues --- 0.34787 0.34926 0.35107 0.35270 0.35471 Eigenvalues --- 0.35538 0.35601 0.35626 0.35669 0.35732 Eigenvalues --- 0.35882 0.35916 0.36046 0.36131 0.36630 Eigenvalues --- 0.37923 0.40999 0.42606 0.42971 0.43119 Eigenvalues --- 0.43567 0.44699 0.45771 0.46532 0.46911 Eigenvalues --- 0.47289 0.47483 0.48002 0.48168 0.48807 Eigenvalues --- 0.49693 0.49989 0.51433 0.52332 0.52677 Eigenvalues --- 0.53852 0.54859 0.56740 0.58288 0.62973 Eigenvalues --- 0.64225 0.68103 1.30799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.07085757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17433290D-03 Quartic linear search produced a step of -0.61974. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90347 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 0.00000 2.14357 A56 2.21026 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 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0.00171 D10 -0.99010 -0.00000 -0.00000 -0.00000 -0.00001 -0.99011 D11 1.09651 -0.00000 -0.00000 -0.00000 -0.00001 1.09651 D12 -3.12425 -0.00000 -0.00000 -0.00000 -0.00001 -3.12425 D13 2.11076 -0.00000 -0.00000 -0.00001 -0.00001 2.11074 D14 -2.08582 0.00000 -0.00000 -0.00001 -0.00001 -2.08583 D15 -0.02339 0.00000 -0.00000 -0.00001 -0.00001 -0.02340 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D19 0.03582 0.00000 0.00000 0.00000 0.00000 0.03582 D20 -0.00602 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00000 0.00001 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 -0.00000 -0.00000 -3.13894 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-0.94714 D46 -3.03278 0.00000 -0.00000 -0.00000 -0.00000 -3.03278 D47 1.14870 -0.00000 -0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 -0.00000 -0.00000 0.00000 -0.00000 -3.08334 D49 0.06542 -0.00000 -0.00000 0.00000 -0.00000 0.06541 D50 1.14233 0.00000 -0.00000 0.00000 -0.00000 1.14233 D51 -1.99210 0.00000 -0.00000 0.00000 -0.00000 -1.99211 D52 -0.97507 0.00000 -0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 -0.00000 0.00000 -0.00000 2.17369 D54 1.12244 0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07044 0.00000 0.00000 0.00000 0.00001 -3.07043 D57 -1.07159 -0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01871 -0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06167 0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00001 -1.02951 D63 1.94781 0.00000 0.00000 0.00002 0.00002 1.94783 D64 -1.22015 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0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 -0.00000 -0.00001 -0.00000 -0.00001 -3.13288 D87 3.13772 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 0.00000 -0.00000 -0.00000 -0.00000 0.00226 D89 -3.02256 0.00000 -0.00006 -0.00001 -0.00007 -3.02263 D90 0.11999 -0.00000 -0.00006 -0.00001 -0.00007 0.11992 D91 0.12574 -0.00000 -0.00006 -0.00001 -0.00007 0.12566 D92 -3.01490 -0.00000 -0.00006 -0.00001 -0.00007 -3.01497 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.045497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759749 2.566657 2 9 0 -3.543446 -1.055022 1.754645 3 9 0 -7.013407 -1.082250 -1.381411 4 8 0 -0.862331 0.244493 -1.287208 5 7 0 -2.099026 2.037830 0.691498 6 7 0 1.536901 -1.035411 0.247046 7 7 0 -1.809549 2.731378 -0.433498 8 7 0 -3.459858 3.749809 0.708006 9 7 0 8.612176 1.017416 -1.643663 10 6 0 -1.548992 -0.227371 -0.153784 11 6 0 -0.892898 -1.582424 0.254258 12 6 0 -1.400886 0.801083 0.990625 13 6 0 -3.031320 -0.457723 -0.478490 14 6 0 -0.803447 -2.536932 -0.940228 15 6 0 0.470511 -1.411108 0.874461 16 6 0 -3.957856 -0.859285 0.478594 17 6 0 -3.517294 -0.278513 -1.772413 18 6 0 2.641098 -0.992002 1.073307 19 6 0 -5.295856 -1.076205 0.211068 20 6 0 -4.853218 -0.484068 -2.093821 21 6 0 -3.086826 2.660097 1.352040 22 6 0 2.395866 -1.350553 2.367403 23 6 0 -5.720541 -0.879296 -1.091551 24 6 0 3.935183 -0.570505 0.506052 25 6 0 -2.652985 3.745246 -0.378259 26 6 0 5.119428 -0.637579 1.247389 27 6 0 3.985969 -0.089436 -0.805829 28 6 0 6.322544 -0.229806 0.699591 29 6 0 5.185203 0.319968 -1.363250 30 6 0 6.361202 0.252934 -0.611908 31 6 0 7.606803 0.676008 -1.183750 32 1 0 -1.543582 -2.021504 1.015008 33 1 0 -0.341149 1.025301 1.121051 34 1 0 -1.805788 0.414214 1.924128 35 1 0 -0.140023 -2.123266 -1.699000 36 1 0 -1.788609 -2.697616 -1.382214 37 1 0 -0.408844 -3.503368 -0.619141 38 1 0 -1.035539 1.201929 -1.363726 39 1 0 -2.814126 0.022710 -2.538475 40 1 0 -5.978577 -1.386724 0.991347 41 1 0 -5.223748 -0.343227 -3.101750 42 1 0 -3.491595 2.291165 2.283638 43 1 0 3.081601 -1.391271 3.199713 44 1 0 -2.680976 4.504539 -1.146526 45 1 0 5.108581 -1.019254 2.261987 46 1 0 3.068380 -0.041420 -1.378771 47 1 0 7.236021 -0.285972 1.280203 48 1 0 5.216763 0.693558 -2.380270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629863 4.257931 6.293239 0.000000 5 N 5.098623 3.575242 6.179239 2.942915 0.000000 6 N 2.557510 5.299355 8.704128 3.122244 4.781455 7 N 5.972405 4.704380 6.520923 2.794752 1.352932 8 N 7.172570 4.918215 6.351549 4.797423 2.187009 9 N 9.349652 12.790725 15.768203 9.512663 11.010181 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355015 2.390539 3.840854 12 C 3.691026 2.935884 6.377609 2.405900 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118979 6.393304 2.803602 5.026878 15 C 1.748577 4.124726 7.823435 3.031549 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256455 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222280 9.962091 4.401700 5.638656 19 C 6.514865 2.335384 2.342223 4.862635 4.488624 20 C 7.391054 4.105140 2.351971 4.136255 4.658706 21 C 5.970956 3.764665 6.074122 4.212974 1.341372 22 C 1.717605 5.978146 10.132127 5.149388 5.873146 23 C 7.476085 3.587680 1.340415 4.990329 4.980387 24 C 3.983940 7.597607 11.121872 5.186149 6.576434 25 C 7.105458 5.327736 6.582121 4.035827 2.089622 26 C 4.709790 8.687747 12.422319 6.556194 7.718349 27 C 4.970125 8.011272 11.059080 4.883570 6.617735 28 C 6.082374 9.956499 13.524231 7.469589 8.721530 29 C 6.287468 9.370228 12.278951 6.048483 7.760994 30 C 6.764313 10.267101 13.463099 7.255035 8.744152 31 C 8.194885 11.660132 14.726883 8.480751 9.978689 32 H 2.772962 2.341069 6.045164 3.301369 4.109911 33 H 3.318799 3.870903 7.431226 2.584764 2.073611 34 H 3.408557 2.281848 6.347069 3.351357 2.059488 35 H 4.370562 4.965087 6.959022 2.509499 5.183329 36 H 4.781769 3.951892 5.468814 3.085940 5.178908 37 H 3.809013 4.631953 7.075530 3.833853 5.939644 38 H 5.231708 4.594307 6.399429 0.975981 2.460423 39 H 6.470619 4.486010 4.493740 2.329025 3.873603 40 H 6.910531 2.573425 2.606446 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460957 42 H 5.864598 3.388140 6.100465 4.883936 2.130337 43 H 2.453820 6.789148 11.090148 6.193770 6.699909 44 H 8.045482 6.330037 7.073708 4.634140 3.130760 45 H 4.441693 8.666962 12.657840 7.060143 7.985098 46 H 4.893056 7.386604 10.135372 3.942159 5.942338 47 H 6.784520 10.817275 14.517729 8.512127 9.637932 48 H 7.108817 9.843592 12.398721 6.192886 8.047584 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630829 12.598823 0.000000 10 C 3.215016 2.983342 4.495782 10.344979 0.000000 11 C 2.490622 4.463423 5.935308 10.035323 1.559848 12 C 3.543475 2.433346 3.607523 10.356046 1.545745 13 C 4.661413 3.415423 4.392578 11.794264 1.534859 14 C 3.023478 5.387403 7.021133 10.088715 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282522 4.641592 12.885329 2.569405 17 C 5.495088 3.710597 4.731084 12.199183 2.548880 18 C 1.379798 5.995188 7.735624 6.861011 4.432524 19 C 6.832973 5.202643 5.187316 14.186495 3.859096 20 C 6.827683 4.728603 5.264732 13.556325 3.840253 21 C 6.021349 2.196512 1.319623 12.187669 3.601376 22 C 2.309339 6.495593 7.940831 7.767783 4.814543 23 C 7.381509 5.363381 5.456895 14.468211 4.325070 24 C 2.456619 6.692319 8.566944 5.386746 5.534375 25 C 6.387553 1.319986 1.353158 11.659595 4.129271 26 C 3.740783 7.885809 9.651128 4.826643 6.826374 27 C 2.828666 6.456288 8.513040 4.829998 5.574943 28 C 4.874031 8.728313 10.560909 3.505541 7.917660 29 C 4.211913 7.456936 9.528431 3.508449 6.863801 30 C 5.066707 8.540240 10.508260 2.591493 7.937994 31 C 6.466826 9.667219 11.640360 1.157089 9.257727 32 H 3.324383 4.975821 6.088877 10.928998 2.141265 33 H 2.921899 2.735603 4.161718 9.370472 2.157146 34 H 4.010934 3.305702 3.916771 11.028462 2.189816 35 H 2.789731 5.287380 7.162960 9.298814 2.822641 36 H 4.059117 5.511305 6.980787 11.047450 2.769218 37 H 3.259911 6.392848 7.979886 10.142285 3.499807 38 H 3.770640 1.950290 4.081800 9.653539 1.941776 39 H 5.273536 3.574491 4.984764 11.504369 2.711061 40 H 7.560411 6.030733 5.727844 15.020428 4.719814 41 H 7.576274 5.313146 5.863318 13.978918 4.712511 42 H 6.363929 3.225817 2.147385 12.788566 4.007213 43 H 3.351265 7.356617 8.685045 7.736106 5.834638 44 H 7.100956 2.100451 2.148387 11.829728 4.965673 45 H 4.100871 8.318257 9.928593 5.628260 7.126451 46 H 2.444734 5.690004 7.832366 5.650219 4.780721 47 H 5.840294 9.688318 11.446256 3.484482 8.901472 48 H 4.840817 7.570449 9.703705 3.489456 7.181977 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862195 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900758 2.535537 3.615899 6.121880 5.427470 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060803 5.081196 2.790246 5.191191 6.517449 24 C 4.939408 5.530795 7.036633 5.330402 3.584173 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166612 6.682078 8.333409 6.593456 4.727563 27 C 5.211156 5.747911 7.034567 5.380224 4.114443 28 C 7.354624 7.797359 9.430514 7.667567 5.972633 29 C 6.571053 7.010618 8.300533 6.648665 5.498390 30 C 7.532646 7.944721 9.420313 7.695671 6.299093 31 C 8.911414 9.267255 10.721585 9.006364 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758332 1.088596 2.834568 4.233023 3.100829 35 H 2.162070 4.168414 3.552925 1.089488 2.739091 36 H 2.173475 4.245185 2.716279 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742485 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073634 3.421957 5.642333 6.450193 41 H 5.617353 5.715878 3.420722 5.387353 7.026749 42 H 5.086875 2.874594 3.923977 6.397654 5.602757 43 H 4.950645 5.457030 7.195033 5.791827 3.496425 44 H 6.496964 4.463366 5.019269 7.290404 7.000796 45 H 6.353415 6.877728 8.607178 6.892721 4.857002 46 H 4.553372 5.128176 6.179818 4.627196 3.701624 47 H 8.295341 8.709862 10.418291 8.638876 6.870421 48 H 7.031983 7.427501 8.542428 6.982315 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749504 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310794 6.798870 4.487938 4.987973 22 C 6.646708 7.297451 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798466 1.474481 9.249585 9.165304 25 C 4.861953 4.345266 7.250923 5.529780 5.066683 26 C 9.112480 9.156479 2.509590 10.475900 10.518599 27 C 8.083735 7.567628 2.480818 9.389359 8.941246 28 C 10.302025 10.145718 3.778049 11.659428 11.522389 29 C 9.400987 8.732642 3.759061 10.690199 10.097034 30 C 10.435957 9.960617 4.269542 11.761416 11.335892 31 C 11.783966 11.180481 5.703928 13.095586 12.546957 32 H 2.732620 3.834484 4.309851 3.952147 4.793976 33 H 4.128557 4.489985 3.600776 5.458344 5.742157 34 H 2.888384 4.132014 4.740901 4.163711 5.122270 35 H 4.573337 3.848956 4.086573 5.597080 5.005703 36 H 3.398191 2.998778 5.344249 4.179510 3.846818 37 H 4.559790 4.625169 4.298079 5.519353 5.571652 38 H 4.022770 2.918534 4.926472 5.081355 4.236779 39 H 3.344956 1.082604 6.620731 3.863494 2.147659 40 H 2.150447 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393703 1.083075 42 H 3.660727 4.801610 7.060738 4.346273 5.358925 43 H 7.565809 8.337007 2.207954 8.900171 9.581538 44 H 5.748221 4.895789 7.966436 6.310734 5.522880 45 H 9.241556 9.551481 2.739010 10.604801 10.885629 46 H 7.313460 6.601687 2.664369 8.576643 7.966112 47 H 11.237177 11.178207 4.653451 12.602200 12.552807 48 H 9.734375 8.808982 4.626268 10.970973 10.142651 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043302 8.835298 0.000000 24 C 7.775673 2.538228 9.791868 0.000000 25 C 2.087990 7.680932 5.595094 7.925381 0.000000 26 C 8.844672 3.029943 11.092069 1.398755 9.069856 27 C 7.889281 3.766729 9.742785 1.398227 7.678757 28 C 9.864759 4.410949 12.192863 2.419302 9.875369 29 C 9.015290 4.948617 10.974848 2.418631 8.610454 30 C 9.945690 5.212615 12.144155 2.795255 9.669871 31 C 11.167835 6.623557 13.418106 4.229659 10.739287 32 H 4.940909 4.218814 4.815517 5.690457 6.035509 33 H 3.203850 3.832666 6.120535 4.605631 3.871772 34 H 2.648081 4.578733 5.108108 5.994945 4.136968 35 H 6.393204 4.854219 5.749664 4.886781 6.519108 36 H 6.153585 5.777891 4.341758 6.391553 6.577655 37 H 7.003245 4.628223 5.943320 5.360813 7.591877 38 H 3.702623 5.675476 5.133694 5.598720 3.171079 39 H 4.708108 7.286803 3.369636 7.427935 4.306945 40 H 4.986891 8.486821 2.159289 9.959135 6.266777 41 H 5.781232 9.433178 2.138943 9.846517 5.544533 42 H 1.080659 6.923245 5.139253 8.155122 3.146953 43 H 7.607691 1.079181 9.805854 2.942460 8.489474 44 H 3.132015 8.509062 6.182852 8.500626 1.080530 45 H 9.029413 2.734903 11.337357 2.159061 9.482260 46 H 7.255486 4.024912 8.833440 2.140989 6.933533 47 H 10.735252 5.073701 13.185209 3.402323 10.807111 48 H 9.313807 5.888654 11.124715 3.401640 8.674894 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133863 8.073761 7.511001 8.384840 33 H 5.709557 4.866155 6.793948 6.099984 6.965717 34 H 7.037249 6.422678 8.245244 7.725910 8.553200 35 H 6.208889 4.685940 7.148650 5.868573 7.006713 36 H 7.673300 6.362435 8.730109 7.598698 8.701640 37 H 6.500652 5.568139 7.600450 6.816521 7.742311 38 H 6.934359 5.214827 7.774865 6.282952 7.495172 39 H 8.815329 7.018257 9.696781 8.090660 9.378236 40 H 11.126207 10.208084 12.358849 11.536329 12.551058 41 H 11.224212 9.494975 12.156476 10.573952 11.864476 42 H 9.154293 8.433626 10.255819 9.616248 10.469775 43 H 2.921020 4.307787 4.254800 5.307929 5.290335 44 H 9.644611 8.103631 10.338547 8.912596 10.006146 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282757 3.277211 0.000000 34 H 9.915862 2.613039 1.778631 0.000000 35 H 8.253165 3.057151 4.231621 4.726588 0.000000 36 H 9.984713 2.502766 4.713978 4.540449 1.774279 37 H 9.057404 2.480725 4.851979 4.875154 1.772862 38 H 8.660200 4.038193 2.586019 3.467530 3.459954 39 H 10.528905 4.291891 4.529120 4.591823 3.529980 40 H 13.912169 4.480255 6.133130 4.639571 6.470639 41 H 13.013093 5.771302 6.598840 6.124999 5.566013 42 H 11.739078 4.899316 3.588779 2.548360 6.825075 43 H 6.630675 5.153878 4.677166 5.364091 5.908644 44 H 10.977133 6.968151 4.766739 5.188992 7.119654 45 H 4.581281 6.841837 5.931399 7.069475 6.667541 46 H 4.598915 5.560675 4.360263 5.905443 3.838031 47 H 2.670946 8.953426 7.691442 9.091711 8.164394 48 H 2.672875 8.037521 6.577210 8.241487 6.090467 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804890 0.000000 39 H 3.128706 4.680005 2.435973 0.000000 40 H 4.990798 6.172178 6.056493 4.945694 0.000000 41 H 4.505567 6.271613 4.790546 2.501493 4.290932 42 H 6.420792 7.176775 4.530112 5.371929 4.624064 43 H 6.813189 5.588185 6.670870 8.347799 9.325435 44 H 7.261054 8.340701 3.696197 4.694895 7.081783 45 H 7.979243 6.701768 7.471924 9.321985 11.165779 46 H 5.535859 4.965200 4.288158 5.996074 9.448531 47 H 9.713312 8.509002 8.810387 10.755605 13.263510 48 H 7.846745 7.236243 6.354769 8.060412 11.875648 41 42 43 44 45 41 H 0.000000 42 H 6.240416 0.000000 43 H 10.477865 7.589891 0.000000 44 H 5.812868 4.161989 9.319747 0.000000 45 H 11.661205 9.215333 2.264150 10.139401 0.000000 46 H 8.474617 7.866859 4.773341 7.333129 4.286454 47 H 13.207976 11.078369 4.708015 11.277626 2.455118 48 H 10.516640 10.006992 6.327847 8.855506 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990951449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000003 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2243 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3105 1656. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000001019 -0.000000748 2 9 0.000000101 -0.000000859 -0.000000230 3 9 -0.000000193 0.000000169 -0.000000140 4 8 -0.000000085 0.000000457 -0.000000056 5 7 -0.000000280 -0.000000362 0.000000869 6 7 0.000000140 -0.000000150 -0.000000380 7 7 0.000000075 0.000000215 0.000001308 8 7 -0.000000050 -0.000000168 0.000001755 9 7 -0.000000290 0.000000975 0.000000122 10 6 0.000000025 -0.000000117 0.000000261 11 6 0.000000011 -0.000000037 -0.000000444 12 6 0.000000072 -0.000000534 0.000000330 13 6 -0.000000077 0.000000049 -0.000000187 14 6 0.000000076 0.000000249 -0.000000964 15 6 0.000000228 -0.000000278 -0.000000450 16 6 0.000000198 -0.000000340 0.000000030 17 6 -0.000000069 0.000000517 0.000000051 18 6 0.000000038 -0.000000297 -0.000000456 19 6 -0.000000123 -0.000000363 -0.000000211 20 6 -0.000000121 0.000000595 0.000000030 21 6 0.000000075 -0.000000833 0.000001040 22 6 0.000000149 -0.000000749 -0.000000611 23 6 0.000000302 0.000000221 0.000000073 24 6 0.000000034 0.000000003 -0.000000326 25 6 -0.000000438 -0.000000322 0.000001575 26 6 0.000000129 -0.000000284 -0.000000477 27 6 -0.000000091 0.000000576 -0.000000281 28 6 -0.000000127 -0.000000112 -0.000000063 29 6 -0.000000277 0.000000728 -0.000000120 30 6 -0.000000108 0.000000519 -0.000000155 31 6 0.000000328 0.000000964 -0.000000243 32 1 0.000000194 -0.000000461 -0.000000654 33 1 -0.000000020 -0.000000438 0.000000466 34 1 0.000000007 -0.000000872 0.000000307 35 1 0.000000022 0.000000667 -0.000000796 36 1 0.000000065 0.000000451 -0.000000921 37 1 0.000000114 0.000000221 -0.000001306 38 1 -0.000000083 0.000000544 0.000000515 39 1 -0.000000098 0.000000850 0.000000190 40 1 0.000000140 -0.000000672 -0.000000186 41 1 -0.000000118 0.000000957 0.000000123 42 1 -0.000000066 -0.000000944 0.000001099 43 1 0.000000213 -0.000001087 -0.000000643 44 1 -0.000000292 0.000000329 0.000001944 45 1 0.000000181 -0.000000666 -0.000000575 46 1 0.000000007 0.000000697 -0.000000124 47 1 0.000000136 -0.000000196 -0.000000336 48 1 -0.000000164 0.000001210 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000059 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 74 76 119 153 DE= -4.32D-11 DEPred=-1.05D-11 R= 4.13D+00 Trust test= 4.13D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00319 0.00329 0.00482 0.00641 Eigenvalues --- 0.00928 0.01060 0.01222 0.01579 0.01760 Eigenvalues --- 0.01860 0.01994 0.02045 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02383 0.02443 0.02541 Eigenvalues --- 0.02665 0.02970 0.03211 0.03971 0.04970 Eigenvalues --- 0.05168 0.05239 0.05494 0.05608 0.05690 Eigenvalues --- 0.05856 0.06142 0.06610 0.06713 0.07565 Eigenvalues --- 0.08332 0.08554 0.09038 0.09451 0.12647 Eigenvalues --- 0.14227 0.15449 0.15758 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16023 0.16027 0.16039 Eigenvalues --- 0.16068 0.16147 0.16217 0.16907 0.17530 Eigenvalues --- 0.18212 0.19726 0.21890 0.22035 0.22233 Eigenvalues --- 0.22883 0.23137 0.23475 0.24136 0.24248 Eigenvalues --- 0.24493 0.24896 0.24964 0.25121 0.25455 Eigenvalues --- 0.25739 0.26001 0.26413 0.27442 0.27697 Eigenvalues --- 0.28887 0.29193 0.29618 0.30875 0.32254 Eigenvalues --- 0.32840 0.32916 0.34501 0.34650 0.34711 Eigenvalues --- 0.34787 0.34923 0.35104 0.35264 0.35471 Eigenvalues --- 0.35538 0.35599 0.35625 0.35669 0.35732 Eigenvalues --- 0.35881 0.35915 0.36045 0.36127 0.36614 Eigenvalues --- 0.37875 0.40946 0.42576 0.42974 0.43094 Eigenvalues --- 0.43568 0.44695 0.45762 0.46531 0.46922 Eigenvalues --- 0.47310 0.47472 0.47982 0.48168 0.48842 Eigenvalues --- 0.49696 0.49993 0.51444 0.52302 0.52674 Eigenvalues --- 0.53859 0.54830 0.56740 0.58034 0.62875 Eigenvalues --- 0.64117 0.68051 1.30738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.74123781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05194880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 -0.00000 0.00000 0.00000 0.00000 3.12450 D3 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 -0.00000 -0.00000 3.13124 D5 -2.79978 0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 0.00000 0.00000 -0.00000 -0.00000 -0.71854 D7 1.40387 -0.00000 0.00000 -0.00000 -0.00000 1.40386 D8 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99011 -0.00000 0.00000 0.00001 0.00001 -0.99010 D11 1.09651 0.00000 0.00000 0.00000 0.00000 1.09651 D12 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D13 2.11074 0.00000 0.00000 0.00001 0.00001 2.11075 D14 -2.08583 0.00000 0.00000 0.00001 0.00001 -2.08582 D15 -0.02340 0.00000 0.00000 0.00001 0.00001 -0.02339 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 -0.00000 0.00000 -0.00000 -0.00000 -3.11066 D19 0.03582 0.00000 0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 -0.00000 -0.00000 -3.12295 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 0.00000 0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14113 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96058 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 -0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 0.00000 0.00000 -0.00000 -0.00000 2.17369 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 0.00000 0.00000 -0.00001 -0.00001 1.94782 D64 -1.22014 0.00000 0.00000 -0.00001 -0.00001 -1.22014 D65 -2.15827 0.00000 0.00000 -0.00001 -0.00001 -2.15827 D66 0.95696 -0.00000 0.00000 -0.00001 -0.00001 0.95695 D67 -0.09073 0.00000 0.00000 -0.00001 -0.00001 -0.09074 D68 3.02449 -0.00000 0.00000 -0.00001 -0.00001 3.02449 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13288 -0.00000 0.00000 0.00001 0.00001 -3.13287 D87 3.13773 0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02263 0.00000 0.00000 0.00004 0.00004 -3.02259 D90 0.11992 0.00000 0.00000 0.00004 0.00004 0.11996 D91 0.12566 0.00000 0.00000 0.00004 0.00004 0.12571 D92 -3.01497 0.00000 0.00000 0.00004 0.00004 -3.01493 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01526 0.00000 0.00000 0.00001 0.00001 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.160765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759728 2.566665 2 9 0 -3.543446 -1.055020 1.754645 3 9 0 -7.013406 -1.082257 -1.381414 4 8 0 -0.862331 0.244490 -1.287209 5 7 0 -2.099028 2.037830 0.691493 6 7 0 1.536902 -1.035415 0.247047 7 7 0 -1.809557 2.731373 -0.433508 8 7 0 -3.459855 3.749813 0.708004 9 7 0 8.612177 1.017415 -1.643662 10 6 0 -1.548992 -0.227372 -0.153784 11 6 0 -0.892898 -1.582424 0.254262 12 6 0 -1.400886 0.801085 0.990622 13 6 0 -3.031319 -0.457725 -0.478491 14 6 0 -0.803446 -2.536935 -0.940223 15 6 0 0.470511 -1.411105 0.874464 16 6 0 -3.957856 -0.859286 0.478593 17 6 0 -3.517293 -0.278519 -1.772414 18 6 0 2.641098 -0.991998 1.073309 19 6 0 -5.295855 -1.076208 0.211067 20 6 0 -4.853216 -0.484075 -2.093822 21 6 0 -3.086821 2.660103 1.352039 22 6 0 2.395863 -1.350534 2.367409 23 6 0 -5.720539 -0.879302 -1.091552 24 6 0 3.935183 -0.570504 0.506052 25 6 0 -2.652989 3.745244 -0.378267 26 6 0 5.119434 -0.637614 1.247377 27 6 0 3.985964 -0.089403 -0.805817 28 6 0 6.322550 -0.229841 0.699579 29 6 0 5.185197 0.320000 -1.363237 30 6 0 6.361203 0.252933 -0.611907 31 6 0 7.606804 0.676006 -1.183750 32 1 0 -1.543582 -2.021502 1.015012 33 1 0 -0.341149 1.025304 1.121047 34 1 0 -1.805788 0.414218 1.924127 35 1 0 -0.140024 -2.123270 -1.698996 36 1 0 -1.788608 -2.697622 -1.382207 37 1 0 -0.408841 -3.503370 -0.619134 38 1 0 -1.035543 1.201924 -1.363731 39 1 0 -2.814124 0.022703 -2.538476 40 1 0 -5.978577 -1.386725 0.991346 41 1 0 -5.223745 -0.343237 -3.101753 42 1 0 -3.491586 2.291176 2.283641 43 1 0 3.081597 -1.391239 3.199721 44 1 0 -2.680984 4.504534 -1.146537 45 1 0 5.108590 -1.019319 2.261964 46 1 0 3.068370 -0.041362 -1.378749 47 1 0 7.236031 -0.286035 1.280182 48 1 0 5.216754 0.693615 -2.380249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415988 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629858 4.257931 6.293239 0.000000 5 N 5.098612 3.575243 6.179239 2.942915 0.000000 6 N 2.557510 5.299356 8.704128 3.122245 4.781460 7 N 5.972396 4.704377 6.520916 2.794751 1.352932 8 N 7.172556 4.918218 6.351557 4.797426 2.187009 9 N 9.349651 12.790726 15.768203 9.512664 11.010182 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355015 2.390539 3.840854 12 C 3.691015 2.935885 6.377610 2.405900 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909610 14 C 3.909408 4.118978 6.393304 2.803603 5.026878 15 C 1.748577 4.124726 7.823434 3.031549 4.304784 16 C 5.218951 1.355860 3.584093 3.730771 3.448746 17 C 6.256452 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222280 9.962090 4.401699 5.638655 19 C 6.514862 2.335384 2.342223 4.862634 4.488624 20 C 7.391051 4.105140 2.351971 4.136254 4.658706 21 C 5.970941 3.764669 6.074132 4.212977 1.341372 22 C 1.717605 5.978144 10.132126 5.149384 5.873138 23 C 7.476083 3.587680 1.340415 4.990329 4.980387 24 C 3.983940 7.597607 11.121871 5.186149 6.576435 25 C 7.105447 5.327735 6.582119 4.035829 2.089622 26 C 4.709790 8.687752 12.422320 6.556199 7.718368 27 C 4.970124 8.011267 11.059077 4.883562 6.617717 28 C 6.082374 9.956504 13.524232 7.469593 8.721547 29 C 6.287467 9.370223 12.278948 6.048477 7.760979 30 C 6.764312 10.267102 13.463098 7.255035 8.744153 31 C 8.194885 11.660133 14.726883 8.480752 9.978691 32 H 2.772963 2.341069 6.045164 3.301370 4.109911 33 H 3.318788 3.870904 7.431226 2.584762 2.073611 34 H 3.408545 2.281851 6.347071 3.351357 2.059488 35 H 4.370567 4.965086 6.959019 2.509498 5.183328 36 H 4.781773 3.951891 5.468813 3.085942 5.178910 37 H 3.809021 4.631953 7.075531 3.833853 5.939644 38 H 5.231704 4.594306 6.399425 0.975981 2.460424 39 H 6.470616 4.486010 4.493739 2.329025 3.873603 40 H 6.910528 2.573424 2.606446 5.833408 5.183473 41 H 8.348626 5.187932 2.590097 4.760245 5.460957 42 H 5.864582 3.388149 6.100483 4.883940 2.130337 43 H 2.453821 6.789145 11.090146 6.193764 6.699895 44 H 8.045472 6.330035 7.073703 4.634141 3.130760 45 H 4.441694 8.666971 12.657841 7.060151 7.985130 46 H 4.893055 7.386594 10.135367 3.942144 5.942302 47 H 6.784520 10.817282 14.517731 8.512134 9.637958 48 H 7.108816 9.843585 12.398717 6.192876 8.047557 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933864 2.250278 0.000000 9 N 7.605814 10.630836 12.598821 0.000000 10 C 3.215018 2.983340 4.495785 10.344979 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543478 2.433346 3.607523 10.356046 1.545745 13 C 4.661414 3.415418 4.392584 11.794265 1.534859 14 C 3.023475 5.387401 7.021136 10.088717 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556738 16 C 5.502454 4.282517 4.641597 12.885329 2.569405 17 C 5.495089 3.710591 4.731092 12.199183 2.548880 18 C 1.379798 5.995191 7.735622 6.861011 4.432523 19 C 6.832974 5.202637 5.187323 14.186495 3.859096 20 C 6.827683 4.728596 5.264741 13.556325 3.840253 21 C 6.021352 2.196512 1.319623 12.187667 3.601380 22 C 2.309339 6.495588 7.940819 7.767782 4.814539 23 C 7.381509 5.363374 5.456903 14.468211 4.325070 24 C 2.456619 6.692325 8.566944 5.386746 5.534375 25 C 6.387559 1.319986 1.353158 11.659599 4.129272 26 C 3.740780 7.885833 9.651147 4.826643 6.826379 27 C 2.828668 6.456272 8.513017 4.829998 5.574937 28 C 4.874029 8.728336 10.560927 3.505541 7.917664 29 C 4.211914 7.456923 9.528410 3.508450 6.863796 30 C 5.066707 8.540246 10.508259 2.591494 7.937994 31 C 6.466827 9.667225 11.640359 1.157089 9.257728 32 H 3.324382 4.975820 6.088878 10.928998 2.141265 33 H 2.921903 2.735605 4.161716 9.370471 2.157145 34 H 4.010936 3.305702 3.916770 11.028461 2.189816 35 H 2.789730 5.287378 7.162962 9.298816 2.822640 36 H 4.059116 5.511303 6.980793 11.047452 2.769219 37 H 3.259906 6.392846 7.979890 10.142284 3.499808 38 H 3.770646 1.950289 4.081803 9.653544 1.941776 39 H 5.273536 3.574485 4.984771 11.504369 2.711061 40 H 7.560411 6.030727 5.727850 15.020428 4.719814 41 H 7.576274 5.313139 5.863328 13.978918 4.712510 42 H 6.363930 3.225817 2.147385 12.788559 4.007218 43 H 3.351265 7.356607 8.685025 7.736103 5.834633 44 H 7.100963 2.100451 2.148387 11.829735 4.965673 45 H 4.100866 8.318294 9.928629 5.628261 7.126459 46 H 2.444739 5.689966 7.832323 5.650220 4.780708 47 H 5.840292 9.688351 11.446285 3.484483 8.901480 48 H 4.840820 7.570422 9.703669 3.489457 7.181969 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507608 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091456 1.391306 3.844196 4.480139 17 C 3.563009 3.644049 1.393744 3.627388 4.918464 18 C 3.675400 4.422626 5.905069 4.278554 2.219603 19 C 4.432173 4.393486 2.446658 4.862194 5.814054 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900760 2.535536 3.615906 6.121884 5.427469 22 C 3.916007 4.576058 6.192783 4.752215 2.437116 23 C 5.060802 5.081196 2.790246 5.191190 6.517449 24 C 4.939407 5.530796 7.036633 5.330401 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157396 26 C 6.166609 6.682092 8.333412 6.593445 4.727561 27 C 5.211158 5.747896 7.034562 5.380235 4.114444 28 C 7.354622 7.797370 9.430517 7.667558 5.972632 29 C 6.571054 7.010606 8.300529 6.648674 5.498391 30 C 7.532646 7.944721 9.420313 7.695671 6.299093 31 C 8.911415 9.267255 10.721586 9.006365 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758332 1.088596 2.834570 4.233023 3.100827 35 H 2.162070 4.168414 3.552923 1.089489 2.739092 36 H 2.173475 4.245186 2.716279 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769920 3.755748 39 H 3.750591 3.880419 2.126388 3.626153 4.949020 40 H 5.142541 5.073634 3.421957 5.642332 6.450193 41 H 5.617353 5.715878 3.420722 5.387352 7.026748 42 H 5.086879 2.874594 3.923987 6.397659 5.602756 43 H 4.950646 5.457019 7.195029 5.791832 3.496425 44 H 6.496965 4.463366 5.019267 7.290405 7.000797 45 H 6.353409 6.877751 8.607183 6.892702 4.856998 46 H 4.553376 5.128147 6.179809 4.627218 3.701627 47 H 8.295338 8.709881 10.418296 8.638863 6.870419 48 H 7.031987 7.427481 8.542422 6.982330 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627027 6.821507 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749504 1.389334 8.151898 2.420551 0.000000 21 C 3.729304 4.310802 6.798866 4.487946 4.987982 22 C 6.646705 7.297449 1.365057 7.992972 8.555845 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861952 4.345266 7.250923 5.529778 5.066682 26 C 9.112483 9.156480 2.509589 10.475903 10.518599 27 C 8.083730 7.567624 2.480818 9.389356 8.941243 28 C 10.302028 10.145719 3.778048 11.659430 11.522390 29 C 9.400983 8.732639 3.759061 10.690196 10.097031 30 C 10.435957 9.960617 4.269542 11.761416 11.335892 31 C 11.783966 11.180481 5.703928 13.095586 12.546957 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128558 4.489984 3.600775 5.458344 5.742156 34 H 2.888387 4.132015 4.740899 4.163714 5.122272 35 H 4.573335 3.848953 4.086574 5.597078 5.005700 36 H 3.398190 2.998779 5.344250 4.179509 3.846818 37 H 4.559791 4.625169 4.298078 5.519353 5.571653 38 H 4.022768 2.918530 4.926474 5.081352 4.236774 39 H 3.344956 1.082604 6.620729 3.863494 2.147658 40 H 2.150447 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393703 1.083075 42 H 3.660740 4.801622 7.060732 4.346288 5.358941 43 H 7.565805 8.337003 2.207954 8.900169 9.581535 44 H 5.748219 4.895787 7.966438 6.310731 5.522877 45 H 9.241562 9.551484 2.739008 10.604806 10.885630 46 H 7.313451 6.601679 2.664369 8.576636 7.966106 47 H 11.237183 11.178210 4.653450 12.602205 12.552810 48 H 9.734369 8.808977 4.626268 10.970968 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868479 0.000000 23 C 5.043312 8.835296 0.000000 24 C 7.775671 2.538228 9.791868 0.000000 25 C 2.087990 7.680924 5.595092 7.925385 0.000000 26 C 8.844688 3.029944 11.092070 1.398755 9.069880 27 C 7.889259 3.766727 9.742781 1.398227 7.678738 28 C 9.864773 4.410950 12.192865 2.419302 9.875392 29 C 9.015270 4.948615 10.974845 2.418631 8.610437 30 C 9.945688 5.212614 12.144155 2.795255 9.669875 31 C 11.167833 6.623556 13.418106 4.229660 10.739291 32 H 4.940911 4.218815 4.815518 5.690457 6.035509 33 H 3.203847 3.832657 6.120535 4.605632 3.871772 34 H 2.648080 4.578724 5.108110 5.994944 4.136967 35 H 6.393206 4.854223 5.749661 4.886781 6.519108 36 H 6.153591 5.777894 4.341757 6.391552 6.577657 37 H 7.003249 4.628229 5.943320 5.360810 7.591878 38 H 3.702626 5.675473 5.133690 5.598724 3.171080 39 H 4.708115 7.286800 3.369636 7.427934 4.306945 40 H 4.986899 8.486819 2.159289 9.959135 6.266776 41 H 5.781242 9.433176 2.138943 9.846516 5.544532 42 H 1.080659 6.923230 5.139269 8.155117 3.146953 43 H 7.607672 1.079181 9.805851 2.942459 8.489460 44 H 3.132015 8.509055 6.182848 8.500632 1.080530 45 H 9.029445 2.734906 11.337360 2.159061 9.482299 46 H 7.255446 4.024909 8.833434 2.140989 6.933492 47 H 10.735277 5.073702 13.185212 3.402323 10.807145 48 H 9.313775 5.888652 11.124710 3.401640 8.674862 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809179 6.133865 8.073758 7.511003 8.384840 33 H 5.709573 4.866136 6.793962 6.099970 6.965717 34 H 7.037260 6.422664 8.245253 7.725899 8.553199 35 H 6.208879 4.685953 7.148642 5.868584 7.006714 36 H 7.673290 6.362445 8.730101 7.598708 8.701640 37 H 6.500633 5.568153 7.600435 6.816532 7.742309 38 H 6.934373 5.214818 7.774878 6.282945 7.495176 39 H 8.815330 7.018253 9.696783 8.090656 9.378235 40 H 11.126210 10.208080 12.358852 11.536326 12.551058 41 H 11.224212 9.494972 12.156476 10.573949 11.864475 42 H 9.154305 8.433602 10.255829 9.616227 10.469769 43 H 2.921023 4.307783 4.254801 5.307925 5.290333 44 H 9.644638 8.103613 10.338573 8.912581 10.006152 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282757 3.277211 0.000000 34 H 9.915861 2.613039 1.778631 0.000000 35 H 8.253167 3.057151 4.231620 4.726588 0.000000 36 H 9.984714 2.502766 4.713979 4.540450 1.774279 37 H 9.057402 2.480726 4.851979 4.875154 1.772862 38 H 8.660204 4.038193 2.586020 3.467531 3.459953 39 H 10.528905 4.291891 4.529119 4.591824 3.529978 40 H 13.912170 4.480255 6.133131 4.639574 6.470637 41 H 13.013093 5.771302 6.598839 6.125001 5.566010 42 H 11.739073 4.899319 3.588775 2.548359 6.825078 43 H 6.630673 5.153879 4.677153 5.364079 5.908649 44 H 10.977140 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841831 5.931428 7.069497 6.667522 46 H 4.598916 5.560679 4.360227 5.905418 3.838058 47 H 2.670946 8.953422 7.691463 9.091728 8.164381 48 H 2.672875 8.037524 6.577186 8.241468 6.090485 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128708 4.680006 2.435968 0.000000 40 H 4.990796 6.172179 6.056491 4.945694 0.000000 41 H 4.505567 6.271614 4.790541 2.501493 4.290932 42 H 6.420801 7.176780 4.530115 5.371940 4.624079 43 H 6.813193 5.588194 6.670865 8.347794 9.325432 44 H 7.261056 8.340702 3.696198 4.694894 7.081779 45 H 7.979225 6.701737 7.471945 9.321987 11.165784 46 H 5.535880 4.965230 4.288134 5.996066 9.448524 47 H 9.713299 8.508979 8.810405 10.755608 13.263514 48 H 7.846762 7.236264 6.354754 8.060407 11.875643 41 42 43 44 45 41 H 0.000000 42 H 6.240431 0.000000 43 H 10.477862 7.589869 0.000000 44 H 5.812864 4.161989 9.319734 0.000000 45 H 11.661205 9.215360 2.264159 10.139443 0.000000 46 H 8.474612 7.866820 4.773336 7.333088 4.286454 47 H 13.207977 11.078389 4.708018 11.277664 2.455119 48 H 10.516637 10.006960 6.327841 8.855473 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992619135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2798 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3393 455. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000001104 -0.000000735 2 9 0.000000089 -0.000000816 -0.000000319 3 9 -0.000000186 0.000000169 -0.000000130 4 8 0.000000025 0.000000353 -0.000000124 5 7 -0.000000388 -0.000000542 0.000001036 6 7 0.000000124 -0.000000025 -0.000000502 7 7 0.000000319 0.000000331 0.000001209 8 7 -0.000000114 -0.000000239 0.000001652 9 7 -0.000000021 0.000001054 -0.000000021 10 6 0.000000016 -0.000000089 0.000000242 11 6 -0.000000011 -0.000000137 -0.000000402 12 6 0.000000044 -0.000000546 0.000000328 13 6 -0.000000062 0.000000035 -0.000000180 14 6 0.000000116 0.000000260 -0.000000979 15 6 0.000000216 -0.000000142 -0.000000429 16 6 0.000000056 -0.000000404 0.000000166 17 6 -0.000000115 0.000000534 0.000000004 18 6 -0.000000157 -0.000000310 -0.000000556 19 6 0.000000009 -0.000000345 -0.000000139 20 6 -0.000000165 0.000000588 0.000000062 21 6 0.000000111 -0.000000754 0.000001070 22 6 0.000000206 -0.000000850 -0.000000457 23 6 0.000000306 0.000000239 -0.000000008 24 6 0.000000019 0.000000023 -0.000000363 25 6 -0.000000641 -0.000000190 0.000001690 26 6 0.000000316 -0.000000205 -0.000000329 27 6 -0.000000001 0.000000513 -0.000000457 28 6 0.000000019 0.000000044 -0.000000359 29 6 0.000000138 0.000000731 0.000000023 30 6 0.000000054 0.000000602 -0.000000330 31 6 -0.000000605 0.000000658 0.000000217 32 1 0.000000198 -0.000000446 -0.000000699 33 1 0.000000003 -0.000000425 0.000000496 34 1 -0.000000001 -0.000000878 0.000000285 35 1 0.000000013 0.000000650 -0.000000796 36 1 0.000000082 0.000000475 -0.000000904 37 1 0.000000087 0.000000258 -0.000001289 38 1 -0.000000090 0.000000567 0.000000574 39 1 -0.000000090 0.000000832 0.000000190 40 1 0.000000133 -0.000000677 -0.000000199 41 1 -0.000000131 0.000000957 0.000000116 42 1 -0.000000037 -0.000000938 0.000001027 43 1 0.000000222 -0.000001135 -0.000000633 44 1 -0.000000242 0.000000290 0.000001925 45 1 0.000000151 -0.000000575 -0.000000573 46 1 0.000000010 0.000000646 -0.000000124 47 1 0.000000017 -0.000000143 -0.000000337 48 1 -0.000000211 0.000001103 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000087 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 74 76 119 154 DE= 3.91D-11 DEPred=-9.16D-12 R=-4.27D+00 Trust test=-4.27D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00313 0.00322 0.00349 0.00457 0.00629 Eigenvalues --- 0.00922 0.01046 0.01223 0.01580 0.01739 Eigenvalues --- 0.01860 0.01997 0.02044 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02204 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02267 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02384 0.02413 0.02541 Eigenvalues --- 0.02651 0.02969 0.03180 0.03972 0.04962 Eigenvalues --- 0.05164 0.05224 0.05494 0.05606 0.05690 Eigenvalues --- 0.05857 0.06134 0.06610 0.06690 0.07450 Eigenvalues --- 0.08190 0.08529 0.08968 0.09451 0.12660 Eigenvalues --- 0.14229 0.15439 0.15570 0.15987 0.16000 Eigenvalues --- 0.16003 0.16004 0.16024 0.16027 0.16037 Eigenvalues --- 0.16054 0.16136 0.16220 0.16895 0.17529 Eigenvalues --- 0.18180 0.19740 0.21896 0.22044 0.22233 Eigenvalues --- 0.22865 0.23140 0.23442 0.24122 0.24255 Eigenvalues --- 0.24467 0.24894 0.24956 0.25112 0.25443 Eigenvalues --- 0.25735 0.26000 0.26413 0.27362 0.27649 Eigenvalues --- 0.28879 0.29205 0.29632 0.30833 0.32236 Eigenvalues --- 0.32821 0.32917 0.34495 0.34646 0.34707 Eigenvalues --- 0.34788 0.34914 0.35105 0.35268 0.35472 Eigenvalues --- 0.35538 0.35598 0.35619 0.35666 0.35732 Eigenvalues --- 0.35882 0.35914 0.36035 0.36125 0.36592 Eigenvalues --- 0.37897 0.41010 0.42637 0.42932 0.43098 Eigenvalues --- 0.43592 0.44712 0.45750 0.46530 0.46872 Eigenvalues --- 0.47219 0.47397 0.47978 0.48167 0.48686 Eigenvalues --- 0.49695 0.49991 0.51438 0.52310 0.52656 Eigenvalues --- 0.53849 0.54824 0.56741 0.58186 0.62946 Eigenvalues --- 0.64116 0.68039 1.30673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.37860154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12909564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12439 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.477256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759752 2.566651 2 9 0 -3.543441 -1.055044 1.754640 3 9 0 -7.013412 -1.082234 -1.381406 4 8 0 -0.862334 0.244495 -1.287209 5 7 0 -2.099028 2.037824 0.691505 6 7 0 1.536903 -1.035414 0.247041 7 7 0 -1.809542 2.731379 -0.433485 8 7 0 -3.459855 3.749807 0.708016 9 7 0 8.612180 1.017410 -1.643664 10 6 0 -1.548993 -0.227374 -0.153785 11 6 0 -0.892897 -1.582427 0.254251 12 6 0 -1.400889 0.801076 0.990628 13 6 0 -3.031321 -0.457724 -0.478492 14 6 0 -0.803446 -2.536929 -0.940240 15 6 0 0.470512 -1.411111 0.874454 16 6 0 -3.957855 -0.859294 0.478592 17 6 0 -3.517299 -0.278501 -1.772411 18 6 0 2.641098 -0.992001 1.073304 19 6 0 -5.295856 -1.076209 0.211069 20 6 0 -4.853224 -0.484049 -2.093816 21 6 0 -3.086829 2.660090 1.352045 22 6 0 2.395864 -1.350552 2.367400 23 6 0 -5.720544 -0.879286 -1.091547 24 6 0 3.935184 -0.570503 0.506050 25 6 0 -2.652979 3.745246 -0.378246 26 6 0 5.119421 -0.637534 1.247404 27 6 0 3.985979 -0.089479 -0.805847 28 6 0 6.322537 -0.229763 0.699607 29 6 0 5.185214 0.319922 -1.363267 30 6 0 6.361205 0.252931 -0.611909 31 6 0 7.606807 0.676002 -1.183751 32 1 0 -1.543579 -2.021512 1.014999 33 1 0 -0.341153 1.025293 1.121060 34 1 0 -1.805796 0.414201 1.924128 35 1 0 -0.140022 -2.123259 -1.699010 36 1 0 -1.788607 -2.697612 -1.382226 37 1 0 -0.408842 -3.503367 -0.619158 38 1 0 -1.035533 1.201933 -1.363718 39 1 0 -2.814132 0.022729 -2.538471 40 1 0 -5.978574 -1.386735 0.991347 41 1 0 -5.223757 -0.343198 -3.101743 42 1 0 -3.491605 2.291157 2.283640 43 1 0 3.081598 -1.391271 3.199711 44 1 0 -2.680965 4.504544 -1.146509 45 1 0 5.108566 -1.019170 2.262017 46 1 0 3.068397 -0.041495 -1.378802 47 1 0 7.236007 -0.285894 1.280234 48 1 0 5.216781 0.693476 -2.380301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415983 0.000000 3 F 8.726756 4.677203 0.000000 4 O 4.629861 4.257932 6.293239 0.000000 5 N 5.098616 3.575251 6.179231 2.942915 0.000000 6 N 2.557510 5.299352 8.704133 3.122247 4.781457 7 N 5.972394 4.704392 6.520925 2.794752 1.352932 8 N 7.172563 4.918232 6.351541 4.797421 2.187009 9 N 9.349652 12.790726 15.768209 9.512669 11.010188 10 C 3.871288 2.881830 5.665485 1.406702 2.479552 11 C 2.836171 3.091065 6.355020 2.390539 3.840854 12 C 3.691019 2.935885 6.377603 2.405902 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909609 14 C 3.909406 4.118973 6.393313 2.803601 5.026877 15 C 1.748576 4.124722 7.823439 3.031550 4.304783 16 C 5.218949 1.355860 3.584094 3.730771 3.448748 17 C 6.256455 3.611619 3.608557 2.749142 3.667115 18 C 2.536731 6.222276 9.962094 4.401702 5.638653 19 C 6.514861 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105141 2.351971 4.136254 4.658697 21 C 5.970951 3.764677 6.074109 4.212972 1.341372 22 C 1.717605 5.978139 10.132128 5.149387 5.873140 23 C 7.476083 3.587680 1.340416 4.990328 4.980380 24 C 3.983940 7.597604 11.121876 5.186152 6.576433 25 C 7.105448 5.327749 6.582117 4.035824 2.089622 26 C 4.709789 8.687737 12.422320 6.556190 7.718327 27 C 4.970127 8.011278 11.059089 4.883583 6.617764 28 C 6.082374 9.956491 13.524233 7.469587 8.721512 29 C 6.287470 9.370235 12.278960 6.048496 7.761022 30 C 6.764313 10.267101 13.463105 7.255041 8.744157 31 C 8.194886 11.660133 14.726889 8.480757 9.978696 32 H 2.772959 2.341064 6.045170 3.301370 4.109913 33 H 3.318788 3.870901 7.431221 2.584769 2.073611 34 H 3.408554 2.281846 6.347058 3.351358 2.059488 35 H 4.370564 4.965082 6.959030 2.509497 5.183328 36 H 4.781771 3.951886 5.468824 3.085936 5.178907 37 H 3.809019 4.631945 7.075539 3.833852 5.939644 38 H 5.231699 4.594312 6.399436 0.975981 2.460422 39 H 6.470619 4.486010 4.493740 2.329024 3.873593 40 H 6.910525 2.573424 2.606447 5.833408 5.183473 41 H 8.348630 5.187932 2.590096 4.760245 5.460946 42 H 5.864600 3.388154 6.100447 4.883938 2.130338 43 H 2.453820 6.789141 11.090148 6.193770 6.699902 44 H 8.045472 6.330052 7.073709 4.634138 3.130760 45 H 4.441693 8.666946 12.657839 7.060135 7.985057 46 H 4.893060 7.386619 10.135384 3.942185 5.942392 47 H 6.784519 10.817262 14.517728 8.512121 9.637902 48 H 7.108818 9.843604 12.398732 6.192905 8.047629 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605813 10.630829 12.598827 0.000000 10 C 3.215019 2.983344 4.495783 10.344983 0.000000 11 C 2.490623 4.463423 5.935309 10.035324 1.559847 12 C 3.543478 2.433345 3.607524 10.356054 1.545744 13 C 4.661416 3.415429 4.392580 11.794269 1.534859 14 C 3.023478 5.387403 7.021133 10.088714 2.551156 15 C 1.293053 4.906076 6.489265 8.861455 2.556738 16 C 5.502454 4.282531 4.641600 12.885332 2.569404 17 C 5.495094 3.710597 4.731076 12.199189 2.548880 18 C 1.379797 5.995179 7.735619 6.861011 4.432524 19 C 6.832976 5.202650 5.187320 14.186499 3.859096 20 C 6.827689 4.728603 5.264720 13.556332 3.840253 21 C 6.021352 2.196512 1.319623 12.187678 3.601376 22 C 2.309339 6.495580 7.940822 7.767784 4.814540 23 C 7.381513 5.363383 5.456889 14.468216 4.325069 24 C 2.456619 6.692311 8.566941 5.386746 5.534376 25 C 6.387551 1.319986 1.353158 11.659597 4.129271 26 C 3.740784 7.885778 9.651097 4.826643 6.826368 27 C 2.828664 6.456311 8.513069 4.829997 5.574955 28 C 4.874031 8.728286 10.560883 3.505542 7.917656 29 C 4.211912 7.456959 9.528460 3.508449 6.863813 30 C 5.066707 8.540237 10.508262 2.591493 7.937998 31 C 6.466826 9.667218 11.640364 1.157089 9.257731 32 H 3.324382 4.975824 6.088881 10.928997 2.141265 33 H 2.921903 2.735600 4.161716 9.370482 2.157147 34 H 4.010940 3.305702 3.916772 11.028473 2.189814 35 H 2.789731 5.287378 7.162959 9.298812 2.822641 36 H 4.059117 5.511306 6.980787 11.047448 2.769216 37 H 3.259911 6.392848 7.979888 10.142282 3.499807 38 H 3.770636 1.950289 4.081799 9.653538 1.941777 39 H 5.273542 3.574486 4.984751 11.504376 2.711061 40 H 7.560411 6.030741 5.727852 15.020430 4.719813 41 H 7.576282 5.313143 5.863301 13.978927 4.712511 42 H 6.363937 3.225818 2.147384 12.788579 4.007216 43 H 3.351265 7.356604 8.685036 7.736107 5.834635 44 H 7.100953 2.100451 2.148386 11.829726 4.965674 45 H 4.100874 8.318208 9.928540 5.628260 7.126439 46 H 2.444732 5.690056 7.832423 5.650218 4.780743 47 H 5.840296 9.688278 11.446213 3.484484 8.901464 48 H 4.840815 7.570492 9.703756 3.489456 7.181994 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530059 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899898 3.873273 2.486675 0.000000 16 C 3.157090 3.091453 1.391306 3.844196 4.480139 17 C 3.563014 3.644044 1.393744 3.627397 4.918469 18 C 3.675400 4.422626 5.905071 4.278556 2.219603 19 C 4.432175 4.393481 2.446658 4.862198 5.814056 20 C 4.733291 4.804577 2.435015 4.684630 6.165407 21 C 4.900759 2.535537 3.615897 6.121880 5.427471 22 C 3.916006 4.576061 6.192784 4.752216 2.437116 23 C 5.060806 5.081189 2.790245 5.191197 6.517451 24 C 4.939408 5.530797 7.036635 5.330403 3.584173 25 C 5.646419 3.479898 4.221155 6.572849 6.157392 26 C 6.166614 6.682064 8.333405 6.593469 4.727564 27 C 5.211155 5.747935 7.034577 5.380211 4.114442 28 C 7.354626 7.797348 9.430512 7.667577 5.972633 29 C 6.571052 7.010641 8.300543 6.648653 5.498389 30 C 7.532646 7.944728 9.420318 7.695670 6.299093 31 C 8.911415 9.267263 10.721590 9.006363 7.714853 32 H 1.093124 2.826297 2.624752 2.153233 2.109242 33 H 2.802852 1.091021 3.463367 4.141510 2.579860 34 H 2.758332 1.088596 2.834563 4.233023 3.100832 35 H 2.162070 4.168414 3.552926 1.089488 2.739092 36 H 2.173475 4.245183 2.716279 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716925 38 H 3.223481 2.416013 2.742492 3.769920 3.755740 39 H 3.750595 3.880414 2.126387 3.626162 4.949024 40 H 5.142541 5.073630 3.421957 5.642334 6.450192 41 H 5.617361 5.715871 3.420722 5.387365 7.026755 42 H 5.086881 2.874598 3.923975 6.397657 5.602764 43 H 4.950645 5.457025 7.195031 5.791830 3.496425 44 H 6.496964 4.463365 5.019273 7.290403 7.000791 45 H 6.353419 6.877699 8.607170 6.892745 4.857005 46 H 4.553370 5.128220 6.179835 4.627169 3.701623 47 H 8.295343 8.709842 10.418286 8.638893 6.870422 48 H 7.031981 7.427537 8.542443 6.982293 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821512 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151903 2.420551 0.000000 21 C 3.729299 4.310782 6.798868 4.487935 4.987958 22 C 6.646704 7.297453 1.365057 7.992971 8.555849 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898368 7.798470 1.474482 9.249586 9.165309 25 C 4.861961 4.345259 7.250915 5.529785 5.066675 26 C 9.112474 9.156479 2.509590 10.475897 10.518600 27 C 8.083743 7.567639 2.480819 9.389367 8.941256 28 C 10.302020 10.145719 3.778049 11.659425 11.522392 29 C 9.400995 8.732653 3.759062 10.690208 10.097045 30 C 10.435959 9.960623 4.269543 11.761419 11.335899 31 C 11.783969 11.180488 5.703928 13.095590 12.546964 32 H 2.732620 3.834490 4.309850 3.952150 4.793984 33 H 4.128555 4.489984 3.600775 5.458340 5.742154 34 H 2.888377 4.132006 4.740904 4.163702 5.122260 35 H 4.573336 3.848964 4.086575 5.597083 5.005712 36 H 3.398189 2.998786 5.344251 4.179513 3.846829 37 H 4.559788 4.625177 4.298084 5.519355 5.571663 38 H 4.022776 2.918540 4.926463 5.081362 4.236785 39 H 3.344957 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863214 8.629095 1.082296 3.405802 41 H 3.832449 2.164096 8.927929 3.393704 1.083075 42 H 3.660728 4.801598 7.060743 4.346266 5.358908 43 H 7.565804 8.337008 2.207955 8.900168 9.581539 44 H 5.748231 4.895786 7.966426 6.310743 5.522876 45 H 9.241545 9.551479 2.739010 10.604794 10.885628 46 H 7.313475 6.601703 2.664370 8.576657 7.966127 47 H 11.237169 11.178206 4.653450 12.602195 12.552808 48 H 9.734388 8.808996 4.626269 10.970985 10.142664 21 22 23 24 25 21 C 0.000000 22 C 6.868487 0.000000 23 C 5.043290 8.835297 0.000000 24 C 7.775674 2.538229 9.791871 0.000000 25 C 2.087989 7.680921 5.595091 7.925375 0.000000 26 C 8.844649 3.029941 11.092068 1.398755 9.069824 27 C 7.889312 3.766732 9.742793 1.398227 7.678784 28 C 9.864740 4.410948 12.192863 2.419302 9.875341 29 C 9.015320 4.948619 10.974857 2.418631 8.610481 30 C 9.945697 5.212616 12.144160 2.795256 9.669870 31 C 11.167843 6.623558 13.418111 4.229660 10.739288 32 H 4.940912 4.218812 4.815523 5.690456 6.035512 33 H 3.203849 3.832658 6.120531 4.605633 3.871770 34 H 2.648082 4.578733 5.108097 5.994951 4.136968 35 H 6.393202 4.854223 5.749670 4.886782 6.519105 36 H 6.153583 5.777894 4.341766 6.391554 6.577654 37 H 7.003246 4.628230 5.943327 5.360816 7.591876 38 H 3.702621 5.675465 5.133700 5.598713 3.171076 39 H 4.708094 7.286804 3.369637 7.427940 4.306933 40 H 4.986891 8.486816 2.159290 9.959134 6.266785 41 H 5.781213 9.433181 2.138943 9.846524 5.544520 42 H 1.080659 6.923247 5.139237 8.155128 3.146952 43 H 7.607686 1.079181 9.805852 2.942461 8.489462 44 H 3.132014 8.509048 6.182854 8.500617 1.080530 45 H 9.029369 2.734900 11.337354 2.159062 9.482207 46 H 7.255542 4.024917 8.833453 2.140989 6.933590 47 H 10.735219 5.073698 13.185207 3.402322 10.807067 48 H 9.313856 5.888657 11.124726 3.401640 8.674944 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133860 8.073761 7.510999 8.384839 33 H 5.709538 4.866185 6.793935 6.100013 6.965725 34 H 7.037239 6.422703 8.245238 7.725935 8.553210 35 H 6.208903 4.685925 7.148661 5.868560 7.006713 36 H 7.673312 6.362422 8.730118 7.598687 8.701639 37 H 6.500673 5.568119 7.600467 6.816502 7.742310 38 H 6.934339 5.214839 7.774848 6.282964 7.495169 39 H 8.815330 7.018268 9.696784 8.090671 9.378243 40 H 11.126202 10.208090 12.358845 11.536336 12.551059 41 H 11.224217 9.494986 12.156481 10.573963 11.864485 42 H 9.154277 8.433660 10.255807 9.616282 10.469787 43 H 2.921017 4.307791 4.254798 5.307932 5.290337 44 H 9.644574 8.103656 10.338514 8.912622 10.006141 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282767 3.277209 0.000000 34 H 9.915873 2.613039 1.778631 0.000000 35 H 8.253164 3.057151 4.231623 4.726588 0.000000 36 H 9.984712 2.502767 4.713978 4.540446 1.774279 37 H 9.057401 2.480724 4.851980 4.875154 1.772862 38 H 8.660198 4.038193 2.586017 3.467528 3.459952 39 H 10.528912 4.291897 4.529119 4.591816 3.529989 40 H 13.912172 4.480256 6.133125 4.639561 6.470640 41 H 13.013102 5.771310 6.598837 6.124989 5.566026 42 H 11.739092 4.899323 3.588781 2.548365 6.825077 43 H 6.630677 5.153875 4.677157 5.364091 5.908647 44 H 10.977130 6.968155 4.766737 5.188992 7.119651 45 H 4.581281 6.841840 5.931362 7.069451 6.667565 46 H 4.598914 5.560671 4.360318 5.905485 3.837998 47 H 2.670947 8.953426 7.691418 9.091696 8.164411 48 H 2.672875 8.037517 6.577253 8.241522 6.090443 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804890 0.000000 39 H 3.128715 4.680015 2.435976 0.000000 40 H 4.990799 6.172178 6.056500 4.945695 0.000000 41 H 4.505581 6.271627 4.790552 2.501494 4.290933 42 H 6.420793 7.176780 4.530112 5.371916 4.624059 43 H 6.813191 5.588192 6.670859 8.347800 9.325429 44 H 7.261054 8.340701 3.696196 4.694886 7.081795 45 H 7.979265 6.701806 7.471895 9.321984 11.165769 46 H 5.535834 4.965159 4.288191 5.996090 9.448543 47 H 9.713328 8.509027 8.810362 10.755605 13.263502 48 H 7.846725 7.236211 6.354793 8.060426 11.875659 41 42 43 44 45 41 H 0.000000 42 H 6.240395 0.000000 43 H 10.477868 7.589892 0.000000 44 H 5.812859 4.161988 9.319732 0.000000 45 H 11.661208 9.215296 2.264140 10.139343 0.000000 46 H 8.474631 7.866916 4.773348 7.333185 4.286455 47 H 13.207980 11.078343 4.708011 11.277576 2.455116 48 H 10.516654 10.007043 6.327852 8.855557 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481680 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748970 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990495224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000000943 -0.000000515 2 9 0.000000135 -0.000000869 -0.000000121 3 9 0.000000301 0.000000249 0.000000026 4 8 -0.000000094 0.000000447 0.000000492 5 7 0.000000349 -0.000000418 0.000000657 6 7 0.000000137 0.000000067 -0.000000662 7 7 -0.000000745 -0.000000243 0.000001044 8 7 -0.000000708 -0.000000761 0.000001392 9 7 0.000000106 0.000001061 -0.000000061 10 6 0.000000029 0.000000193 -0.000000440 11 6 0.000000096 -0.000000316 -0.000000527 12 6 -0.000000050 -0.000000360 0.000000672 13 6 0.000000128 0.000000045 0.000000229 14 6 0.000000076 0.000000389 -0.000000843 15 6 -0.000000183 -0.000000458 -0.000000548 16 6 -0.000000151 -0.000000378 -0.000000413 17 6 -0.000000077 0.000000478 0.000000122 18 6 0.000000338 -0.000000358 -0.000000380 19 6 0.000000389 -0.000000326 0.000000067 20 6 0.000000113 0.000000612 0.000000087 21 6 -0.000000101 -0.000000319 0.000001601 22 6 0.000000068 -0.000000722 -0.000000735 23 6 -0.000000604 0.000000066 -0.000000303 24 6 -0.000000036 -0.000000021 -0.000000382 25 6 0.000000541 0.000000516 0.000001820 26 6 -0.000000166 -0.000000328 -0.000000340 27 6 0.000000010 0.000000417 0.000000020 28 6 0.000000323 -0.000000022 -0.000000210 29 6 -0.000000350 0.000000852 -0.000000286 30 6 -0.000000040 0.000000472 -0.000000102 31 6 -0.000000183 0.000000852 0.000000047 32 1 0.000000099 -0.000000419 -0.000000767 33 1 -0.000000034 -0.000000495 0.000000435 34 1 0.000000162 -0.000000792 0.000000229 35 1 0.000000025 0.000000624 -0.000000802 36 1 0.000000076 0.000000452 -0.000000917 37 1 0.000000151 0.000000219 -0.000001286 38 1 -0.000000227 0.000000363 0.000000559 39 1 -0.000000171 0.000000850 0.000000145 40 1 0.000000020 -0.000000665 -0.000000282 41 1 -0.000000142 0.000000944 0.000000131 42 1 0.000000094 -0.000001211 0.000001053 43 1 0.000000147 -0.000001114 -0.000000639 44 1 -0.000000252 0.000000286 0.000001851 45 1 0.000000160 -0.000000634 -0.000000694 46 1 -0.000000077 0.000000717 -0.000000076 47 1 0.000000070 -0.000000187 -0.000000466 48 1 -0.000000096 0.000001188 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000093 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 74 76 119 155 DE= -1.32D-11 DEPred=-5.48D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00206 0.00320 0.00329 0.00484 0.00644 Eigenvalues --- 0.00933 0.01062 0.01222 0.01579 0.01761 Eigenvalues --- 0.01860 0.01994 0.02045 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02383 0.02448 0.02541 Eigenvalues --- 0.02671 0.02970 0.03221 0.03972 0.04970 Eigenvalues --- 0.05171 0.05241 0.05494 0.05608 0.05690 Eigenvalues --- 0.05855 0.06143 0.06611 0.06707 0.07546 Eigenvalues --- 0.08351 0.08577 0.09082 0.09451 0.12645 Eigenvalues --- 0.14225 0.15446 0.15767 0.15987 0.16002 Eigenvalues --- 0.16003 0.16004 0.16024 0.16027 0.16039 Eigenvalues --- 0.16068 0.16147 0.16217 0.16911 0.17546 Eigenvalues --- 0.18235 0.19722 0.21890 0.22036 0.22232 Eigenvalues --- 0.22889 0.23135 0.23486 0.24141 0.24245 Eigenvalues --- 0.24498 0.24896 0.24970 0.25123 0.25456 Eigenvalues --- 0.25742 0.26003 0.26415 0.27441 0.27680 Eigenvalues --- 0.28886 0.29180 0.29615 0.30872 0.32261 Eigenvalues --- 0.32849 0.32919 0.34506 0.34653 0.34715 Eigenvalues --- 0.34786 0.34921 0.35105 0.35254 0.35471 Eigenvalues --- 0.35537 0.35601 0.35624 0.35669 0.35733 Eigenvalues --- 0.35879 0.35915 0.36048 0.36127 0.36627 Eigenvalues --- 0.37889 0.40976 0.42571 0.42988 0.43126 Eigenvalues --- 0.43580 0.44695 0.45744 0.46534 0.46914 Eigenvalues --- 0.47308 0.47477 0.47989 0.48170 0.48816 Eigenvalues --- 0.49701 0.49995 0.51425 0.52322 0.52687 Eigenvalues --- 0.53874 0.54791 0.56742 0.58068 0.62802 Eigenvalues --- 0.64212 0.68085 1.30807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.30523136D-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: 0.59884 0.40116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 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3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.053598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759745 2.566657 2 9 0 -3.543446 -1.055028 1.754642 3 9 0 -7.013407 -1.082247 -1.381414 4 8 0 -0.862331 0.244495 -1.287207 5 7 0 -2.099030 2.037828 0.691502 6 7 0 1.536903 -1.035412 0.247045 7 7 0 -1.809551 2.731379 -0.433493 8 7 0 -3.459861 3.749808 0.708012 9 7 0 8.612179 1.017409 -1.643666 10 6 0 -1.548992 -0.227371 -0.153783 11 6 0 -0.892897 -1.582423 0.254258 12 6 0 -1.400888 0.801082 0.990627 13 6 0 -3.031320 -0.457723 -0.478491 14 6 0 -0.803446 -2.536931 -0.940230 15 6 0 0.470512 -1.411107 0.874460 16 6 0 -3.957856 -0.859288 0.478592 17 6 0 -3.517294 -0.278510 -1.772414 18 6 0 2.641099 -0.992000 1.073306 19 6 0 -5.295856 -1.076207 0.211066 20 6 0 -4.853218 -0.484064 -2.093822 21 6 0 -3.086829 2.660095 1.352044 22 6 0 2.395865 -1.350548 2.367403 23 6 0 -5.720540 -0.879294 -1.091553 24 6 0 3.935184 -0.570504 0.506051 25 6 0 -2.652988 3.745246 -0.378253 26 6 0 5.119427 -0.637569 1.247392 27 6 0 3.985973 -0.089446 -0.805834 28 6 0 6.322544 -0.229798 0.699594 29 6 0 5.185206 0.319956 -1.363255 30 6 0 6.361204 0.252931 -0.611909 31 6 0 7.606806 0.676002 -1.183753 32 1 0 -1.543580 -2.021505 1.015007 33 1 0 -0.341152 1.025300 1.121056 34 1 0 -1.805792 0.414210 1.924129 35 1 0 -0.140023 -2.123264 -1.699002 36 1 0 -1.788608 -2.697616 -1.382215 37 1 0 -0.408842 -3.503367 -0.619144 38 1 0 -1.035538 1.201931 -1.363723 39 1 0 -2.814125 0.022715 -2.538474 40 1 0 -5.978577 -1.386728 0.991344 41 1 0 -5.223747 -0.343220 -3.101751 42 1 0 -3.491599 2.291163 2.283641 43 1 0 3.081600 -1.391264 3.199714 44 1 0 -2.680978 4.504541 -1.146519 45 1 0 5.108578 -1.019235 2.261993 46 1 0 3.068385 -0.041437 -1.378779 47 1 0 7.236019 -0.285957 1.280209 48 1 0 5.216769 0.693536 -2.380279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629861 4.257932 6.293239 0.000000 5 N 5.098619 3.575243 6.179235 2.942916 0.000000 6 N 2.557510 5.299356 8.704129 3.122245 4.781459 7 N 5.972400 4.704382 6.520921 2.794753 1.352932 8 N 7.172565 4.918218 6.351547 4.797424 2.187009 9 N 9.349652 12.790728 15.768205 9.512666 11.010189 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691022 2.935884 6.377607 2.405901 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909609 14 C 3.909404 4.118976 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031549 4.304784 16 C 5.218954 1.355860 3.584093 3.730771 3.448745 17 C 6.256455 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222281 9.962092 4.401700 5.638657 19 C 6.514865 2.335384 2.342224 4.862634 4.488622 20 C 7.391054 4.105140 2.351971 4.136254 4.658703 21 C 5.970952 3.764668 6.074119 4.212975 1.341372 22 C 1.717605 5.978145 10.132128 5.149386 5.873144 23 C 7.476085 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597608 11.121873 5.186150 6.576437 25 C 7.105453 5.327738 6.582118 4.035827 2.089622 26 C 4.709789 8.687747 12.422320 6.556193 7.718347 27 C 4.970126 8.011275 11.059082 4.883573 6.617746 28 C 6.082374 9.956499 13.524232 7.469589 8.721530 29 C 6.287469 9.370231 12.278952 6.048487 7.761006 30 C 6.764313 10.267104 13.463100 7.255037 8.744158 31 C 8.194886 11.660135 14.726885 8.480754 9.978697 32 H 2.772961 2.341068 6.045167 3.301370 4.109910 33 H 3.318794 3.870902 7.431224 2.584766 2.073611 34 H 3.408554 2.281847 6.347066 3.351357 2.059488 35 H 4.370564 4.965085 6.959022 2.509499 5.183329 36 H 4.781769 3.951888 5.468815 3.085941 5.178908 37 H 3.809015 4.631950 7.075532 3.833853 5.939644 38 H 5.231704 4.594308 6.399430 0.975981 2.460424 39 H 6.470618 4.486010 4.493740 2.329025 3.873601 40 H 6.910530 2.573424 2.606446 5.833408 5.183471 41 H 8.348628 5.187932 2.590097 4.760245 5.460954 42 H 5.864596 3.388144 6.100463 4.883939 2.130337 43 H 2.453820 6.789148 11.090149 6.193768 6.699905 44 H 8.045477 6.330039 7.073705 4.634140 3.130760 45 H 4.441693 8.666960 12.657840 7.060141 7.985091 46 H 4.893058 7.386610 10.135375 3.942166 5.942354 47 H 6.784519 10.817274 14.517729 8.512125 9.637930 48 H 7.108817 9.843597 12.398723 6.192891 8.047600 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933863 2.250279 0.000000 9 N 7.605814 10.630836 12.598831 0.000000 10 C 3.215018 2.983342 4.495783 10.344981 0.000000 11 C 2.490622 4.463423 5.935309 10.035323 1.559848 12 C 3.543478 2.433346 3.607523 10.356052 1.545744 13 C 4.661414 3.415423 4.392580 11.794266 1.534859 14 C 3.023477 5.387403 7.021134 10.088715 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502454 4.282522 4.641594 12.885331 2.569405 17 C 5.495090 3.710596 4.731084 12.199184 2.548880 18 C 1.379798 5.995188 7.735625 6.861011 4.432524 19 C 6.832975 5.202642 5.187316 14.186497 3.859096 20 C 6.827685 4.728601 5.264730 13.556326 3.840253 21 C 6.021352 2.196512 1.319623 12.187678 3.601377 22 C 2.309339 6.495589 7.940827 7.767783 4.814541 23 C 7.381510 5.363379 5.456894 14.468212 4.325069 24 C 2.456619 6.692320 8.566946 5.386746 5.534375 25 C 6.387555 1.319986 1.353158 11.659603 4.129271 26 C 3.740783 7.885805 9.651124 4.826643 6.826373 27 C 2.828666 6.456298 8.513051 4.829998 5.574947 28 C 4.874030 8.728311 10.560908 3.505541 7.917660 29 C 4.211913 7.456946 9.528443 3.508449 6.863805 30 C 5.066707 8.540245 10.508266 2.591493 7.937996 31 C 6.466826 9.667225 11.640368 1.157089 9.257730 32 H 3.324383 4.975821 6.088877 10.928998 2.141265 33 H 2.921903 2.735602 4.161717 9.370480 2.157146 34 H 4.010938 3.305702 3.916771 11.028469 2.189815 35 H 2.789731 5.287380 7.162961 9.298814 2.822641 36 H 4.059117 5.511306 6.980788 11.047449 2.769217 37 H 3.259910 6.392848 7.979888 10.142282 3.499807 38 H 3.770640 1.950290 4.081801 9.653542 1.941776 39 H 5.273537 3.574489 4.984763 11.504370 2.711061 40 H 7.560412 6.030733 5.727845 15.020430 4.719814 41 H 7.576276 5.313144 5.863315 13.978920 4.712511 42 H 6.363934 3.225817 2.147385 12.788575 4.007215 43 H 3.351265 7.356612 8.685040 7.736106 5.834636 44 H 7.100958 2.100451 2.148387 11.829736 4.965673 45 H 4.100871 8.318248 9.928583 5.628260 7.126448 46 H 2.444734 5.690020 7.832383 5.650219 4.780728 47 H 5.840294 9.688314 11.446250 3.484483 8.901471 48 H 4.840817 7.570465 9.703723 3.489457 7.181983 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422628 5.905070 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733287 4.804581 2.435015 4.684622 6.165403 21 C 4.900758 2.535537 3.615900 6.121881 5.427471 22 C 3.916006 4.576064 6.192785 4.752213 2.437116 23 C 5.060804 5.081193 2.790246 5.191192 6.517450 24 C 4.939408 5.530798 7.036634 5.330402 3.584173 25 C 5.646419 3.479898 4.221153 6.572851 6.157395 26 C 6.166612 6.682077 8.333408 6.593459 4.727563 27 C 5.211156 5.747920 7.034570 5.380221 4.114443 28 C 7.354625 7.797359 9.430514 7.667569 5.972633 29 C 6.571053 7.010627 8.300536 6.648663 5.498390 30 C 7.532646 7.944726 9.420315 7.695670 6.299093 31 C 8.911414 9.267261 10.721587 9.006363 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716923 38 H 3.223482 2.416014 2.742487 3.769921 3.755744 39 H 3.750592 3.880418 2.126387 3.626155 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617356 5.715876 3.420722 5.387356 7.026750 42 H 5.086877 2.874596 3.923979 6.397656 5.602760 43 H 4.950645 5.457028 7.195032 5.791828 3.496425 44 H 6.496964 4.463366 5.019269 7.290405 7.000795 45 H 6.353415 6.877723 8.607176 6.892726 4.857002 46 H 4.553373 5.128189 6.179823 4.627191 3.701625 47 H 8.295341 8.709861 10.418290 8.638879 6.870421 48 H 7.031983 7.427513 8.542433 6.982310 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729297 4.310793 6.798871 4.487937 4.987970 22 C 6.646707 7.297451 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898369 7.798467 1.474481 9.249586 9.165305 25 C 4.861954 4.345264 7.250922 5.529779 5.066680 26 C 9.112479 9.156478 2.509590 10.475901 10.518599 27 C 8.083738 7.567630 2.480818 9.389362 8.941248 28 C 10.302025 10.145718 3.778048 11.659428 11.522389 29 C 9.400990 8.732644 3.759062 10.690202 10.097036 30 C 10.435958 9.960618 4.269542 11.761418 11.335894 31 C 11.783968 11.180483 5.703928 13.095588 12.546958 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128556 4.489984 3.600778 5.458342 5.742156 34 H 2.888382 4.132012 4.740903 4.163708 5.122267 35 H 4.573335 3.848956 4.086574 5.597079 5.005703 36 H 3.398189 2.998780 5.344250 4.179509 3.846821 37 H 4.559789 4.625171 4.298080 5.519353 5.571655 38 H 4.022771 2.918535 4.926470 5.081356 4.236779 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660729 4.801610 7.060740 4.346273 5.358924 43 H 7.565808 8.337006 2.207954 8.900171 9.581538 44 H 5.748222 4.895788 7.966435 6.310734 5.522878 45 H 9.241555 9.551480 2.739010 10.604800 10.885628 46 H 7.313465 6.601690 2.664370 8.576647 7.966115 47 H 11.237176 11.178206 4.653450 12.602200 12.552807 48 H 9.734379 8.808985 4.626269 10.970977 10.142654 21 22 23 24 25 21 C 0.000000 22 C 6.868489 0.000000 23 C 5.043299 8.835298 0.000000 24 C 7.775676 2.538228 9.791869 0.000000 25 C 2.087989 7.680928 5.595091 7.925383 0.000000 26 C 8.844669 3.029942 11.092069 1.398755 9.069852 27 C 7.889292 3.766730 9.742786 1.398227 7.678768 28 C 9.864759 4.410949 12.192863 2.419302 9.875368 29 C 9.015302 4.948617 10.974850 2.418631 8.610466 30 C 9.945697 5.212615 12.144157 2.795255 9.669877 31 C 11.167842 6.623557 13.418107 4.229659 10.739294 32 H 4.940909 4.218814 4.815520 5.690457 6.035509 33 H 3.203849 3.832662 6.120534 4.605635 3.871771 34 H 2.648081 4.578732 5.108105 5.994949 4.136968 35 H 6.393204 4.854221 5.749663 4.886782 6.519109 36 H 6.153585 5.777892 4.341759 6.391553 6.577656 37 H 7.003246 4.628226 5.943321 5.360813 7.591878 38 H 3.702624 5.675472 5.133695 5.598719 3.171079 39 H 4.708107 7.286802 3.369636 7.427935 4.306943 40 H 4.986891 8.486821 2.159289 9.959136 6.266777 41 H 5.781229 9.433178 2.138943 9.846518 5.544529 42 H 1.080659 6.923244 5.139251 8.155126 3.146952 43 H 7.607688 1.079181 9.805854 2.942460 8.489469 44 H 3.132014 8.509057 6.182850 8.500627 1.080530 45 H 9.029406 2.734902 11.337357 2.159061 9.482251 46 H 7.255503 4.024914 8.833443 2.140989 6.933550 47 H 10.735249 5.073700 13.185209 3.402323 10.807106 48 H 9.313824 5.888655 11.124717 3.401640 8.674912 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809181 6.133862 8.073760 7.511001 8.384839 33 H 5.709555 4.866166 6.793949 6.099996 6.965723 34 H 7.037249 6.422687 8.245246 7.725920 8.553206 35 H 6.208892 4.685937 7.148653 5.868570 7.006713 36 H 7.673303 6.362432 8.730110 7.598696 8.701640 37 H 6.500655 5.568134 7.600452 6.816515 7.742309 38 H 6.934355 5.214831 7.774863 6.282957 7.495173 39 H 8.815328 7.018258 9.696781 8.090661 9.378237 40 H 11.126207 10.208086 12.358850 11.536332 12.551059 41 H 11.224213 9.494977 12.156477 10.573954 11.864477 42 H 9.154292 8.433637 10.255820 9.616261 10.469782 43 H 2.921019 4.307788 4.254799 5.307929 5.290335 44 H 9.644606 8.103642 10.338544 8.912608 10.006151 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282764 3.277209 0.000000 34 H 9.915869 2.613037 1.778631 0.000000 35 H 8.253165 3.057151 4.231623 4.726588 0.000000 36 H 9.984712 2.502766 4.713979 4.540447 1.774279 37 H 9.057402 2.480725 4.851980 4.875153 1.772862 38 H 8.660202 4.038193 2.586019 3.467530 3.459954 39 H 10.528906 4.291893 4.529120 4.591821 3.529981 40 H 13.912171 4.480256 6.133128 4.639568 6.470638 41 H 13.013094 5.771305 6.598839 6.124996 5.566014 42 H 11.739087 4.899317 3.588778 2.548361 6.825077 43 H 6.630675 5.153877 4.677161 5.364090 5.908646 44 H 10.977139 6.968152 4.766738 5.188991 7.119655 45 H 4.581281 6.841837 5.931393 7.069472 6.667546 46 H 4.598915 5.560675 4.360280 5.905456 3.838024 47 H 2.670947 8.953425 7.691440 9.091712 8.164398 48 H 2.672875 8.037520 6.577225 8.241499 6.090462 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128709 4.680008 2.435973 0.000000 40 H 4.990796 6.172177 6.056494 4.945695 0.000000 41 H 4.505570 6.271617 4.790546 2.501493 4.290932 42 H 6.420793 7.176777 4.530113 5.371929 4.624064 43 H 6.813190 5.588188 6.670865 8.347797 9.325434 44 H 7.261056 8.340702 3.696198 4.694893 7.081783 45 H 7.979247 6.701775 7.471918 9.321983 11.165778 46 H 5.535854 4.965191 4.288167 5.996077 9.448534 47 H 9.713315 8.509006 8.810383 10.755604 13.263509 48 H 7.846741 7.236235 6.354777 8.060414 11.875651 41 42 43 44 45 41 H 0.000000 42 H 6.240413 0.000000 43 H 10.477865 7.589889 0.000000 44 H 5.812864 4.161989 9.319741 0.000000 45 H 11.661205 9.215327 2.264148 10.139390 0.000000 46 H 8.474619 7.866876 4.773343 7.333146 4.286455 47 H 13.207976 11.078367 4.708014 11.277620 2.455117 48 H 10.516642 10.007009 6.327848 8.855525 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990055436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3356 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2307 1784. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000992 -0.000000610 2 9 0.000000113 -0.000000848 -0.000000297 3 9 -0.000000011 0.000000214 -0.000000072 4 8 -0.000000058 0.000000393 0.000000155 5 7 -0.000000114 -0.000000447 0.000001040 6 7 -0.000000057 -0.000000103 -0.000000310 7 7 -0.000000065 0.000000054 0.000001118 8 7 -0.000000064 -0.000000517 0.000001609 9 7 -0.000000264 0.000000987 0.000000114 10 6 0.000000046 -0.000000033 0.000000059 11 6 0.000000108 -0.000000187 -0.000000510 12 6 -0.000000009 -0.000000435 0.000000395 13 6 0.000000051 0.000000044 0.000000031 14 6 0.000000095 0.000000325 -0.000000911 15 6 0.000000357 -0.000000227 -0.000000693 16 6 -0.000000012 -0.000000432 0.000000068 17 6 -0.000000139 0.000000536 -0.000000022 18 6 -0.000000112 -0.000000270 -0.000000698 19 6 0.000000052 -0.000000327 -0.000000220 20 6 -0.000000139 0.000000574 0.000000091 21 6 -0.000000087 -0.000000597 0.000001140 22 6 0.000000207 -0.000000817 -0.000000505 23 6 0.000000058 0.000000157 -0.000000016 24 6 0.000000079 -0.000000022 -0.000000313 25 6 -0.000000340 0.000000149 0.000001690 26 6 0.000000107 -0.000000234 -0.000000404 27 6 -0.000000090 0.000000469 -0.000000206 28 6 0.000000008 0.000000004 -0.000000194 29 6 -0.000000152 0.000000737 -0.000000149 30 6 -0.000000149 0.000000493 -0.000000107 31 6 0.000000282 0.000000933 -0.000000210 32 1 0.000000111 -0.000000468 -0.000000678 33 1 0.000000012 -0.000000459 0.000000446 34 1 0.000000056 -0.000000840 0.000000268 35 1 0.000000014 0.000000645 -0.000000772 36 1 0.000000040 0.000000443 -0.000000939 37 1 0.000000126 0.000000229 -0.000001307 38 1 -0.000000137 0.000000532 0.000000545 39 1 -0.000000088 0.000000871 0.000000150 40 1 0.000000123 -0.000000669 -0.000000249 41 1 -0.000000118 0.000000971 0.000000140 42 1 0.000000002 -0.000001062 0.000001059 43 1 0.000000234 -0.000001104 -0.000000591 44 1 -0.000000243 0.000000296 0.000001903 45 1 0.000000135 -0.000000598 -0.000000572 46 1 -0.000000055 0.000000621 -0.000000121 47 1 0.000000090 -0.000000112 -0.000000376 48 1 -0.000000119 0.000001124 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000526 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 0.000000074 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 74 76 119 156 DE= 0.00D+00 DEPred=-3.05D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00308 0.00317 0.00343 0.00443 0.00623 Eigenvalues --- 0.00889 0.01035 0.01222 0.01580 0.01715 Eigenvalues --- 0.01859 0.02001 0.02047 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02203 0.02216 0.02236 Eigenvalues --- 0.02237 0.02239 0.02266 0.02274 0.02304 Eigenvalues --- 0.02308 0.02318 0.02379 0.02396 0.02541 Eigenvalues --- 0.02638 0.02968 0.03167 0.03973 0.04962 Eigenvalues --- 0.05135 0.05224 0.05494 0.05606 0.05691 Eigenvalues --- 0.05856 0.06133 0.06603 0.06765 0.07463 Eigenvalues --- 0.08236 0.08592 0.09106 0.09455 0.12660 Eigenvalues --- 0.14230 0.15447 0.15613 0.15987 0.16000 Eigenvalues --- 0.16003 0.16004 0.16023 0.16027 0.16038 Eigenvalues --- 0.16057 0.16140 0.16220 0.16888 0.17551 Eigenvalues --- 0.18179 0.19725 0.21910 0.22092 0.22233 Eigenvalues --- 0.22871 0.23139 0.23492 0.24125 0.24269 Eigenvalues --- 0.24460 0.24893 0.24973 0.25148 0.25465 Eigenvalues --- 0.25732 0.26002 0.26412 0.27409 0.27637 Eigenvalues --- 0.28876 0.29190 0.29629 0.30858 0.32255 Eigenvalues --- 0.32832 0.32924 0.34503 0.34650 0.34709 Eigenvalues --- 0.34787 0.34918 0.35109 0.35292 0.35471 Eigenvalues --- 0.35538 0.35601 0.35623 0.35674 0.35732 Eigenvalues --- 0.35881 0.35915 0.36040 0.36143 0.36638 Eigenvalues --- 0.37958 0.40893 0.42575 0.42965 0.43105 Eigenvalues --- 0.43576 0.44704 0.45775 0.46533 0.46926 Eigenvalues --- 0.47312 0.47441 0.47976 0.48169 0.48829 Eigenvalues --- 0.49700 0.49993 0.51497 0.52336 0.52688 Eigenvalues --- 0.53839 0.54889 0.56741 0.58433 0.63048 Eigenvalues --- 0.64255 0.68088 1.30641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.17953722D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.08233608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44351 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95904 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79489 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93347 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 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2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00001 0.00001 3.12450 D3 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00000 0.00000 3.13125 D5 -2.79978 0.00000 0.00000 0.00002 0.00002 -2.79976 D6 -0.71853 -0.00000 0.00000 0.00002 0.00002 -0.71851 D7 1.40387 -0.00000 0.00000 0.00002 0.00002 1.40389 D8 3.11045 0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 0.00000 0.00000 -0.00001 -0.00001 0.00170 D10 -0.99011 -0.00000 0.00000 -0.00000 -0.00000 -0.99011 D11 1.09651 -0.00000 0.00000 -0.00000 -0.00000 1.09651 D12 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D13 2.11075 -0.00000 0.00000 0.00001 0.00001 2.11075 D14 -2.08582 0.00000 0.00000 0.00001 0.00001 -2.08582 D15 -0.02340 -0.00000 0.00000 0.00001 0.00001 -0.02339 D16 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11066 -0.00000 0.00000 -0.00001 -0.00001 -3.11067 D19 0.03582 -0.00000 0.00000 -0.00000 -0.00000 0.03582 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00001 -0.00001 -3.12295 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00224 D23 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 0.00001 0.00001 0.00340 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00001 0.00001 0.00778 D27 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 -0.00001 -0.00001 -0.00705 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 -0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92356 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 -0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00001 -0.00001 1.17674 D40 -0.90889 -0.00000 0.00000 -0.00001 -0.00001 -0.90890 D41 -3.01060 0.00000 0.00000 -0.00001 -0.00001 -3.01061 D42 -3.05642 -0.00000 0.00000 -0.00001 -0.00001 -3.05643 D43 1.14112 -0.00000 0.00000 -0.00001 -0.00001 1.14112 D44 -0.96059 -0.00000 0.00000 -0.00001 -0.00001 -0.96060 D45 -0.94714 0.00000 0.00000 -0.00001 -0.00001 -0.94715 D46 -3.03278 0.00000 0.00000 -0.00001 -0.00001 -3.03279 D47 1.14869 0.00000 0.00000 -0.00001 -0.00001 1.14869 D48 -3.08334 -0.00000 0.00000 -0.00001 -0.00001 -3.08335 D49 0.06541 -0.00000 0.00000 -0.00002 -0.00002 0.06540 D50 1.14233 -0.00000 0.00000 -0.00001 -0.00001 1.14232 D51 -1.99211 -0.00000 0.00000 -0.00002 -0.00002 -1.99212 D52 -0.97507 0.00000 0.00000 -0.00001 -0.00001 -0.97507 D53 2.17368 0.00000 0.00000 -0.00002 -0.00002 2.17367 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97923 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94782 -0.00000 0.00000 -0.00001 -0.00001 1.94781 D64 -1.22014 -0.00000 0.00000 -0.00001 -0.00001 -1.22015 D65 -2.15827 -0.00000 0.00000 -0.00001 -0.00001 -2.15828 D66 0.95695 -0.00000 0.00000 -0.00001 -0.00001 0.95694 D67 -0.09073 -0.00000 0.00000 -0.00001 -0.00001 -0.09075 D68 3.02449 0.00000 0.00000 -0.00001 -0.00001 3.02448 D69 0.00246 -0.00000 0.00000 -0.00001 -0.00001 0.00245 D70 -3.13882 -0.00000 0.00000 -0.00001 -0.00001 -3.13883 D71 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D74 0.00543 0.00000 0.00000 0.00001 0.00001 0.00544 D75 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13288 0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D89 -3.02263 -0.00000 0.00000 -0.00006 -0.00006 -3.02269 D90 0.11991 -0.00000 0.00000 -0.00006 -0.00006 0.11985 D91 0.12566 -0.00000 0.00000 -0.00006 -0.00006 0.12559 D92 -3.01498 -0.00000 0.00000 -0.00006 -0.00006 -3.01504 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01526 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D104 -3.12728 -0.00000 0.00000 -0.00001 -0.00001 -3.12729 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13033 0.00000 0.00000 0.00000 0.00000 3.13033 D112 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000042 0.000004 NO Predicted change in Energy=-4.121893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739653 -1.759745 2.566648 2 9 0 -3.543438 -1.055071 1.754633 3 9 0 -7.013417 -1.082221 -1.381406 4 8 0 -0.862335 0.244496 -1.287208 5 7 0 -2.099030 2.037818 0.691512 6 7 0 1.536904 -1.035419 0.247037 7 7 0 -1.809539 2.731377 -0.433476 8 7 0 -3.459845 3.749811 0.708031 9 7 0 8.612183 1.017404 -1.643666 10 6 0 -1.548995 -0.227378 -0.153785 11 6 0 -0.892896 -1.582431 0.254245 12 6 0 -1.400894 0.801067 0.990632 13 6 0 -3.031323 -0.457728 -0.478493 14 6 0 -0.803444 -2.536929 -0.940250 15 6 0 0.470513 -1.411114 0.874449 16 6 0 -3.957854 -0.859307 0.478588 17 6 0 -3.517303 -0.278488 -1.772409 18 6 0 2.641097 -0.991999 1.073302 19 6 0 -5.295857 -1.076218 0.211065 20 6 0 -4.853230 -0.484031 -2.093814 21 6 0 -3.086827 2.660088 1.352054 22 6 0 2.395860 -1.350543 2.367399 23 6 0 -5.720547 -0.879278 -1.091547 24 6 0 3.935184 -0.570502 0.506048 25 6 0 -2.652972 3.745247 -0.378234 26 6 0 5.119413 -0.637495 1.247417 27 6 0 3.985987 -0.089518 -0.805863 28 6 0 6.322531 -0.229726 0.699620 29 6 0 5.185223 0.319880 -1.363284 30 6 0 6.361207 0.252927 -0.611911 31 6 0 7.606810 0.675997 -1.183754 32 1 0 -1.543576 -2.021521 1.014993 33 1 0 -0.341159 1.025283 1.121070 34 1 0 -1.805807 0.414189 1.924127 35 1 0 -0.140020 -2.123255 -1.699018 36 1 0 -1.788605 -2.697610 -1.382237 37 1 0 -0.408840 -3.503368 -0.619173 38 1 0 -1.035530 1.201936 -1.363710 39 1 0 -2.814137 0.022751 -2.538467 40 1 0 -5.978573 -1.386752 0.991342 41 1 0 -5.223765 -0.343167 -3.101738 42 1 0 -3.491605 2.291156 2.283648 43 1 0 3.081593 -1.391258 3.199712 44 1 0 -2.680953 4.504549 -1.146493 45 1 0 5.108554 -1.019097 2.262042 46 1 0 3.068410 -0.041563 -1.378829 47 1 0 7.235995 -0.285827 1.280259 48 1 0 5.216795 0.693402 -2.380329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415972 0.000000 3 F 8.726756 4.677203 0.000000 4 O 4.629855 4.257932 6.293239 0.000000 5 N 5.098602 3.575263 6.179225 2.942915 0.000000 6 N 2.557509 5.299350 8.704137 3.122249 4.781461 7 N 5.972378 4.704404 6.520924 2.794750 1.352932 8 N 7.172548 4.918257 6.351547 4.797422 2.187009 9 N 9.349654 12.790728 15.768214 9.512673 11.010195 10 C 3.871281 2.881830 5.665485 1.406703 2.479552 11 C 2.836170 3.091059 6.355025 2.390539 3.840855 12 C 3.691006 2.935889 6.377597 2.405903 1.451351 13 C 5.018804 2.367686 4.130656 2.419017 2.909610 14 C 3.909411 4.118964 6.393321 2.803600 5.026878 15 C 1.748576 4.124717 7.823442 3.031549 4.304782 16 C 5.218943 1.355860 3.584094 3.730771 3.448753 17 C 6.256454 3.611619 3.608557 2.749143 3.667107 18 C 2.536731 6.222272 9.962096 4.401700 5.638649 19 C 6.514857 2.335384 2.342224 4.862635 4.488624 20 C 7.391054 4.105141 2.351970 4.136255 4.658688 21 C 5.970938 3.764701 6.074108 4.212974 1.341371 22 C 1.717605 5.978131 10.132129 5.149383 5.873128 23 C 7.476082 3.587679 1.340417 4.990328 4.980374 24 C 3.983941 7.597602 11.121879 5.186152 6.576433 25 C 7.105432 5.327768 6.582119 4.035823 2.089622 26 C 4.709789 8.687729 12.422321 6.556184 7.718307 27 C 4.970128 8.011285 11.059095 4.883594 6.617789 28 C 6.082374 9.956485 13.524234 7.469583 8.721497 29 C 6.287471 9.370241 12.278967 6.048506 7.761046 30 C 6.764314 10.267102 13.463109 7.255044 8.744162 31 C 8.194888 11.660135 14.726894 8.480761 9.978703 32 H 2.772958 2.341056 6.045177 3.301371 4.109915 33 H 3.318770 3.870901 7.431217 2.584774 2.073610 34 H 3.408546 2.281845 6.347046 3.351359 2.059488 35 H 4.370569 4.965075 6.959038 2.509496 5.183327 36 H 4.781775 3.951876 5.468833 3.085935 5.178906 37 H 3.809030 4.631934 7.075549 3.833851 5.939645 38 H 5.231687 4.594318 6.399439 0.975981 2.460421 39 H 6.470619 4.486010 4.493741 2.329023 3.873582 40 H 6.910519 2.573423 2.606448 5.833408 5.183476 41 H 8.348632 5.187932 2.590096 4.760245 5.460934 42 H 5.864591 3.388182 6.100447 4.883942 2.130339 43 H 2.453821 6.789133 11.090148 6.193764 6.699888 44 H 8.045455 6.330071 7.073714 4.634136 3.130760 45 H 4.441693 8.666933 12.657838 7.060125 7.985021 46 H 4.893061 7.386631 10.135394 3.942205 5.942439 47 H 6.784518 10.817252 14.517728 8.512114 9.637876 48 H 7.108819 9.843615 12.398741 6.192920 8.047668 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630831 12.598825 0.000000 10 C 3.215021 2.983344 4.495788 10.344987 0.000000 11 C 2.490623 4.463422 5.935314 10.035324 1.559847 12 C 3.543483 2.433345 3.607524 10.356063 1.545744 13 C 4.661418 3.415431 4.392590 11.794273 1.534859 14 C 3.023477 5.387401 7.021139 10.088712 2.551156 15 C 1.293052 4.906071 6.489264 8.861456 2.556737 16 C 5.502455 4.282538 4.641619 12.885335 2.569404 17 C 5.495100 3.710591 4.731075 12.199195 2.548881 18 C 1.379797 5.995170 7.735611 6.861012 4.432523 19 C 6.832978 5.202655 5.187337 14.186503 3.859096 20 C 6.827695 4.728596 5.264719 13.556337 3.840254 21 C 6.021355 2.196512 1.319623 12.187682 3.601380 22 C 2.309338 6.495564 7.940806 7.767785 4.814536 23 C 7.381516 5.363382 5.456896 14.468220 4.325068 24 C 2.456619 6.692305 8.566933 5.386747 5.534377 25 C 6.387550 1.319986 1.353158 11.659595 4.129273 26 C 3.740785 7.885752 9.651065 4.826644 6.826363 27 C 2.828663 6.456333 8.513092 4.829998 5.574965 28 C 4.874032 8.728264 10.560855 3.505543 7.917652 29 C 4.211911 7.456980 9.528482 3.508449 6.863823 30 C 5.066707 8.540237 10.508259 2.591493 7.938001 31 C 6.466827 9.667219 11.640362 1.157089 9.257736 32 H 3.324381 4.975825 6.088890 10.928997 2.141266 33 H 2.921908 2.735600 4.161713 9.370494 2.157148 34 H 4.010949 3.305702 3.916772 11.028487 2.189813 35 H 2.789730 5.287375 7.162961 9.298810 2.822640 36 H 4.059116 5.511305 6.980794 11.047446 2.769215 37 H 3.259910 6.392846 7.979893 10.142279 3.499807 38 H 3.770634 1.950286 4.081799 9.653538 1.941779 39 H 5.273549 3.574473 4.984743 11.504382 2.711062 40 H 7.560412 6.030749 5.727873 15.020433 4.719812 41 H 7.576289 5.313133 5.863294 13.978934 4.712512 42 H 6.363945 3.225818 2.147383 12.788586 4.007222 43 H 3.351265 7.356585 8.685015 7.736109 5.834630 44 H 7.100950 2.100451 2.148386 11.829721 4.965676 45 H 4.100877 8.318165 9.928489 5.628260 7.126429 46 H 2.444729 5.690103 7.832471 5.650219 4.780762 47 H 5.840297 9.688245 11.446170 3.484486 8.901457 48 H 4.840813 7.570532 9.703797 3.489457 7.182009 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524824 2.530057 0.000000 14 C 1.531629 3.902239 3.082165 0.000000 15 C 1.507609 2.899898 3.873274 2.486676 0.000000 16 C 3.157089 3.091452 1.391306 3.844193 4.480137 17 C 3.563020 3.644039 1.393744 3.627406 4.918473 18 C 3.675400 4.422625 5.905071 4.278558 2.219603 19 C 4.432176 4.393479 2.446658 4.862199 5.814056 20 C 4.733298 4.804571 2.435014 4.684641 6.165411 21 C 4.900763 2.535538 3.615903 6.121885 5.427472 22 C 3.916006 4.576053 6.192781 4.752220 2.437116 23 C 5.060810 5.081183 2.790245 5.191204 6.517454 24 C 4.939408 5.530800 7.036636 5.330403 3.584172 25 C 5.646420 3.479898 4.221161 6.572850 6.157388 26 C 6.166616 6.682052 8.333402 6.593480 4.727565 27 C 5.211153 5.747958 7.034585 5.380198 4.114441 28 C 7.354627 7.797340 9.430509 7.667585 5.972634 29 C 6.571051 7.010663 8.300551 6.648642 5.498389 30 C 7.532647 7.944735 9.420321 7.695669 6.299093 31 C 8.911416 9.267272 10.721594 9.006361 7.714854 32 H 1.093124 2.826297 2.624755 2.153233 2.109242 33 H 2.802851 1.091021 3.463367 4.141510 2.579857 34 H 2.758334 1.088597 2.834557 4.233023 3.100836 35 H 2.162070 4.168414 3.552927 1.089488 2.739092 36 H 2.173475 4.245181 2.716279 1.091656 3.442574 37 H 2.164987 4.701468 4.021583 1.092157 2.716927 38 H 3.223480 2.416012 2.742496 3.769919 3.755736 39 H 3.750603 3.880408 2.126387 3.626175 4.949029 40 H 5.142540 5.073627 3.421956 5.642333 6.450191 41 H 5.617369 5.715864 3.420722 5.387380 7.026761 42 H 5.086889 2.874600 3.923983 6.397666 5.602769 43 H 4.950645 5.457016 7.195027 5.791836 3.496425 44 H 6.496964 4.463366 5.019280 7.290404 7.000786 45 H 6.353423 6.877674 8.607163 6.892764 4.857007 46 H 4.553367 5.128260 6.179849 4.627143 3.701622 47 H 8.295345 8.709827 10.418281 8.638906 6.870422 48 H 7.031979 7.427569 8.542455 6.982274 6.127787 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821515 0.000000 19 C 1.381618 2.780971 7.984095 0.000000 20 C 2.749505 1.389334 8.151907 2.420552 0.000000 21 C 3.729313 4.310778 6.798864 4.487945 4.987952 22 C 6.646699 7.297453 1.365058 7.992968 8.555850 23 C 2.360679 2.383025 8.638076 1.384177 1.383112 24 C 7.898368 7.798474 1.474482 9.249587 9.165313 25 C 4.861973 4.345255 7.250905 5.529796 5.066670 26 C 9.112469 9.156479 2.509590 10.475894 10.518602 27 C 8.083750 7.567647 2.480819 9.389374 8.941264 28 C 10.302017 10.145720 3.778049 11.659424 11.522394 29 C 9.401002 8.732662 3.759062 10.690215 10.097052 30 C 10.435961 9.960628 4.269543 11.761422 11.335904 31 C 11.783972 11.180494 5.703930 13.095594 12.546970 32 H 2.732620 3.834498 4.309849 3.952152 4.793992 33 H 4.128553 4.489982 3.600772 5.458338 5.742150 34 H 2.888371 4.131998 4.740909 4.163693 5.122249 35 H 4.573334 3.848972 4.086577 5.597084 5.005723 36 H 3.398186 2.998796 5.344253 4.179514 3.846842 37 H 4.559785 4.625186 4.298087 5.519356 5.571675 38 H 4.022781 2.918542 4.926455 5.081367 4.236788 39 H 3.344957 1.082604 6.620738 3.863495 2.147660 40 H 2.150446 3.863214 8.629094 1.082296 3.405802 41 H 3.832449 2.164096 8.927933 3.393704 1.083075 42 H 3.660744 4.801597 7.060742 4.346278 5.358904 43 H 7.565799 8.337007 2.207955 8.900165 9.581539 44 H 5.748245 4.895783 7.966414 6.310756 5.522874 45 H 9.241536 9.551476 2.739011 10.604788 10.885628 46 H 7.313487 6.601716 2.664371 8.576668 7.966138 47 H 11.237163 11.178204 4.653450 12.602190 12.552808 48 H 9.734398 8.809007 4.626269 10.970995 10.142674 21 22 23 24 25 21 C 0.000000 22 C 6.868474 0.000000 23 C 5.043290 8.835296 0.000000 24 C 7.775671 2.538229 9.791873 0.000000 25 C 2.087989 7.680904 5.595093 7.925367 0.000000 26 C 8.844624 3.029940 11.092067 1.398755 9.069793 27 C 7.889336 3.766734 9.742799 1.398227 7.678806 28 C 9.864720 4.410947 12.192863 2.419302 9.875314 29 C 9.015344 4.948621 10.974863 2.418632 8.610503 30 C 9.945699 5.212617 12.144164 2.795256 9.669867 31 C 11.167846 6.623560 13.418115 4.229661 10.739286 32 H 4.940920 4.218812 4.815528 5.690455 6.035516 33 H 3.203846 3.832644 6.120527 4.605637 3.871769 34 H 2.648082 4.578731 5.108085 5.994959 4.136968 35 H 6.393205 4.854227 5.749676 4.886782 6.519104 36 H 6.153588 5.777898 4.341773 6.391554 6.577656 37 H 7.003252 4.628240 5.943334 5.360817 7.591877 38 H 3.702621 5.675453 5.133704 5.598707 3.171075 39 H 4.708085 7.286805 3.369637 7.427944 4.306920 40 H 4.986905 8.486812 2.159290 9.959133 6.266800 41 H 5.781203 9.433184 2.138943 9.846529 5.544510 42 H 1.080659 6.923239 5.139239 8.155129 3.146952 43 H 7.607670 1.079181 9.805850 2.942462 8.489442 44 H 3.132014 8.509029 6.182859 8.500606 1.080530 45 H 9.029326 2.734897 11.337351 2.159062 9.482157 46 H 7.255589 4.024920 8.833463 2.140990 6.933638 47 H 10.735186 5.073697 13.185205 3.402323 10.807026 48 H 9.313897 5.888659 11.124736 3.401640 8.674986 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781484 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717929 3.720104 2.452917 2.454207 1.434405 32 H 6.809183 6.133858 8.073761 7.510997 8.384839 33 H 5.709522 4.866215 6.793926 6.100041 6.965735 34 H 7.037233 6.422729 8.245236 7.725960 8.553222 35 H 6.208913 4.685909 7.148670 5.868546 7.006711 36 H 7.673322 6.362410 8.730126 7.598676 8.701638 37 H 6.500690 5.568099 7.600479 6.816484 7.742308 38 H 6.934322 5.214851 7.774834 6.282976 7.495167 39 H 8.815331 7.018277 9.696785 8.090680 9.378248 40 H 11.126197 10.208096 12.358841 11.536342 12.551061 41 H 11.224220 9.494994 12.156485 10.573972 11.864491 42 H 9.154256 8.433686 10.255791 9.616308 10.469792 43 H 2.921014 4.307794 4.254796 5.307935 5.290338 44 H 9.644540 8.103676 10.338482 8.912642 10.006135 45 H 1.084067 3.396516 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866910 1.083839 3.400127 2.153094 48 H 3.865399 2.146345 3.400132 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282778 3.277205 0.000000 34 H 9.915887 2.613039 1.778632 0.000000 35 H 8.253162 3.057151 4.231624 4.726589 0.000000 36 H 9.984710 2.502767 4.713977 4.540444 1.774279 37 H 9.057399 2.480724 4.851980 4.875156 1.772863 38 H 8.660198 4.038194 2.586019 3.467528 3.459951 39 H 10.528918 4.291905 4.529117 4.591808 3.530002 40 H 13.912174 4.480256 6.133122 4.639553 6.470639 41 H 13.013109 5.771320 6.598834 6.124977 5.566040 42 H 11.739098 4.899335 3.588779 2.548367 6.825084 43 H 6.630678 5.153874 4.677142 5.364088 5.908652 44 H 10.977125 6.968159 4.766736 5.188992 7.119649 45 H 4.581281 6.841843 5.931330 7.069432 6.667585 46 H 4.598915 5.560668 4.360369 5.905525 3.837967 47 H 2.670948 8.953427 7.691399 9.091687 8.164425 48 H 2.672875 8.037514 6.577294 8.241556 6.090420 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804889 0.000000 39 H 3.128729 4.680028 2.435975 0.000000 40 H 4.990797 6.172175 6.056505 4.945695 0.000000 41 H 4.505597 6.271643 4.790553 2.501495 4.290933 42 H 6.420802 7.176790 4.530114 5.371910 4.624075 43 H 6.813196 5.588203 6.670846 8.347799 9.325424 44 H 7.261057 8.340701 3.696195 4.694874 7.081812 45 H 7.979284 6.701838 7.471869 9.321983 11.165761 46 H 5.535810 4.965122 4.288221 5.996103 9.448553 47 H 9.713341 8.509048 8.810342 10.755605 13.263495 48 H 7.846705 7.236181 6.354816 8.060438 11.875667 41 42 43 44 45 41 H 0.000000 42 H 6.240386 0.000000 43 H 10.477869 7.589880 0.000000 44 H 5.812850 4.161987 9.319709 0.000000 45 H 11.661210 9.215257 2.264132 10.139290 0.000000 46 H 8.474641 7.866963 4.773352 7.333232 4.286456 47 H 13.207983 11.078314 4.708007 11.277530 2.455115 48 H 10.516663 10.007084 6.327855 8.855598 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481680 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748971 0.0629331 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989069936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 -0.000000960 -0.000000368 2 9 0.000000133 -0.000000885 -0.000000080 3 9 0.000000581 0.000000268 0.000000118 4 8 -0.000000118 0.000000448 0.000000755 5 7 0.000000781 -0.000000489 0.000000592 6 7 0.000000284 0.000000235 -0.000000903 7 7 -0.000001146 -0.000000481 0.000000844 8 7 -0.000001130 -0.000001126 0.000001124 9 7 0.000000371 0.000001123 -0.000000190 10 6 0.000000013 0.000000359 -0.000000921 11 6 0.000000095 -0.000000498 -0.000000583 12 6 -0.000000177 -0.000000249 0.000000889 13 6 0.000000215 0.000000083 0.000000410 14 6 0.000000083 0.000000476 -0.000000773 15 6 -0.000000498 -0.000000538 -0.000000511 16 6 -0.000000394 -0.000000382 -0.000000636 17 6 -0.000000024 0.000000437 0.000000217 18 6 0.000000447 -0.000000437 -0.000000288 19 6 0.000000805 -0.000000303 0.000000334 20 6 0.000000270 0.000000621 0.000000103 21 6 -0.000000239 0.000000010 0.000001907 22 6 0.000000034 -0.000000686 -0.000000804 23 6 -0.000001177 0.000000009 -0.000000590 24 6 -0.000000057 0.000000007 -0.000000408 25 6 0.000001036 0.000001031 0.000002039 26 6 -0.000000312 -0.000000399 -0.000000261 27 6 0.000000108 0.000000382 0.000000167 28 6 0.000000582 0.000000065 -0.000000307 29 6 -0.000000329 0.000000906 -0.000000363 30 6 -0.000000045 0.000000463 -0.000000121 31 6 -0.000000634 0.000000716 0.000000296 32 1 0.000000050 -0.000000390 -0.000000835 33 1 0.000000003 -0.000000511 0.000000420 34 1 0.000000255 -0.000000759 0.000000216 35 1 0.000000025 0.000000603 -0.000000815 36 1 0.000000094 0.000000463 -0.000000902 37 1 0.000000163 0.000000234 -0.000001268 38 1 -0.000000316 0.000000226 0.000000604 39 1 -0.000000217 0.000000830 0.000000121 40 1 -0.000000077 -0.000000663 -0.000000332 41 1 -0.000000157 0.000000930 0.000000124 42 1 0.000000204 -0.000001359 0.000001024 43 1 0.000000072 -0.000001145 -0.000000673 44 1 -0.000000217 0.000000241 0.000001804 45 1 0.000000159 -0.000000606 -0.000000778 46 1 -0.000000103 0.000000719 -0.000000052 47 1 0.000000034 -0.000000188 -0.000000538 48 1 -0.000000062 0.000001171 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000754 RMS 0.000000172 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 74 76 119 157 DE= 7.14D-11 DEPred=-4.12D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00214 0.00321 0.00330 0.00487 0.00638 Eigenvalues --- 0.00927 0.01059 0.01222 0.01579 0.01756 Eigenvalues --- 0.01860 0.01995 0.02046 0.02108 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02383 0.02441 0.02542 Eigenvalues --- 0.02665 0.02969 0.03230 0.03974 0.04973 Eigenvalues --- 0.05170 0.05235 0.05494 0.05608 0.05690 Eigenvalues --- 0.05855 0.06133 0.06612 0.06706 0.07515 Eigenvalues --- 0.08373 0.08633 0.09301 0.09457 0.12645 Eigenvalues --- 0.14226 0.15442 0.15846 0.15987 0.16002 Eigenvalues --- 0.16003 0.16005 0.16023 0.16027 0.16040 Eigenvalues --- 0.16079 0.16159 0.16238 0.16907 0.17569 Eigenvalues --- 0.18279 0.19724 0.21902 0.22056 0.22233 Eigenvalues --- 0.22892 0.23133 0.23544 0.24149 0.24245 Eigenvalues --- 0.24510 0.24895 0.24986 0.25149 0.25488 Eigenvalues --- 0.25744 0.26005 0.26420 0.27519 0.27670 Eigenvalues --- 0.28879 0.29160 0.29605 0.30911 0.32277 Eigenvalues --- 0.32881 0.32937 0.34519 0.34658 0.34723 Eigenvalues --- 0.34786 0.34915 0.35109 0.35269 0.35472 Eigenvalues --- 0.35537 0.35605 0.35625 0.35673 0.35735 Eigenvalues --- 0.35880 0.35915 0.36046 0.36140 0.36717 Eigenvalues --- 0.37910 0.40905 0.42543 0.43031 0.43142 Eigenvalues --- 0.43574 0.44686 0.45759 0.46534 0.46936 Eigenvalues --- 0.47325 0.47595 0.48001 0.48170 0.48869 Eigenvalues --- 0.49712 0.50001 0.51426 0.52351 0.52668 Eigenvalues --- 0.53873 0.54734 0.56743 0.58392 0.62665 Eigenvalues --- 0.64448 0.68070 1.30805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.85875029D-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: 0.43890 0.56110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53482 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44351 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95904 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79489 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90836 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89475 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93347 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12439 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 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0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.315624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759746 2.566654 2 9 0 -3.543445 -1.055042 1.754638 3 9 0 -7.013408 -1.082239 -1.381416 4 8 0 -0.862332 0.244498 -1.287205 5 7 0 -2.099032 2.037825 0.691508 6 7 0 1.536903 -1.035412 0.247042 7 7 0 -1.809549 2.731380 -0.433483 8 7 0 -3.459861 3.749806 0.708022 9 7 0 8.612182 1.017402 -1.643669 10 6 0 -1.548993 -0.227372 -0.153783 11 6 0 -0.892896 -1.582424 0.254254 12 6 0 -1.400891 0.801078 0.990631 13 6 0 -3.031320 -0.457723 -0.478492 14 6 0 -0.803446 -2.536928 -0.940236 15 6 0 0.470512 -1.411108 0.874456 16 6 0 -3.957856 -0.859293 0.478589 17 6 0 -3.517295 -0.278502 -1.772413 18 6 0 2.641099 -0.991999 1.073304 19 6 0 -5.295856 -1.076210 0.211063 20 6 0 -4.853219 -0.484052 -2.093821 21 6 0 -3.086832 2.660090 1.352050 22 6 0 2.395865 -1.350548 2.367401 23 6 0 -5.720541 -0.879289 -1.091554 24 6 0 3.935185 -0.570503 0.506049 25 6 0 -2.652986 3.745247 -0.378242 26 6 0 5.119422 -0.637538 1.247402 27 6 0 3.985979 -0.089477 -0.805847 28 6 0 6.322539 -0.229769 0.699603 29 6 0 5.185214 0.319922 -1.363269 30 6 0 6.361206 0.252927 -0.611912 31 6 0 7.606808 0.675997 -1.183756 32 1 0 -1.543579 -2.021508 1.015003 33 1 0 -0.341155 1.025296 1.121063 34 1 0 -1.805798 0.414203 1.924130 35 1 0 -0.140022 -2.123260 -1.699007 36 1 0 -1.788607 -2.697612 -1.382221 37 1 0 -0.408842 -3.503366 -0.619153 38 1 0 -1.035536 1.201935 -1.363717 39 1 0 -2.814127 0.022728 -2.538472 40 1 0 -5.978576 -1.386736 0.991340 41 1 0 -5.223750 -0.343202 -3.101749 42 1 0 -3.491605 2.291156 2.283645 43 1 0 3.081600 -1.391266 3.199712 44 1 0 -2.680974 4.504545 -1.146505 45 1 0 5.108569 -1.019175 2.262014 46 1 0 3.068396 -0.041491 -1.378800 47 1 0 7.236010 -0.285903 1.280228 48 1 0 5.216780 0.693477 -2.380302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415988 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629859 4.257932 6.293238 0.000000 5 N 5.098615 3.575248 6.179232 2.942916 0.000000 6 N 2.557510 5.299356 8.704131 3.122245 4.781460 7 N 5.972394 4.704388 6.520922 2.794753 1.352932 8 N 7.172562 4.918227 6.351544 4.797423 2.187009 9 N 9.349653 12.790731 15.768207 9.512669 11.010196 10 C 3.871288 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091067 6.355019 2.390539 3.840854 12 C 3.691018 2.935885 6.377604 2.405902 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909609 14 C 3.909406 4.118972 6.393309 2.803603 5.026878 15 C 1.748576 4.124725 7.823438 3.031549 4.304784 16 C 5.218952 1.355860 3.584093 3.730771 3.448747 17 C 6.256455 3.611619 3.608557 2.749142 3.667117 18 C 2.536731 6.222280 9.962093 4.401699 5.638656 19 C 6.514864 2.335384 2.342224 4.862635 4.488622 20 C 7.391055 4.105141 2.351971 4.136254 4.658699 21 C 5.970950 3.764675 6.074115 4.212974 1.341372 22 C 1.717605 5.978144 10.132129 5.149385 5.873141 23 C 7.476086 3.587680 1.340416 4.990328 4.980381 24 C 3.983940 7.597608 11.121874 5.186150 6.576438 25 C 7.105448 5.327745 6.582117 4.035827 2.089622 26 C 4.709789 8.687742 12.422320 6.556188 7.718333 27 C 4.970127 8.011281 11.059086 4.883581 6.617767 28 C 6.082374 9.956496 13.524232 7.469586 8.721520 29 C 6.287470 9.370238 12.278956 6.048494 7.761026 30 C 6.764313 10.267106 13.463102 7.255039 8.744163 31 C 8.194887 11.660137 14.726887 8.480756 9.978703 32 H 2.772960 2.341065 6.045171 3.301370 4.109910 33 H 3.318788 3.870902 7.431222 2.584768 2.073611 34 H 3.408553 2.281847 6.347061 3.351358 2.059488 35 H 4.370565 4.965082 6.959025 2.509500 5.183330 36 H 4.781771 3.951883 5.468819 3.085940 5.178907 37 H 3.809018 4.631945 7.075536 3.833854 5.939644 38 H 5.231700 4.594311 6.399431 0.975981 2.460423 39 H 6.470619 4.486010 4.493740 2.329024 3.873596 40 H 6.910530 2.573424 2.606447 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760245 5.460948 42 H 5.864596 3.388152 6.100456 4.883939 2.130338 43 H 2.453820 6.789146 11.090150 6.193767 6.699902 44 H 8.045472 6.330047 7.073707 4.634140 3.130760 45 H 4.441693 8.666952 12.657839 7.060133 7.985064 46 H 4.893059 7.386621 10.135381 3.942182 5.942393 47 H 6.784519 10.817268 14.517728 8.512120 9.637910 48 H 7.108818 9.843607 12.398728 6.192903 8.047633 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933864 2.250279 0.000000 9 N 7.605814 10.630840 12.598838 0.000000 10 C 3.215019 2.983343 4.495784 10.344984 0.000000 11 C 2.490623 4.463423 5.935309 10.035324 1.559848 12 C 3.543481 2.433346 3.607524 10.356060 1.545744 13 C 4.661415 3.415426 4.392581 11.794269 1.534859 14 C 3.023477 5.387404 7.021135 10.088713 2.551157 15 C 1.293053 4.906077 6.489266 8.861456 2.556738 16 C 5.502455 4.282527 4.641599 12.885334 2.569405 17 C 5.495092 3.710595 4.731080 12.199187 2.548880 18 C 1.379797 5.995184 7.735623 6.861011 4.432524 19 C 6.832976 5.202646 5.187320 14.186500 3.859096 20 C 6.827687 4.728600 5.264725 13.556329 3.840253 21 C 6.021354 2.196512 1.319623 12.187686 3.601378 22 C 2.309339 6.495583 7.940824 7.767784 4.814540 23 C 7.381512 5.363380 5.456892 14.468214 4.325069 24 C 2.456619 6.692318 8.566946 5.386747 5.534376 25 C 6.387555 1.319986 1.353158 11.659608 4.129272 26 C 3.740784 7.885786 9.651105 4.826644 6.826369 27 C 2.828664 6.456318 8.513074 4.829998 5.574955 28 C 4.874031 8.728296 10.560892 3.505542 7.917657 29 C 4.211912 7.456966 9.528466 3.508449 6.863813 30 C 5.066707 8.540246 10.508271 2.591493 7.937998 31 C 6.466827 9.667228 11.640374 1.157089 9.257733 32 H 3.324382 4.975822 6.088879 10.928998 2.141265 33 H 2.921906 2.735602 4.161717 9.370489 2.157147 34 H 4.010942 3.305702 3.916771 11.028479 2.189815 35 H 2.789731 5.287381 7.162962 9.298812 2.822641 36 H 4.059117 5.511306 6.980788 11.047448 2.769217 37 H 3.259910 6.392849 7.979888 10.142280 3.499807 38 H 3.770639 1.950290 4.081801 9.653543 1.941777 39 H 5.273539 3.574486 4.984757 11.504372 2.711061 40 H 7.560413 6.030737 5.727850 15.020432 4.719813 41 H 7.576278 5.313141 5.863308 13.978922 4.712511 42 H 6.363938 3.225818 2.147384 12.788586 4.007216 43 H 3.351265 7.356606 8.685036 7.736108 5.834635 44 H 7.100957 2.100451 2.148386 11.829739 4.965674 45 H 4.100874 8.318216 9.928548 5.628260 7.126441 46 H 2.444732 5.690060 7.832426 5.650219 4.780742 47 H 5.840296 9.688289 11.446224 3.484484 8.901466 48 H 4.840815 7.570499 9.703762 3.489457 7.181994 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480140 17 C 3.563013 3.644045 1.393744 3.627394 4.918468 18 C 3.675400 4.422628 5.905071 4.278555 2.219603 19 C 4.432175 4.393482 2.446658 4.862195 5.814057 20 C 4.733290 4.804578 2.435015 4.684627 6.165406 21 C 4.900759 2.535537 3.615900 6.121881 5.427472 22 C 3.916006 4.576062 6.192785 4.752215 2.437115 23 C 5.060806 5.081191 2.790246 5.191194 6.517452 24 C 4.939408 5.530801 7.036635 5.330402 3.584173 25 C 5.646419 3.479898 4.221155 6.572851 6.157394 26 C 6.166614 6.682068 8.333406 6.593467 4.727564 27 C 5.211155 5.747938 7.034576 5.380211 4.114442 28 C 7.354626 7.797353 9.430512 7.667576 5.972634 29 C 6.571052 7.010644 8.300542 6.648653 5.498389 30 C 7.532646 7.944732 9.420317 7.695669 6.299093 31 C 8.911415 9.267268 10.721590 9.006362 7.714853 32 H 1.093124 2.826295 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579861 34 H 2.758332 1.088596 2.834564 4.233022 3.100832 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245183 2.716277 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716923 38 H 3.223482 2.416014 2.742489 3.769921 3.755742 39 H 3.750595 3.880416 2.126387 3.626161 4.949022 40 H 5.142541 5.073631 3.421957 5.642331 6.450194 41 H 5.617359 5.715873 3.420722 5.387362 7.026753 42 H 5.086879 2.874597 3.923978 6.397657 5.602763 43 H 4.950645 5.457026 7.195031 5.791829 3.496424 44 H 6.496964 4.463366 5.019272 7.290405 7.000793 45 H 6.353419 6.877703 8.607171 6.892742 4.857005 46 H 4.553370 5.128221 6.179833 4.627170 3.701623 47 H 8.295343 8.709848 10.418287 8.638890 6.870422 48 H 7.031981 7.427539 8.542441 6.982294 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729300 4.310788 6.798871 4.487937 4.987964 22 C 6.646706 7.297452 1.365057 7.992973 8.555848 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898370 7.798468 1.474482 9.249587 9.165307 25 C 4.861959 4.345262 7.250919 5.529783 5.066677 26 C 9.112477 9.156477 2.509590 10.475899 10.518599 27 C 8.083744 7.567635 2.480819 9.389367 8.941253 28 C 10.302023 10.145717 3.778049 11.659427 11.522390 29 C 9.400995 8.732649 3.759062 10.690207 10.097040 30 C 10.435960 9.960621 4.269543 11.761420 11.335896 31 C 11.783971 11.180485 5.703929 13.095591 12.546961 32 H 2.732621 3.834490 4.309851 3.952150 4.793984 33 H 4.128556 4.489984 3.600778 5.458341 5.742154 34 H 2.888379 4.132008 4.740907 4.163705 5.122262 35 H 4.573334 3.848960 4.086574 5.597079 5.005707 36 H 3.398187 2.998784 5.344251 4.179509 3.846826 37 H 4.559787 4.625175 4.298082 5.519352 5.571660 38 H 4.022774 2.918536 4.926466 5.081358 4.236781 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927926 3.393704 1.083075 42 H 3.660730 4.801605 7.060743 4.346271 5.358917 43 H 7.565807 8.337007 2.207955 8.900171 9.581539 44 H 5.748228 4.895787 7.966430 6.310739 5.522876 45 H 9.241549 9.551477 2.739010 10.604797 10.885627 46 H 7.313475 6.601699 2.664370 8.576655 7.966122 47 H 11.237172 11.178204 4.653451 12.602197 12.552806 48 H 9.734388 8.808992 4.626269 10.970984 10.142659 21 22 23 24 25 21 C 0.000000 22 C 6.868487 0.000000 23 C 5.043295 8.835298 0.000000 24 C 7.775678 2.538228 9.791870 0.000000 25 C 2.087989 7.680923 5.595091 7.925381 0.000000 26 C 8.844654 3.029941 11.092068 1.398755 9.069832 27 C 7.889315 3.766731 9.742791 1.398227 7.678790 28 C 9.864747 4.410948 12.192863 2.419303 9.875351 29 C 9.015325 4.948619 10.974854 2.418632 8.610488 30 C 9.945703 5.212616 12.144159 2.795256 9.669879 31 C 11.167850 6.623558 13.418109 4.229660 10.739298 32 H 4.940910 4.218813 4.815523 5.690457 6.035510 33 H 3.203849 3.832659 6.120532 4.605638 3.871771 34 H 2.648081 4.578734 5.108100 5.994954 4.136968 35 H 6.393205 4.854222 5.749666 4.886782 6.519109 36 H 6.153584 5.777893 4.341761 6.391553 6.577656 37 H 7.003246 4.628229 5.943324 5.360814 7.591878 38 H 3.702623 5.675467 5.133696 5.598717 3.171079 39 H 4.708100 7.286802 3.369637 7.427936 4.306937 40 H 4.986893 8.486820 2.159289 9.959136 6.266782 41 H 5.781221 9.433180 2.138943 9.846520 5.544524 42 H 1.080659 6.923245 5.139245 8.155130 3.146952 43 H 7.607686 1.079181 9.805854 2.942461 8.489463 44 H 3.132014 8.509050 6.182852 8.500624 1.080530 45 H 9.029375 2.734900 11.337355 2.159062 9.482215 46 H 7.255544 4.024916 8.833449 2.140989 6.933593 47 H 10.735227 5.073699 13.185207 3.402323 10.807078 48 H 9.313860 5.888657 11.124723 3.401640 8.674950 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454208 1.434405 32 H 6.809182 6.133861 8.073761 7.511000 8.384839 33 H 5.709543 4.866189 6.793941 6.100017 6.965731 34 H 7.037243 6.422705 8.245242 7.725938 8.553214 35 H 6.208901 4.685925 7.148660 5.868560 7.006712 36 H 7.673311 6.362423 8.730117 7.598687 8.701638 37 H 6.500669 5.568118 7.600463 6.816501 7.742308 38 H 6.934343 5.214842 7.774853 6.282967 7.495173 39 H 8.815327 7.018263 9.696780 8.090666 9.378239 40 H 11.126205 10.208091 12.358848 11.536337 12.551061 41 H 11.224213 9.494981 12.156477 10.573957 11.864479 42 H 9.154280 8.433661 10.255812 9.616285 10.469791 43 H 2.921017 4.307790 4.254798 5.307932 5.290337 44 H 9.644583 8.103663 10.338525 8.912630 10.006151 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282773 3.277207 0.000000 34 H 9.915878 2.613036 1.778631 0.000000 35 H 8.253163 3.057151 4.231625 4.726589 0.000000 36 H 9.984711 2.502766 4.713978 4.540445 1.774279 37 H 9.057400 2.480724 4.851980 4.875153 1.772862 38 H 8.660203 4.038193 2.586019 3.467529 3.459955 39 H 10.528908 4.291897 4.529120 4.591818 3.529986 40 H 13.912174 4.480257 6.133127 4.639564 6.470637 41 H 13.013097 5.771310 6.598838 6.124992 5.566020 42 H 11.739097 4.899320 3.588779 2.548363 6.825078 43 H 6.630677 5.153876 4.677158 5.364092 5.908647 44 H 10.977141 6.968153 4.766738 5.188992 7.119655 45 H 4.581281 6.841840 5.931368 7.069455 6.667563 46 H 4.598915 5.560672 4.360320 5.905486 3.837999 47 H 2.670947 8.953427 7.691425 9.091702 8.164409 48 H 2.672875 8.037518 6.577257 8.241525 6.090443 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128715 4.680013 2.435973 0.000000 40 H 4.990794 6.172175 6.056497 4.945695 0.000000 41 H 4.505577 6.271624 4.790547 2.501494 4.290933 42 H 6.420793 7.176778 4.530113 5.371923 4.624064 43 H 6.813191 5.588191 6.670861 8.347798 9.325434 44 H 7.261057 8.340703 3.696198 4.694889 7.081790 45 H 7.979263 6.701801 7.471899 9.321981 11.165774 46 H 5.535835 4.965161 4.288193 5.996085 9.448542 47 H 9.713326 8.509023 8.810368 10.755602 13.263506 48 H 7.846725 7.236211 6.354796 8.060421 11.875658 41 42 43 44 45 41 H 0.000000 42 H 6.240404 0.000000 43 H 10.477867 7.589890 0.000000 44 H 5.812860 4.161988 9.319734 0.000000 45 H 11.661205 9.215300 2.264141 10.139352 0.000000 46 H 8.474625 7.866916 4.773347 7.333189 4.286455 47 H 13.207976 11.078349 4.708011 11.277588 2.455117 48 H 10.516647 10.007045 6.327851 8.855564 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988296683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1327 381. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000000907 -0.000000652 2 9 0.000000123 -0.000000840 -0.000000241 3 9 0.000000065 0.000000217 -0.000000042 4 8 -0.000000076 0.000000451 0.000000321 5 7 0.000000100 -0.000000318 0.000000871 6 7 -0.000000043 -0.000000033 -0.000000450 7 7 -0.000000400 -0.000000060 0.000001171 8 7 -0.000000230 -0.000000544 0.000001583 9 7 -0.000000112 0.000001036 0.000000047 10 6 -0.000000024 0.000000039 -0.000000077 11 6 0.000000154 -0.000000185 -0.000000585 12 6 -0.000000047 -0.000000383 0.000000476 13 6 0.000000034 0.000000048 0.000000079 14 6 0.000000073 0.000000364 -0.000000885 15 6 0.000000060 -0.000000369 -0.000000594 16 6 0.000000012 -0.000000393 -0.000000154 17 6 -0.000000054 0.000000515 0.000000115 18 6 0.000000139 -0.000000310 -0.000000465 19 6 0.000000144 -0.000000318 -0.000000133 20 6 -0.000000050 0.000000567 0.000000076 21 6 -0.000000098 -0.000000656 0.000001313 22 6 0.000000153 -0.000000808 -0.000000573 23 6 -0.000000160 0.000000111 -0.000000092 24 6 0.000000101 -0.000000030 -0.000000326 25 6 0.000000036 0.000000187 0.000001587 26 6 0.000000041 -0.000000278 -0.000000458 27 6 -0.000000034 0.000000501 -0.000000085 28 6 0.000000084 0.000000052 -0.000000411 29 6 -0.000000021 0.000000798 -0.000000091 30 6 -0.000000053 0.000000511 -0.000000106 31 6 -0.000000116 0.000000791 -0.000000021 32 1 0.000000093 -0.000000476 -0.000000690 33 1 -0.000000007 -0.000000472 0.000000433 34 1 0.000000108 -0.000000814 0.000000242 35 1 0.000000017 0.000000639 -0.000000775 36 1 0.000000045 0.000000438 -0.000000941 37 1 0.000000150 0.000000206 -0.000001305 38 1 -0.000000156 0.000000458 0.000000548 39 1 -0.000000133 0.000000854 0.000000153 40 1 0.000000085 -0.000000665 -0.000000266 41 1 -0.000000128 0.000000956 0.000000138 42 1 0.000000018 -0.000001117 0.000001088 43 1 0.000000193 -0.000001097 -0.000000642 44 1 -0.000000263 0.000000322 0.000001881 45 1 0.000000129 -0.000000647 -0.000000608 46 1 -0.000000115 0.000000660 -0.000000121 47 1 0.000000050 -0.000000152 -0.000000436 48 1 -0.000000117 0.000001150 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 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 74 76 119 158 DE= -6.00D-11 DEPred=-6.32D-11 R= 9.50D-01 Trust test= 9.50D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00239 0.00314 0.00330 0.00473 0.00632 Eigenvalues --- 0.00895 0.01045 0.01221 0.01579 0.01737 Eigenvalues --- 0.01859 0.01997 0.02046 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02382 0.02419 0.02542 Eigenvalues --- 0.02650 0.02968 0.03207 0.03974 0.04973 Eigenvalues --- 0.05152 0.05224 0.05494 0.05607 0.05690 Eigenvalues --- 0.05856 0.06138 0.06610 0.06743 0.07514 Eigenvalues --- 0.08349 0.08639 0.09341 0.09471 0.12659 Eigenvalues --- 0.14230 0.15459 0.15819 0.15987 0.16002 Eigenvalues --- 0.16003 0.16005 0.16023 0.16027 0.16039 Eigenvalues --- 0.16077 0.16162 0.16231 0.16910 0.17586 Eigenvalues --- 0.18252 0.19714 0.21896 0.22067 0.22236 Eigenvalues --- 0.22886 0.23141 0.23548 0.24145 0.24261 Eigenvalues --- 0.24492 0.24895 0.24984 0.25166 0.25503 Eigenvalues --- 0.25737 0.26000 0.26414 0.27502 0.27670 Eigenvalues --- 0.28884 0.29190 0.29615 0.30909 0.32293 Eigenvalues --- 0.32872 0.32955 0.34519 0.34657 0.34719 Eigenvalues --- 0.34787 0.34920 0.35114 0.35289 0.35472 Eigenvalues --- 0.35538 0.35604 0.35630 0.35674 0.35734 Eigenvalues --- 0.35881 0.35917 0.36049 0.36149 0.36729 Eigenvalues --- 0.38001 0.40917 0.42565 0.43015 0.43129 Eigenvalues --- 0.43570 0.44691 0.45780 0.46534 0.46943 Eigenvalues --- 0.47325 0.47588 0.48009 0.48168 0.48916 Eigenvalues --- 0.49706 0.49991 0.51455 0.52362 0.52692 Eigenvalues --- 0.53865 0.54861 0.56741 0.58733 0.62938 Eigenvalues --- 0.64440 0.68174 1.30754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.09460074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38932269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90836 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 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0.00000 0.00000 1.14869 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14232 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 -0.00000 0.00000 0.00000 0.00000 -0.97507 D53 2.17368 -0.00000 0.00000 0.00000 0.00000 2.17368 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94782 -0.00000 0.00000 -0.00000 -0.00000 1.94782 D64 -1.22014 -0.00000 0.00000 -0.00000 -0.00000 -1.22015 D65 -2.15827 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01526 D103 0.00575 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13033 -0.00000 0.00000 -0.00000 -0.00000 3.13033 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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=-3.980509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759736 2.566658 2 9 0 -3.543447 -1.055033 1.754640 3 9 0 -7.013406 -1.082249 -1.381419 4 8 0 -0.862331 0.244499 -1.287205 5 7 0 -2.099033 2.037828 0.691506 6 7 0 1.536904 -1.035413 0.247044 7 7 0 -1.809557 2.731379 -0.433490 8 7 0 -3.459863 3.749808 0.708021 9 7 0 8.612183 1.017399 -1.643668 10 6 0 -1.548993 -0.227370 -0.153783 11 6 0 -0.892896 -1.582422 0.254257 12 6 0 -1.400891 0.801081 0.990629 13 6 0 -3.031320 -0.457723 -0.478492 14 6 0 -0.803445 -2.536928 -0.940232 15 6 0 0.470512 -1.411105 0.874459 16 6 0 -3.957856 -0.859290 0.478590 17 6 0 -3.517293 -0.278508 -1.772414 18 6 0 2.641099 -0.991998 1.073306 19 6 0 -5.295856 -1.076211 0.211062 20 6 0 -4.853217 -0.484062 -2.093824 21 6 0 -3.086830 2.660094 1.352051 22 6 0 2.395864 -1.350540 2.367404 23 6 0 -5.720539 -0.879295 -1.091556 24 6 0 3.935185 -0.570504 0.506050 25 6 0 -2.652993 3.745247 -0.378246 26 6 0 5.119427 -0.637562 1.247394 27 6 0 3.985976 -0.089456 -0.805839 28 6 0 6.322544 -0.229794 0.699595 29 6 0 5.185210 0.319943 -1.363260 30 6 0 6.361207 0.252925 -0.611911 31 6 0 7.606809 0.675995 -1.183755 32 1 0 -1.543579 -2.021505 1.015006 33 1 0 -0.341155 1.025301 1.121059 34 1 0 -1.805795 0.414208 1.924130 35 1 0 -0.140022 -2.123260 -1.699003 36 1 0 -1.788606 -2.697613 -1.382217 37 1 0 -0.408840 -3.503364 -0.619147 38 1 0 -1.035541 1.201934 -1.363720 39 1 0 -2.814125 0.022720 -2.538474 40 1 0 -5.978577 -1.386734 0.991339 41 1 0 -5.223746 -0.343217 -3.101753 42 1 0 -3.491598 2.291162 2.283649 43 1 0 3.081599 -1.391253 3.199716 44 1 0 -2.680985 4.504542 -1.146512 45 1 0 5.108576 -1.019219 2.261998 46 1 0 3.068389 -0.041453 -1.378785 47 1 0 7.236018 -0.285946 1.280213 48 1 0 5.216774 0.693516 -2.380287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629857 4.257932 6.293239 0.000000 5 N 5.098612 3.575245 6.179236 2.942916 0.000000 6 N 2.557510 5.299358 8.704130 3.122246 4.781463 7 N 5.972394 4.704381 6.520918 2.794752 1.352932 8 N 7.172557 4.918221 6.351551 4.797425 2.187009 9 N 9.349652 12.790731 15.768206 9.512669 11.010198 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691015 2.935885 6.377607 2.405901 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909609 14 C 3.909408 4.118975 6.393305 2.803603 5.026878 15 C 1.748577 4.124727 7.823436 3.031548 4.304785 16 C 5.218952 1.355860 3.584093 3.730771 3.448746 17 C 6.256453 3.611618 3.608557 2.749143 3.667120 18 C 2.536731 6.222282 9.962092 4.401699 5.638658 19 C 6.514864 2.335384 2.342223 4.862634 4.488623 20 C 7.391053 4.105140 2.351971 4.136254 4.658703 21 C 5.970944 3.764671 6.074125 4.212976 1.341372 22 C 1.717605 5.978145 10.132128 5.149383 5.873140 23 C 7.476085 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597610 11.121873 5.186150 6.576441 25 C 7.105446 5.327739 6.582118 4.035828 2.089622 26 C 4.709789 8.687747 12.422320 6.556192 7.718347 27 C 4.970126 8.011279 11.059083 4.883577 6.617757 28 C 6.082374 9.956501 13.524232 7.469589 8.721532 29 C 6.287469 9.370235 12.278954 6.048490 7.761018 30 C 6.764313 10.267107 13.463101 7.255039 8.744165 31 C 8.194886 11.660138 14.726886 8.480756 9.978705 32 H 2.772962 2.341067 6.045167 3.301370 4.109910 33 H 3.318786 3.870903 7.431224 2.584765 2.073611 34 H 3.408548 2.281848 6.347066 3.351357 2.059488 35 H 4.370566 4.965084 6.959020 2.509500 5.183329 36 H 4.781772 3.951886 5.468814 3.085941 5.178908 37 H 3.809021 4.631949 7.075531 3.833853 5.939644 38 H 5.231701 4.594308 6.399428 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329025 3.873600 40 H 6.910530 2.573424 2.606446 5.833408 5.183472 41 H 8.348628 5.187932 2.590097 4.760245 5.460953 42 H 5.864587 3.388150 6.100471 4.883940 2.130337 43 H 2.453820 6.789147 11.090148 6.193765 6.699900 44 H 8.045470 6.330040 7.073704 4.634141 3.130760 45 H 4.441693 8.666960 12.657839 7.060139 7.985087 46 H 4.893058 7.386615 10.135376 3.942172 5.942370 47 H 6.784519 10.817275 14.517729 8.512125 9.637929 48 H 7.108818 9.843603 12.398725 6.192897 8.047616 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630848 12.598841 0.000000 10 C 3.215020 2.983341 4.495784 10.344985 0.000000 11 C 2.490622 4.463423 5.935310 10.035324 1.559848 12 C 3.543482 2.433346 3.607523 10.356059 1.545744 13 C 4.661415 3.415421 4.392583 11.794269 1.534859 14 C 3.023475 5.387403 7.021136 10.088712 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502456 4.282521 4.641597 12.885334 2.569405 17 C 5.495090 3.710593 4.731087 12.199186 2.548880 18 C 1.379798 5.995190 7.735625 6.861011 4.432524 19 C 6.832976 5.202640 5.187321 14.186499 3.859096 20 C 6.827685 4.728597 5.264734 13.556327 3.840253 21 C 6.021356 2.196512 1.319623 12.187686 3.601379 22 C 2.309339 6.495586 7.940822 7.767783 4.814539 23 C 7.381511 5.363376 5.456898 14.468214 4.325069 24 C 2.456619 6.692326 8.566950 5.386746 5.534377 25 C 6.387560 1.319986 1.353158 11.659615 4.129272 26 C 3.740783 7.885807 9.651122 4.826644 6.826373 27 C 2.828666 6.456311 8.513063 4.829998 5.574951 28 C 4.874031 8.728315 10.560908 3.505542 7.917660 29 C 4.211913 7.456961 9.528456 3.508449 6.863809 30 C 5.066707 8.540254 10.508274 2.591493 7.937999 31 C 6.466827 9.667236 11.640377 1.157089 9.257733 32 H 3.324382 4.975820 6.088878 10.928998 2.141265 33 H 2.921908 2.735604 4.161716 9.370487 2.157146 34 H 4.010941 3.305702 3.916771 11.028476 2.189815 35 H 2.789729 5.287380 7.162963 9.298812 2.822641 36 H 4.059115 5.511304 6.980790 11.047448 2.769218 37 H 3.259906 6.392848 7.979889 10.142278 3.499807 38 H 3.770644 1.950290 4.081802 9.653549 1.941776 39 H 5.273537 3.574485 4.984766 11.504372 2.711062 40 H 7.560413 6.030731 5.727849 15.020432 4.719814 41 H 7.576276 5.313140 5.863319 13.978920 4.712511 42 H 6.363937 3.225817 2.147385 12.788582 4.007217 43 H 3.351265 7.356608 8.685032 7.736106 5.834634 44 H 7.100963 2.100451 2.148387 11.829749 4.965673 45 H 4.100872 8.318245 9.928576 5.628260 7.126447 46 H 2.444734 5.690039 7.832401 5.650220 4.780734 47 H 5.840295 9.688315 11.446248 3.484483 8.901471 48 H 4.840817 7.570485 9.703742 3.489457 7.181988 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563011 3.644047 1.393744 3.627390 4.918466 18 C 3.675400 4.422629 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814056 20 C 4.733288 4.804581 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615903 6.121883 5.427471 22 C 3.916006 4.576061 6.192784 4.752215 2.437116 23 C 5.060804 5.081194 2.790246 5.191191 6.517450 24 C 4.939408 5.530802 7.036635 5.330400 3.584173 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166613 6.682078 8.333408 6.593459 4.727563 27 C 5.211156 5.747929 7.034573 5.380217 4.114443 28 C 7.354625 7.797361 9.430514 7.667569 5.972633 29 C 6.571053 7.010636 8.300539 6.648658 5.498390 30 C 7.532646 7.944732 9.420317 7.695668 6.299093 31 C 8.911415 9.267267 10.721590 9.006361 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168415 3.552923 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223482 2.416015 2.742485 3.769921 3.755745 39 H 3.750592 3.880418 2.126387 3.626156 4.949020 40 H 5.142541 5.073633 3.421957 5.642331 6.450194 41 H 5.617356 5.715876 3.420722 5.387356 7.026750 42 H 5.086879 2.874595 3.923984 6.397658 5.602759 43 H 4.950645 5.457023 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019269 7.290405 7.000795 45 H 6.353416 6.877720 8.607175 6.892729 4.857003 46 H 4.553372 5.128202 6.179827 4.627183 3.701624 47 H 8.295341 8.709861 10.418290 8.638881 6.870421 48 H 7.031983 7.427526 8.542437 6.982304 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729302 4.310796 6.798871 4.487942 4.987975 22 C 6.646707 7.297450 1.365057 7.992973 8.555846 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798467 1.474481 9.249587 9.165305 25 C 4.861954 4.345264 7.250924 5.529780 5.066680 26 C 9.112480 9.156478 2.509590 10.475901 10.518598 27 C 8.083741 7.567632 2.480818 9.389364 8.941249 28 C 10.302026 10.145718 3.778049 11.659429 11.522389 29 C 9.400993 8.732646 3.759062 10.690205 10.097037 30 C 10.435961 9.960619 4.269542 11.761419 11.335894 31 C 11.783971 11.180485 5.703928 13.095590 12.546959 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128557 4.489984 3.600779 5.458343 5.742155 34 H 2.888383 4.132012 4.740905 4.163709 5.122267 35 H 4.573334 3.848955 4.086574 5.597078 5.005702 36 H 3.398187 2.998780 5.344250 4.179507 3.846821 37 H 4.559788 4.625171 4.298079 5.519352 5.571655 38 H 4.022770 2.918532 4.926471 5.081355 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660735 4.801615 7.060739 4.346281 5.358931 43 H 7.565807 8.337005 2.207955 8.900171 9.581537 44 H 5.748222 4.895787 7.966437 6.310734 5.522876 45 H 9.241554 9.551479 2.739010 10.604800 10.885628 46 H 7.313469 6.601693 2.664369 8.576650 7.966117 47 H 11.237177 11.178206 4.653451 12.602200 12.552807 48 H 9.734384 8.808988 4.626269 10.970980 10.142656 21 22 23 24 25 21 C 0.000000 22 C 6.868484 0.000000 23 C 5.043305 8.835298 0.000000 24 C 7.775679 2.538228 9.791870 0.000000 25 C 2.087989 7.680924 5.595091 7.925388 0.000000 26 C 8.844667 3.029942 11.092069 1.398755 9.069852 27 C 7.889303 3.766730 9.742788 1.398227 7.678781 28 C 9.864759 4.410949 12.192864 2.419303 9.875370 29 C 9.015313 4.948617 10.974852 2.418632 8.610481 30 C 9.945703 5.212615 12.144158 2.795256 9.669886 31 C 11.167850 6.623557 13.418109 4.229660 10.739305 32 H 4.940910 4.218814 4.815521 5.690457 6.035509 33 H 3.203848 3.832658 6.120534 4.605639 3.871772 34 H 2.648081 4.578730 5.108105 5.994953 4.136968 35 H 6.393206 4.854223 5.749662 4.886781 6.519110 36 H 6.153587 5.777894 4.341758 6.391552 6.577656 37 H 7.003247 4.628229 5.943321 5.360811 7.591878 38 H 3.702625 5.675470 5.133693 5.598723 3.171080 39 H 4.708109 7.286800 3.369636 7.427935 4.306942 40 H 4.986896 8.486821 2.159289 9.959137 6.266778 41 H 5.781233 9.433177 2.138943 9.846518 5.544528 42 H 1.080659 6.923238 5.139259 8.155127 3.146953 43 H 7.607680 1.079181 9.805853 2.942460 8.489463 44 H 3.132014 8.509053 6.182849 8.500633 1.080530 45 H 9.029398 2.734902 11.337356 2.159061 9.482245 46 H 7.255519 4.024914 8.833445 2.140989 6.933569 47 H 10.735246 5.073700 13.185209 3.402323 10.807106 48 H 9.313840 5.888655 11.124720 3.401640 8.674933 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809181 6.133862 8.073760 7.511001 8.384839 33 H 5.709555 4.866176 6.793951 6.100007 6.965730 34 H 7.037250 6.422695 8.245248 7.725928 8.553212 35 H 6.208893 4.685932 7.148653 5.868566 7.006711 36 H 7.673303 6.362428 8.730111 7.598692 8.701638 37 H 6.500656 5.568126 7.600452 6.816508 7.742305 38 H 6.934356 5.214840 7.774865 6.282966 7.495179 39 H 8.815328 7.018260 9.696781 8.090663 9.378237 40 H 11.126208 10.208089 12.358851 11.536335 12.551061 41 H 11.224212 9.494977 12.156476 10.573954 11.864477 42 H 9.154289 8.433646 10.255819 9.616271 10.469787 43 H 2.921019 4.307788 4.254799 5.307930 5.290335 44 H 9.644607 8.103656 10.338548 8.912624 10.006161 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282772 3.277209 0.000000 34 H 9.915876 2.613037 1.778631 0.000000 35 H 8.253163 3.057151 4.231624 4.726588 0.000000 36 H 9.984711 2.502766 4.713979 4.540447 1.774279 37 H 9.057397 2.480725 4.851980 4.875153 1.772862 38 H 8.660208 4.038193 2.586020 3.467530 3.459954 39 H 10.528907 4.291894 4.529120 4.591821 3.529981 40 H 13.912174 4.480256 6.133129 4.639569 6.470636 41 H 13.013095 5.771306 6.598839 6.124997 5.566013 42 H 11.739093 4.899319 3.588776 2.548361 6.825079 43 H 6.630675 5.153877 4.677156 5.364086 5.908648 44 H 10.977152 6.968151 4.766739 5.188991 7.119655 45 H 4.581281 6.841837 5.931389 7.069469 6.667550 46 H 4.598915 5.560674 4.360295 5.905468 3.838016 47 H 2.670947 8.953426 7.691440 9.091712 8.164400 48 H 2.672875 8.037520 6.577239 8.241510 6.090455 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128711 4.680009 2.435970 0.000000 40 H 4.990793 6.172176 6.056493 4.945695 0.000000 41 H 4.505571 6.271617 4.790544 2.501493 4.290932 42 H 6.420796 7.176779 4.530114 5.371933 4.624072 43 H 6.813192 5.588192 6.670863 8.347795 9.325434 44 H 7.261056 8.340703 3.696198 4.694892 7.081783 45 H 7.979250 6.701780 7.471916 9.321982 11.165778 46 H 5.535847 4.965179 4.288179 5.996079 9.448538 47 H 9.713317 8.509007 8.810384 10.755604 13.263510 48 H 7.846735 7.236225 6.354789 8.060417 11.875655 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477864 7.589880 0.000000 44 H 5.812862 4.161989 9.319735 0.000000 45 H 11.661204 9.215318 2.264146 10.139385 0.000000 46 H 8.474620 7.866890 4.773343 7.333166 4.286455 47 H 13.207976 11.078363 4.708014 11.277620 2.455117 48 H 10.516643 10.007024 6.327848 8.855547 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988648609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 993. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 -0.000000976 -0.000000728 2 9 0.000000126 -0.000000859 -0.000000188 3 9 -0.000000064 0.000000203 -0.000000081 4 8 -0.000000058 0.000000496 0.000000116 5 7 -0.000000149 -0.000000347 0.000000915 6 7 0.000000147 0.000000013 -0.000000476 7 7 -0.000000019 0.000000186 0.000001209 8 7 -0.000000111 -0.000000377 0.000001694 9 7 -0.000000023 0.000001068 -0.000000000 10 6 -0.000000038 -0.000000038 0.000000032 11 6 0.000000041 -0.000000120 -0.000000539 12 6 0.000000022 -0.000000481 0.000000362 13 6 -0.000000064 0.000000031 -0.000000063 14 6 0.000000060 0.000000310 -0.000000929 15 6 -0.000000017 -0.000000357 -0.000000437 16 6 0.000000117 -0.000000350 -0.000000185 17 6 -0.000000030 0.000000521 0.000000145 18 6 0.000000148 -0.000000292 -0.000000353 19 6 0.000000032 -0.000000345 -0.000000115 20 6 -0.000000060 0.000000596 0.000000048 21 6 -0.000000076 -0.000000746 0.000001174 22 6 0.000000165 -0.000000818 -0.000000628 23 6 0.000000022 0.000000162 -0.000000047 24 6 0.000000007 -0.000000009 -0.000000411 25 6 -0.000000262 -0.000000114 0.000001566 26 6 0.000000119 -0.000000205 -0.000000437 27 6 0.000000005 0.000000477 -0.000000208 28 6 0.000000032 0.000000101 -0.000000449 29 6 0.000000055 0.000000711 0.000000019 30 6 0.000000043 0.000000567 -0.000000217 31 6 -0.000000426 0.000000689 0.000000113 32 1 0.000000165 -0.000000485 -0.000000674 33 1 0.000000005 -0.000000448 0.000000461 34 1 0.000000042 -0.000000841 0.000000298 35 1 0.000000020 0.000000651 -0.000000779 36 1 0.000000080 0.000000453 -0.000000919 37 1 0.000000130 0.000000214 -0.000001302 38 1 -0.000000093 0.000000450 0.000000553 39 1 -0.000000126 0.000000842 0.000000193 40 1 0.000000102 -0.000000674 -0.000000222 41 1 -0.000000133 0.000000959 0.000000138 42 1 -0.000000036 -0.000001030 0.000001082 43 1 0.000000193 -0.000001103 -0.000000668 44 1 -0.000000264 0.000000319 0.000001912 45 1 0.000000135 -0.000000624 -0.000000555 46 1 -0.000000048 0.000000644 -0.000000126 47 1 0.000000030 -0.000000142 -0.000000379 48 1 -0.000000160 0.000001119 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000524 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 0.000000053 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 74 76 119 159 DE= -4.37D-11 DEPred=-3.98D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00309 0.00319 0.00338 0.00446 0.00620 Eigenvalues --- 0.00872 0.01037 0.01221 0.01579 0.01713 Eigenvalues --- 0.01859 0.02001 0.02048 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02204 0.02216 0.02235 Eigenvalues --- 0.02237 0.02239 0.02266 0.02273 0.02304 Eigenvalues --- 0.02308 0.02317 0.02376 0.02398 0.02542 Eigenvalues --- 0.02636 0.02969 0.03189 0.03975 0.04967 Eigenvalues --- 0.05133 0.05223 0.05494 0.05607 0.05691 Eigenvalues --- 0.05856 0.06132 0.06604 0.06769 0.07458 Eigenvalues --- 0.08306 0.08641 0.09326 0.09471 0.12665 Eigenvalues --- 0.14229 0.15454 0.15741 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16025 0.16027 0.16040 Eigenvalues --- 0.16069 0.16151 0.16225 0.16892 0.17589 Eigenvalues --- 0.18228 0.19723 0.21891 0.22077 0.22234 Eigenvalues --- 0.22881 0.23138 0.23554 0.24141 0.24272 Eigenvalues --- 0.24474 0.24893 0.24989 0.25165 0.25496 Eigenvalues --- 0.25737 0.26001 0.26419 0.27518 0.27605 Eigenvalues --- 0.28882 0.29178 0.29617 0.30879 0.32287 Eigenvalues --- 0.32866 0.32956 0.34518 0.34659 0.34720 Eigenvalues --- 0.34788 0.34916 0.35115 0.35298 0.35473 Eigenvalues --- 0.35538 0.35606 0.35628 0.35673 0.35735 Eigenvalues --- 0.35884 0.35915 0.36042 0.36148 0.36734 Eigenvalues --- 0.37996 0.40990 0.42595 0.43002 0.43154 Eigenvalues --- 0.43582 0.44703 0.45794 0.46534 0.46922 Eigenvalues --- 0.47293 0.47535 0.48020 0.48169 0.48780 Eigenvalues --- 0.49707 0.49987 0.51417 0.52376 0.52681 Eigenvalues --- 0.53864 0.54822 0.56743 0.58727 0.62860 Eigenvalues --- 0.64499 0.68182 1.30799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.58077410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.09426601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95904 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12439 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14358 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12450 D3 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00000 0.00000 3.13125 D5 -2.79978 0.00000 0.00000 0.00002 0.00002 -2.79976 D6 -0.71853 -0.00000 0.00000 0.00002 0.00002 -0.71852 D7 1.40387 -0.00000 0.00000 0.00001 0.00001 1.40388 D8 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00001 -0.00001 -0.99011 D11 1.09651 -0.00000 0.00000 -0.00001 -0.00001 1.09651 D12 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12426 D13 2.11075 -0.00000 0.00000 -0.00000 -0.00000 2.11075 D14 -2.08582 0.00000 0.00000 -0.00000 -0.00000 -2.08582 D15 -0.02340 -0.00000 0.00000 -0.00000 -0.00000 -0.02340 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11066 -0.00000 0.00000 -0.00000 -0.00000 -3.11066 D19 0.03582 -0.00000 0.00000 0.00000 0.00000 0.03582 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 -0.00000 0.00000 -0.00000 -0.00000 -3.12295 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00224 D23 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00001 0.00001 0.00340 D25 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24611 -0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00001 -0.00001 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00001 -0.00001 -0.90890 D41 -3.01060 -0.00000 0.00000 -0.00001 -0.00001 -3.01061 D42 -3.05642 -0.00000 0.00000 -0.00001 -0.00001 -3.05643 D43 1.14113 -0.00000 0.00000 -0.00001 -0.00001 1.14112 D44 -0.96059 -0.00000 0.00000 -0.00001 -0.00001 -0.96059 D45 -0.94714 0.00000 0.00000 -0.00001 -0.00001 -0.94714 D46 -3.03278 -0.00000 0.00000 -0.00001 -0.00001 -3.03279 D47 1.14869 0.00000 0.00000 -0.00001 -0.00001 1.14869 D48 -3.08334 -0.00000 0.00000 -0.00001 -0.00001 -3.08334 D49 0.06541 -0.00000 0.00000 -0.00001 -0.00001 0.06540 D50 1.14233 -0.00000 0.00000 -0.00001 -0.00001 1.14232 D51 -1.99211 -0.00000 0.00000 -0.00001 -0.00001 -1.99212 D52 -0.97507 0.00000 0.00000 -0.00001 -0.00001 -0.97507 D53 2.17368 0.00000 0.00000 -0.00001 -0.00001 2.17367 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94782 -0.00000 0.00000 -0.00001 -0.00001 1.94781 D64 -1.22015 -0.00000 0.00000 -0.00000 -0.00000 -1.22015 D65 -2.15827 -0.00000 0.00000 -0.00001 -0.00001 -2.15828 D66 0.95695 -0.00000 0.00000 -0.00000 -0.00000 0.95694 D67 -0.09074 -0.00000 0.00000 -0.00001 -0.00001 -0.09074 D68 3.02449 -0.00000 0.00000 -0.00000 -0.00000 3.02448 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13288 -0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D89 -3.02264 -0.00000 0.00000 -0.00005 -0.00005 -3.02269 D90 0.11991 -0.00000 0.00000 -0.00005 -0.00005 0.11986 D91 0.12565 -0.00000 0.00000 -0.00006 -0.00006 0.12560 D92 -3.01499 -0.00000 0.00000 -0.00006 -0.00006 -3.01504 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01526 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D104 -3.12728 -0.00000 0.00000 -0.00001 -0.00001 -3.12729 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13033 -0.00000 0.00000 0.00000 0.00000 3.13033 D112 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000034 0.000004 NO Predicted change in Energy=-2.757413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759743 2.566649 2 9 0 -3.543440 -1.055064 1.754634 3 9 0 -7.013414 -1.082228 -1.381410 4 8 0 -0.862335 0.244501 -1.287206 5 7 0 -2.099032 2.037820 0.691514 6 7 0 1.536905 -1.035416 0.247038 7 7 0 -1.809543 2.731381 -0.433473 8 7 0 -3.459855 3.749806 0.708031 9 7 0 8.612185 1.017395 -1.643669 10 6 0 -1.548995 -0.227375 -0.153784 11 6 0 -0.892895 -1.582428 0.254246 12 6 0 -1.400894 0.801071 0.990633 13 6 0 -3.031322 -0.457725 -0.478493 14 6 0 -0.803443 -2.536925 -0.940249 15 6 0 0.470513 -1.411111 0.874450 16 6 0 -3.957855 -0.859304 0.478588 17 6 0 -3.517301 -0.278490 -1.772410 18 6 0 2.641098 -0.991998 1.073303 19 6 0 -5.295856 -1.076217 0.211064 20 6 0 -4.853226 -0.484036 -2.093816 21 6 0 -3.086833 2.660085 1.352055 22 6 0 2.395861 -1.350542 2.367399 23 6 0 -5.720545 -0.879282 -1.091550 24 6 0 3.935185 -0.570502 0.506048 25 6 0 -2.652979 3.745248 -0.378231 26 6 0 5.119415 -0.637500 1.247416 27 6 0 3.985987 -0.089515 -0.805862 28 6 0 6.322533 -0.229733 0.699617 29 6 0 5.185223 0.319881 -1.363283 30 6 0 6.361208 0.252923 -0.611912 31 6 0 7.606811 0.675991 -1.183756 32 1 0 -1.543576 -2.021517 1.014993 33 1 0 -0.341159 1.025288 1.121070 34 1 0 -1.805804 0.414192 1.924129 35 1 0 -0.140020 -2.123251 -1.699017 36 1 0 -1.788604 -2.697607 -1.382236 37 1 0 -0.408838 -3.503364 -0.619171 38 1 0 -1.035532 1.201940 -1.363710 39 1 0 -2.814134 0.022748 -2.538468 40 1 0 -5.978573 -1.386750 0.991340 41 1 0 -5.223760 -0.343176 -3.101741 42 1 0 -3.491611 2.291150 2.283648 43 1 0 3.081595 -1.391258 3.199712 44 1 0 -2.680962 4.504550 -1.146491 45 1 0 5.108556 -1.019105 2.262039 46 1 0 3.068410 -0.041556 -1.378826 47 1 0 7.235998 -0.285838 1.280254 48 1 0 5.216796 0.693406 -2.380327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415975 0.000000 3 F 8.726755 4.677203 0.000000 4 O 4.629855 4.257932 6.293239 0.000000 5 N 5.098604 3.575259 6.179228 2.942915 0.000000 6 N 2.557509 5.299352 8.704136 3.122249 4.781462 7 N 5.972380 4.704400 6.520926 2.794751 1.352932 8 N 7.172550 4.918246 6.351543 4.797421 2.187009 9 N 9.349653 12.790730 15.768213 9.512674 11.010201 10 C 3.871282 2.881830 5.665485 1.406702 2.479552 11 C 2.836171 3.091061 6.355023 2.390539 3.840855 12 C 3.691008 2.935888 6.377600 2.405902 1.451351 13 C 5.018805 2.367685 4.130656 2.419017 2.909610 14 C 3.909411 4.118967 6.393317 2.803601 5.026878 15 C 1.748576 4.124719 7.823441 3.031549 4.304783 16 C 5.218944 1.355860 3.584094 3.730771 3.448751 17 C 6.256453 3.611619 3.608557 2.749143 3.667110 18 C 2.536731 6.222274 9.962096 4.401701 5.638652 19 C 6.514858 2.335384 2.342224 4.862635 4.488624 20 C 7.391054 4.105141 2.351971 4.136254 4.658692 21 C 5.970939 3.764691 6.074107 4.212972 1.341372 22 C 1.717605 5.978134 10.132128 5.149383 5.873131 23 C 7.476082 3.587680 1.340416 4.990328 4.980377 24 C 3.983940 7.597604 11.121878 5.186153 6.576437 25 C 7.105435 5.327761 6.582119 4.035824 2.089622 26 C 4.709789 8.687732 12.422321 6.556185 7.718313 27 C 4.970128 8.011286 11.059094 4.883594 6.617791 28 C 6.082374 9.956488 13.524234 7.469584 8.721504 29 C 6.287470 9.370242 12.278965 6.048506 7.761049 30 C 6.764314 10.267104 13.463108 7.255044 8.744167 31 C 8.194887 11.660137 14.726893 8.480762 9.978708 32 H 2.772959 2.341059 6.045175 3.301370 4.109914 33 H 3.318773 3.870901 7.431219 2.584772 2.073610 34 H 3.408546 2.281846 6.347051 3.351358 2.059489 35 H 4.370569 4.965077 6.959033 2.509497 5.183327 36 H 4.781775 3.951879 5.468829 3.085936 5.178907 37 H 3.809028 4.631938 7.075545 3.833852 5.939644 38 H 5.231689 4.594315 6.399438 0.975981 2.460421 39 H 6.470618 4.486010 4.493740 2.329024 3.873586 40 H 6.910521 2.573423 2.606448 5.833408 5.183476 41 H 8.348630 5.187932 2.590096 4.760245 5.460939 42 H 5.864591 3.388169 6.100444 4.883939 2.130338 43 H 2.453820 6.789135 11.090147 6.193765 6.699891 44 H 8.045457 6.330063 7.073713 4.634137 3.130760 45 H 4.441693 8.666937 12.657838 7.060126 7.985028 46 H 4.893061 7.386632 10.135392 3.942204 5.942438 47 H 6.784518 10.817256 14.517728 8.512115 9.637883 48 H 7.108819 9.843616 12.398739 6.192920 8.047670 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933865 2.250279 0.000000 9 N 7.605814 10.630839 12.598838 0.000000 10 C 3.215022 2.983344 4.495785 10.344988 0.000000 11 C 2.490623 4.463423 5.935312 10.035324 1.559847 12 C 3.543484 2.433345 3.607524 10.356066 1.545744 13 C 4.661418 3.415431 4.392585 11.794273 1.534859 14 C 3.023476 5.387402 7.021136 10.088709 2.551156 15 C 1.293053 4.906073 6.489264 8.861456 2.556738 16 C 5.502455 4.282536 4.641610 12.885336 2.569404 17 C 5.495098 3.710594 4.731074 12.199193 2.548880 18 C 1.379797 5.995175 7.735616 6.861011 4.432524 19 C 6.832977 5.202654 5.187329 14.186503 3.859096 20 C 6.827693 4.728600 5.264718 13.556336 3.840253 21 C 6.021357 2.196512 1.319623 12.187691 3.601378 22 C 2.309338 6.495568 7.940811 7.767785 4.814536 23 C 7.381515 5.363384 5.456892 14.468219 4.325069 24 C 2.456619 6.692311 8.566941 5.386747 5.534378 25 C 6.387553 1.319986 1.353158 11.659607 4.129272 26 C 3.740785 7.885760 9.651077 4.826644 6.826365 27 C 2.828663 6.456337 8.513097 4.829998 5.574965 28 C 4.874032 8.728272 10.560868 3.505542 7.917654 29 C 4.211910 7.456985 9.528489 3.508449 6.863823 30 C 5.066707 8.540244 10.508270 2.591493 7.938002 31 C 6.466827 9.667227 11.640374 1.157089 9.257737 32 H 3.324382 4.975825 6.088886 10.928996 2.141266 33 H 2.921909 2.735600 4.161715 9.370497 2.157147 34 H 4.010948 3.305702 3.916772 11.028488 2.189814 35 H 2.789729 5.287377 7.162959 9.298807 2.822641 36 H 4.059116 5.511306 6.980791 11.047443 2.769215 37 H 3.259908 6.392847 7.979890 10.142273 3.499807 38 H 3.770636 1.950287 4.081798 9.653543 1.941778 39 H 5.273546 3.574479 4.984744 11.504380 2.711061 40 H 7.560412 6.030747 5.727864 15.020434 4.719813 41 H 7.576286 5.313138 5.863295 13.978931 4.712511 42 H 6.363944 3.225818 2.147384 12.788594 4.007218 43 H 3.351265 7.356590 8.685021 7.736109 5.834631 44 H 7.100954 2.100451 2.148386 11.829734 4.965675 45 H 4.100877 8.318174 9.928501 5.628260 7.126431 46 H 2.444729 5.690104 7.832474 5.650218 4.780761 47 H 5.840297 9.688254 11.446185 3.484485 8.901459 48 H 4.840813 7.570536 9.703804 3.489456 7.182009 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524823 2.530058 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899898 3.873273 2.486675 0.000000 16 C 3.157089 3.091453 1.391306 3.844194 4.480138 17 C 3.563017 3.644041 1.393744 3.627402 4.918471 18 C 3.675400 4.422627 5.905071 4.278557 2.219603 19 C 4.432175 4.393480 2.446658 4.862198 5.814056 20 C 4.733295 4.804573 2.435015 4.684636 6.165409 21 C 4.900761 2.535537 3.615899 6.121882 5.427472 22 C 3.916006 4.576055 6.192782 4.752219 2.437116 23 C 5.060808 5.081186 2.790245 5.191201 6.517453 24 C 4.939408 5.530802 7.036637 5.330402 3.584173 25 C 5.646419 3.479897 4.221159 6.572849 6.157389 26 C 6.166616 6.682055 8.333403 6.593477 4.727565 27 C 5.211153 5.747959 7.034585 5.380197 4.114441 28 C 7.354627 7.797344 9.430510 7.667583 5.972634 29 C 6.571050 7.010664 8.300551 6.648640 5.498389 30 C 7.532647 7.944737 9.420321 7.695667 6.299093 31 C 8.911415 9.267274 10.721594 9.006358 7.714853 32 H 1.093124 2.826297 2.624754 2.153233 2.109242 33 H 2.802852 1.091021 3.463367 4.141510 2.579859 34 H 2.758333 1.088597 2.834560 4.233023 3.100835 35 H 2.162070 4.168414 3.552926 1.089488 2.739092 36 H 2.173475 4.245182 2.716279 1.091656 3.442574 37 H 2.164986 4.701468 4.021583 1.092157 2.716926 38 H 3.223481 2.416012 2.742494 3.769920 3.755737 39 H 3.750600 3.880411 2.126387 3.626170 4.949027 40 H 5.142540 5.073629 3.421957 5.642332 6.450191 41 H 5.617365 5.715867 3.420722 5.387374 7.026758 42 H 5.086884 2.874599 3.923978 6.397661 5.602766 43 H 4.950645 5.457018 7.195028 5.791834 3.496425 44 H 6.496964 4.463365 5.019278 7.290404 7.000788 45 H 6.353423 6.877678 8.607165 6.892761 4.857007 46 H 4.553367 5.128258 6.179848 4.627144 3.701622 47 H 8.295345 8.709831 10.418282 8.638903 6.870423 48 H 7.031978 7.427569 8.542454 6.982273 6.127787 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821514 0.000000 19 C 1.381618 2.780971 7.984096 0.000000 20 C 2.749505 1.389334 8.151905 2.420552 0.000000 21 C 3.729306 4.310778 6.798868 4.487940 4.987953 22 C 6.646701 7.297452 1.365057 7.992969 8.555849 23 C 2.360679 2.383025 8.638076 1.384177 1.383112 24 C 7.898369 7.798473 1.474482 9.249588 9.165312 25 C 4.861969 4.345257 7.250910 5.529792 5.066672 26 C 9.112471 9.156479 2.509590 10.475895 10.518601 27 C 8.083750 7.567645 2.480819 9.389374 8.941262 28 C 10.302018 10.145719 3.778049 11.659425 11.522393 29 C 9.401002 8.732660 3.759062 10.690214 10.097050 30 C 10.435962 9.960627 4.269543 11.761422 11.335903 31 C 11.783973 11.180492 5.703929 13.095594 12.546968 32 H 2.732620 3.834495 4.309850 3.952151 4.793989 33 H 4.128554 4.489982 3.600775 5.458339 5.742152 34 H 2.888374 4.132001 4.740909 4.163698 5.122254 35 H 4.573334 3.848968 4.086576 5.597083 5.005717 36 H 3.398187 2.998792 5.344252 4.179512 3.846837 37 H 4.559786 4.625183 4.298085 5.519355 5.571670 38 H 4.022779 2.918541 4.926459 5.081365 4.236786 39 H 3.344957 1.082604 6.620736 3.863494 2.147660 40 H 2.150446 3.863214 8.629095 1.082296 3.405802 41 H 3.832449 2.164096 8.927931 3.393704 1.083075 42 H 3.660735 4.801595 7.060744 4.346271 5.358903 43 H 7.565801 8.337006 2.207955 8.900166 9.581538 44 H 5.748240 4.895785 7.966420 6.310752 5.522875 45 H 9.241539 9.551476 2.739011 10.604789 10.885627 46 H 7.313487 6.601714 2.664371 8.576667 7.966136 47 H 11.237165 11.178204 4.653450 12.602192 12.552808 48 H 9.734398 8.809006 4.626269 10.970994 10.142672 21 22 23 24 25 21 C 0.000000 22 C 6.868478 0.000000 23 C 5.043289 8.835296 0.000000 24 C 7.775677 2.538229 9.791873 0.000000 25 C 2.087989 7.680908 5.595093 7.925374 0.000000 26 C 8.844633 3.029941 11.092067 1.398755 9.069803 27 C 7.889340 3.766733 9.742798 1.398227 7.678811 28 C 9.864729 4.410948 12.192863 2.419302 9.875325 29 C 9.015349 4.948620 10.974862 2.418632 8.610510 30 C 9.945706 5.212617 12.144163 2.795256 9.669876 31 C 11.167855 6.623559 13.418114 4.229660 10.739297 32 H 4.940916 4.218812 4.815526 5.690456 6.035514 33 H 3.203848 3.832648 6.120528 4.605639 3.871769 34 H 2.648082 4.578730 5.108091 5.994959 4.136968 35 H 6.393203 4.854226 5.749672 4.886781 6.519104 36 H 6.153585 5.777897 4.341770 6.391553 6.577656 37 H 7.003249 4.628237 5.943331 5.360814 7.591877 38 H 3.702621 5.675456 5.133702 5.598712 3.171075 39 H 4.708087 7.286804 3.369637 7.427942 4.306925 40 H 4.986898 8.486814 2.159290 9.959135 6.266795 41 H 5.781205 9.433182 2.138943 9.846527 5.544514 42 H 1.080659 6.923241 5.139236 8.155134 3.146952 43 H 7.607675 1.079181 9.805851 2.942462 8.489447 44 H 3.132014 8.509034 6.182858 8.500614 1.080530 45 H 9.029336 2.734898 11.337351 2.159062 9.482168 46 H 7.255590 4.024919 8.833461 2.140989 6.933640 47 H 10.735197 5.073697 13.185205 3.402323 10.807039 48 H 9.313901 5.888659 11.124734 3.401640 8.674991 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781484 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454207 1.434405 32 H 6.809184 6.133858 8.073761 7.510997 8.384838 33 H 5.709527 4.866214 6.793930 6.100041 6.965737 34 H 7.037234 6.422727 8.245237 7.725959 8.553222 35 H 6.208911 4.685909 7.148667 5.868545 7.006709 36 H 7.673320 6.362410 8.730123 7.598675 8.701636 37 H 6.500685 5.568097 7.600474 6.816481 7.742304 38 H 6.934327 5.214855 7.774839 6.282979 7.495172 39 H 8.815330 7.018275 9.696784 8.090678 9.378247 40 H 11.126199 10.208096 12.358843 11.536342 12.551062 41 H 11.224218 9.494991 12.156483 10.573969 11.864488 42 H 9.154263 8.433689 10.255799 9.616312 10.469798 43 H 2.921015 4.307794 4.254797 5.307935 5.290338 44 H 9.644550 8.103683 10.338495 8.912650 10.006146 45 H 1.084067 3.396515 2.130261 3.865453 3.383310 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282780 3.277207 0.000000 34 H 9.915887 2.613039 1.778631 0.000000 35 H 8.253159 3.057151 4.231624 4.726589 0.000000 36 H 9.984707 2.502767 4.713978 4.540445 1.774279 37 H 9.057394 2.480724 4.851980 4.875155 1.772862 38 H 8.660202 4.038194 2.586018 3.467528 3.459952 39 H 10.528916 4.291902 4.529118 4.591811 3.529996 40 H 13.912175 4.480255 6.133124 4.639557 6.470638 41 H 13.013106 5.771316 6.598835 6.124982 5.566033 42 H 11.739105 4.899329 3.588780 2.548366 6.825080 43 H 6.630678 5.153875 4.677146 5.364087 5.908651 44 H 10.977137 6.968157 4.766736 5.188992 7.119650 45 H 4.581280 6.841843 5.931336 7.069434 6.667582 46 H 4.598914 5.560668 4.360366 5.905521 3.837968 47 H 2.670948 8.953428 7.691404 9.091689 8.164422 48 H 2.672875 8.037514 6.577293 8.241554 6.090420 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804890 0.000000 39 H 3.128724 4.680023 2.435975 0.000000 40 H 4.990796 6.172176 6.056503 4.945695 0.000000 41 H 4.505591 6.271637 4.790552 2.501495 4.290933 42 H 6.420797 7.176784 4.530112 5.371910 4.624067 43 H 6.813195 5.588199 6.670849 8.347798 9.325426 44 H 7.261057 8.340701 3.696195 4.694879 7.081806 45 H 7.979281 6.701832 7.471875 9.321982 11.165764 46 H 5.535811 4.965122 4.288222 5.996101 9.448552 47 H 9.713338 8.509042 8.810349 10.755604 13.263498 48 H 7.846705 7.236180 6.354819 8.060436 11.875667 41 42 43 44 45 41 H 0.000000 42 H 6.240387 0.000000 43 H 10.477868 7.589884 0.000000 44 H 5.812854 4.161988 9.319715 0.000000 45 H 11.661209 9.215266 2.264134 10.139301 0.000000 46 H 8.474638 7.866963 4.773351 7.333235 4.286456 47 H 13.207981 11.078324 4.708008 11.277544 2.455116 48 H 10.516660 10.007087 6.327855 8.855606 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481680 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748971 0.0629331 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989051919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1619 967. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000000971 -0.000000422 2 9 0.000000132 -0.000000866 -0.000000131 3 9 0.000000442 0.000000259 0.000000066 4 8 -0.000000098 0.000000410 0.000000585 5 7 0.000000481 -0.000000506 0.000000729 6 7 0.000000106 0.000000103 -0.000000718 7 7 -0.000000850 -0.000000371 0.000000937 8 7 -0.000000817 -0.000000978 0.000001274 9 7 0.000000157 0.000001068 -0.000000086 10 6 0.000000067 0.000000246 -0.000000602 11 6 0.000000111 -0.000000407 -0.000000542 12 6 -0.000000105 -0.000000299 0.000000743 13 6 0.000000214 0.000000073 0.000000324 14 6 0.000000095 0.000000423 -0.000000819 15 6 -0.000000107 -0.000000409 -0.000000593 16 6 -0.000000331 -0.000000419 -0.000000385 17 6 -0.000000107 0.000000472 0.000000079 18 6 0.000000193 -0.000000384 -0.000000485 19 6 0.000000560 -0.000000303 0.000000139 20 6 0.000000109 0.000000594 0.000000114 21 6 -0.000000145 -0.000000130 0.000001662 22 6 0.000000054 -0.000000743 -0.000000672 23 6 -0.000000799 0.000000050 -0.000000421 24 6 -0.000000025 -0.000000019 -0.000000381 25 6 0.000000619 0.000000836 0.000001942 26 6 -0.000000116 -0.000000347 -0.000000273 27 6 0.000000034 0.000000443 -0.000000034 28 6 0.000000416 0.000000034 -0.000000316 29 6 -0.000000271 0.000000866 -0.000000274 30 6 -0.000000029 0.000000471 -0.000000110 31 6 -0.000000351 0.000000802 0.000000140 32 1 0.000000066 -0.000000406 -0.000000789 33 1 0.000000001 -0.000000502 0.000000428 34 1 0.000000187 -0.000000787 0.000000226 35 1 0.000000021 0.000000614 -0.000000797 36 1 0.000000069 0.000000454 -0.000000918 37 1 0.000000147 0.000000237 -0.000001282 38 1 -0.000000266 0.000000336 0.000000575 39 1 -0.000000163 0.000000849 0.000000114 40 1 -0.000000001 -0.000000658 -0.000000314 41 1 -0.000000139 0.000000936 0.000000132 42 1 0.000000147 -0.000001263 0.000001020 43 1 0.000000154 -0.000001131 -0.000000607 44 1 -0.000000233 0.000000257 0.000001832 45 1 0.000000144 -0.000000629 -0.000000704 46 1 -0.000000097 0.000000709 -0.000000051 47 1 0.000000041 -0.000000189 -0.000000488 48 1 -0.000000096 0.000001176 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000118 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 74 76 119 160 DE= 7.00D-11 DEPred=-2.76D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00320 0.00331 0.00483 0.00636 Eigenvalues --- 0.00911 0.01051 0.01221 0.01578 0.01745 Eigenvalues --- 0.01860 0.01996 0.02047 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02383 0.02432 0.02542 Eigenvalues --- 0.02658 0.02969 0.03230 0.03976 0.04975 Eigenvalues --- 0.05164 0.05231 0.05494 0.05608 0.05690 Eigenvalues --- 0.05856 0.06131 0.06611 0.06725 0.07501 Eigenvalues --- 0.08380 0.08661 0.09430 0.09536 0.12648 Eigenvalues --- 0.14228 0.15447 0.15874 0.15987 0.16002 Eigenvalues --- 0.16003 0.16006 0.16025 0.16027 0.16040 Eigenvalues --- 0.16089 0.16168 0.16260 0.16903 0.17595 Eigenvalues --- 0.18306 0.19718 0.21887 0.22060 0.22236 Eigenvalues --- 0.22887 0.23137 0.23580 0.24150 0.24253 Eigenvalues --- 0.24506 0.24894 0.24996 0.25178 0.25520 Eigenvalues --- 0.25748 0.26005 0.26424 0.27588 0.27662 Eigenvalues --- 0.28880 0.29154 0.29603 0.30931 0.32306 Eigenvalues --- 0.32891 0.32969 0.34528 0.34664 0.34733 Eigenvalues --- 0.34786 0.34914 0.35112 0.35288 0.35472 Eigenvalues --- 0.35537 0.35608 0.35629 0.35674 0.35737 Eigenvalues --- 0.35882 0.35913 0.36049 0.36152 0.36780 Eigenvalues --- 0.37961 0.40952 0.42550 0.43024 0.43214 Eigenvalues --- 0.43577 0.44691 0.45779 0.46535 0.46936 Eigenvalues --- 0.47319 0.47660 0.48055 0.48170 0.48878 Eigenvalues --- 0.49717 0.49983 0.51412 0.52408 0.52678 Eigenvalues --- 0.53869 0.54748 0.56742 0.58729 0.62635 Eigenvalues --- 0.64714 0.68082 1.30897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.05323943D-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: 0.44969 0.55031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95904 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90836 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 -0.00000 0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12439 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 -0.00000 0.00000 0.00000 1.92935 A55 2.14358 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 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D115 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.985834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759742 2.566654 2 9 0 -3.543446 -1.055041 1.754638 3 9 0 -7.013407 -1.082242 -1.381418 4 8 0 -0.862332 0.244501 -1.287204 5 7 0 -2.099033 2.037826 0.691510 6 7 0 1.536904 -1.035412 0.247042 7 7 0 -1.809551 2.731382 -0.433481 8 7 0 -3.459865 3.749805 0.708024 9 7 0 8.612184 1.017395 -1.643671 10 6 0 -1.548993 -0.227370 -0.153783 11 6 0 -0.892896 -1.582423 0.254254 12 6 0 -1.400892 0.801078 0.990632 13 6 0 -3.031320 -0.457723 -0.478492 14 6 0 -0.803444 -2.536926 -0.940237 15 6 0 0.470513 -1.411106 0.874456 16 6 0 -3.957856 -0.859293 0.478589 17 6 0 -3.517294 -0.278501 -1.772413 18 6 0 2.641099 -0.991998 1.073305 19 6 0 -5.295856 -1.076212 0.211062 20 6 0 -4.853218 -0.484053 -2.093822 21 6 0 -3.086835 2.660089 1.352052 22 6 0 2.395865 -1.350544 2.367401 23 6 0 -5.720540 -0.879290 -1.091555 24 6 0 3.935185 -0.570503 0.506049 25 6 0 -2.652989 3.745248 -0.378239 26 6 0 5.119423 -0.637536 1.247403 27 6 0 3.985980 -0.089480 -0.805848 28 6 0 6.322540 -0.229769 0.699603 29 6 0 5.185215 0.319917 -1.363270 30 6 0 6.361207 0.252924 -0.611913 31 6 0 7.606809 0.675992 -1.183757 32 1 0 -1.543578 -2.021508 1.015002 33 1 0 -0.341156 1.025298 1.121064 34 1 0 -1.805797 0.414203 1.924131 35 1 0 -0.140022 -2.123256 -1.699007 36 1 0 -1.788606 -2.697610 -1.382222 37 1 0 -0.408839 -3.503363 -0.619154 38 1 0 -1.035537 1.201938 -1.363715 39 1 0 -2.814126 0.022729 -2.538472 40 1 0 -5.978576 -1.386738 0.991338 41 1 0 -5.223748 -0.343203 -3.101751 42 1 0 -3.491608 2.291153 2.283647 43 1 0 3.081599 -1.391261 3.199713 44 1 0 -2.680978 4.504546 -1.146501 45 1 0 5.108569 -1.019171 2.262015 46 1 0 3.068397 -0.041495 -1.378802 47 1 0 7.236011 -0.285902 1.280229 48 1 0 5.216782 0.693470 -2.380304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415987 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629858 4.257932 6.293239 0.000000 5 N 5.098613 3.575247 6.179233 2.942916 0.000000 6 N 2.557510 5.299357 8.704131 3.122246 4.781462 7 N 5.972392 4.704387 6.520922 2.794753 1.352932 8 N 7.172559 4.918225 6.351543 4.797423 2.187009 9 N 9.349653 12.790732 15.768207 9.512670 11.010201 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091067 6.355019 2.390539 3.840854 12 C 3.691016 2.935885 6.377605 2.405901 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909609 14 C 3.909407 4.118973 6.393308 2.803603 5.026878 15 C 1.748576 4.124726 7.823438 3.031548 4.304784 16 C 5.218952 1.355860 3.584093 3.730771 3.448747 17 C 6.256454 3.611619 3.608557 2.749142 3.667118 18 C 2.536731 6.222281 9.962093 4.401700 5.638657 19 C 6.514864 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105141 2.351971 4.136254 4.658700 21 C 5.970947 3.764673 6.074115 4.212974 1.341372 22 C 1.717605 5.978144 10.132129 5.149384 5.873140 23 C 7.476085 3.587680 1.340416 4.990328 4.980382 24 C 3.983940 7.597609 11.121874 5.186151 6.576440 25 C 7.105446 5.327744 6.582118 4.035827 2.089622 26 C 4.709789 8.687743 12.422320 6.556188 7.718334 27 C 4.970127 8.011283 11.059086 4.883583 6.617772 28 C 6.082374 9.956497 13.524232 7.469586 8.721522 29 C 6.287469 9.370239 12.278956 6.048496 7.761031 30 C 6.764313 10.267107 13.463102 7.255040 8.744167 31 C 8.194886 11.660138 14.726887 8.480757 9.978708 32 H 2.772961 2.341066 6.045170 3.301370 4.109910 33 H 3.318785 3.870902 7.431223 2.584767 2.073611 34 H 3.408550 2.281847 6.347063 3.351358 2.059488 35 H 4.370566 4.965082 6.959023 2.509500 5.183329 36 H 4.781772 3.951884 5.468817 3.085941 5.178908 37 H 3.809020 4.631946 7.075535 3.833853 5.939644 38 H 5.231699 4.594310 6.399431 0.975981 2.460423 39 H 6.470618 4.486010 4.493740 2.329024 3.873597 40 H 6.910529 2.573424 2.606447 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460950 42 H 5.864593 3.388149 6.100456 4.883938 2.130337 43 H 2.453820 6.789146 11.090149 6.193766 6.699901 44 H 8.045469 6.330045 7.073707 4.634140 3.130760 45 H 4.441693 8.666953 12.657839 7.060133 7.985064 46 H 4.893059 7.386622 10.135381 3.942184 5.942399 47 H 6.784519 10.817269 14.517728 8.512120 9.637912 48 H 7.108818 9.843609 12.398728 6.192905 8.047639 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933866 2.250279 0.000000 9 N 7.605813 10.630845 12.598845 0.000000 10 C 3.215020 2.983343 4.495783 10.344986 0.000000 11 C 2.490623 4.463423 5.935309 10.035323 1.559848 12 C 3.543482 2.433346 3.607524 10.356062 1.545744 13 C 4.661416 3.415426 4.392580 11.794270 1.534859 14 C 3.023476 5.387404 7.021134 10.088710 2.551157 15 C 1.293053 4.906078 6.489266 8.861456 2.556738 16 C 5.502456 4.282526 4.641597 12.885334 2.569405 17 C 5.495092 3.710596 4.731080 12.199187 2.548880 18 C 1.379798 5.995185 7.735625 6.861011 4.432524 19 C 6.832976 5.202646 5.187318 14.186500 3.859096 20 C 6.827687 4.728601 5.264725 13.556328 3.840253 21 C 6.021356 2.196512 1.319623 12.187692 3.601377 22 C 2.309339 6.495582 7.940823 7.767784 4.814539 23 C 7.381512 5.363381 5.456891 14.468214 4.325069 24 C 2.456619 6.692321 8.566950 5.386746 5.534377 25 C 6.387557 1.319986 1.353158 11.659615 4.129272 26 C 3.740784 7.885788 9.651107 4.826643 6.826370 27 C 2.828664 6.456323 8.513080 4.829998 5.574956 28 C 4.874031 8.728299 10.560896 3.505542 7.917658 29 C 4.211911 7.456972 9.528473 3.508449 6.863814 30 C 5.066707 8.540251 10.508276 2.591493 7.937999 31 C 6.466826 9.667233 11.640380 1.157089 9.257734 32 H 3.324382 4.975822 6.088878 10.928997 2.141265 33 H 2.921908 2.735602 4.161717 9.370492 2.157146 34 H 4.010943 3.305702 3.916771 11.028481 2.189815 35 H 2.789730 5.287381 7.162961 9.298809 2.822641 36 H 4.059116 5.511307 6.980788 11.047445 2.769217 37 H 3.259907 6.392849 7.979888 10.142275 3.499807 38 H 3.770640 1.950290 4.081800 9.653546 1.941776 39 H 5.273539 3.574487 4.984757 11.504372 2.711061 40 H 7.560413 6.030737 5.727848 15.020433 4.719814 41 H 7.576278 5.313142 5.863308 13.978921 4.712511 42 H 6.363939 3.225817 2.147385 12.788591 4.007215 43 H 3.351265 7.356605 8.685035 7.736108 5.834634 44 H 7.100959 2.100451 2.148387 11.829746 4.965674 45 H 4.100874 8.318217 9.928549 5.628260 7.126441 46 H 2.444731 5.690067 7.832433 5.650219 4.780744 47 H 5.840296 9.688291 11.446227 3.484483 8.901466 48 H 4.840815 7.570506 9.703771 3.489457 7.181996 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480140 17 C 3.563012 3.644046 1.393744 3.627393 4.918467 18 C 3.675400 4.422629 5.905071 4.278555 2.219603 19 C 4.432174 4.393483 2.446658 4.862194 5.814056 20 C 4.733289 4.804579 2.435015 4.684625 6.165405 21 C 4.900758 2.535537 3.615898 6.121881 5.427472 22 C 3.916006 4.576061 6.192784 4.752215 2.437116 23 C 5.060805 5.081192 2.790246 5.191193 6.517451 24 C 4.939408 5.530802 7.036635 5.330401 3.584173 25 C 5.646419 3.479898 4.221155 6.572851 6.157394 26 C 6.166614 6.682069 8.333406 6.593467 4.727564 27 C 5.211154 5.747941 7.034577 5.380208 4.114442 28 C 7.354626 7.797355 9.430512 7.667575 5.972634 29 C 6.571051 7.010647 8.300543 6.648650 5.498389 30 C 7.532646 7.944734 9.420318 7.695667 6.299093 31 C 8.911414 9.267270 10.721591 9.006359 7.714853 32 H 1.093124 2.826295 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834565 4.233022 3.100832 35 H 2.162071 4.168415 3.552924 1.089489 2.739092 36 H 2.173475 4.245183 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223482 2.416014 2.742488 3.769921 3.755742 39 H 3.750594 3.880416 2.126387 3.626159 4.949022 40 H 5.142541 5.073631 3.421957 5.642331 6.450194 41 H 5.617358 5.715873 3.420722 5.387360 7.026752 42 H 5.086878 2.874596 3.923977 6.397655 5.602762 43 H 4.950645 5.457025 7.195031 5.791830 3.496424 44 H 6.496964 4.463366 5.019271 7.290405 7.000793 45 H 6.353419 6.877703 8.607171 6.892742 4.857005 46 H 4.553369 5.128225 6.179834 4.627167 3.701623 47 H 8.295343 8.709849 10.418287 8.638890 6.870422 48 H 7.031981 7.427543 8.542443 6.982291 6.127788 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821510 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729298 4.310788 6.798872 4.487936 4.987965 22 C 6.646706 7.297451 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638075 1.384177 1.383112 24 C 7.898370 7.798468 1.474481 9.249588 9.165306 25 C 4.861957 4.345262 7.250920 5.529782 5.066678 26 C 9.112477 9.156477 2.509590 10.475899 10.518598 27 C 8.083745 7.567635 2.480818 9.389368 8.941253 28 C 10.302023 10.145717 3.778049 11.659428 11.522389 29 C 9.400996 8.732650 3.759062 10.690208 10.097040 30 C 10.435961 9.960621 4.269543 11.761420 11.335896 31 C 11.783971 11.180485 5.703928 13.095591 12.546960 32 H 2.732621 3.834489 4.309851 3.952150 4.793983 33 H 4.128556 4.489984 3.600779 5.458342 5.742155 34 H 2.888380 4.132009 4.740907 4.163706 5.122264 35 H 4.573334 3.848958 4.086574 5.597079 5.005706 36 H 3.398187 2.998783 5.344250 4.179508 3.846824 37 H 4.559788 4.625174 4.298080 5.519352 5.571659 38 H 4.022773 2.918536 4.926467 5.081358 4.236781 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927925 3.393704 1.083075 42 H 3.660728 4.801604 7.060744 4.346270 5.358916 43 H 7.565807 8.337006 2.207955 8.900171 9.581538 44 H 5.748227 4.895787 7.966432 6.310738 5.522877 45 H 9.241549 9.551477 2.739010 10.604797 10.885627 46 H 7.313476 6.601699 2.664370 8.576656 7.966122 47 H 11.237173 11.178204 4.653451 12.602197 12.552806 48 H 9.734389 8.808993 4.626269 10.970985 10.142660 21 22 23 24 25 21 C 0.000000 22 C 6.868486 0.000000 23 C 5.043295 8.835298 0.000000 24 C 7.775681 2.538228 9.791870 0.000000 25 C 2.087989 7.680922 5.595091 7.925384 0.000000 26 C 8.844656 3.029942 11.092068 1.398755 9.069834 27 C 7.889320 3.766731 9.742791 1.398227 7.678796 28 C 9.864750 4.410948 12.192863 2.419303 9.875354 29 C 9.015331 4.948619 10.974855 2.418632 8.610495 30 C 9.945708 5.212616 12.144159 2.795256 9.669884 31 C 11.167856 6.623558 13.418109 4.229660 10.739304 32 H 4.940910 4.218813 4.815522 5.690457 6.035510 33 H 3.203849 3.832658 6.120532 4.605640 3.871771 34 H 2.648081 4.578732 5.108102 5.994955 4.136968 35 H 6.393204 4.854223 5.749664 4.886781 6.519108 36 H 6.153584 5.777894 4.341760 6.391552 6.577656 37 H 7.003246 4.628229 5.943323 5.360811 7.591878 38 H 3.702623 5.675466 5.133696 5.598719 3.171079 39 H 4.708101 7.286801 3.369637 7.427936 4.306938 40 H 4.986892 8.486820 2.159289 9.959137 6.266781 41 H 5.781222 9.433179 2.138943 9.846520 5.544525 42 H 1.080659 6.923244 5.139245 8.155132 3.146952 43 H 7.607685 1.079181 9.805853 2.942461 8.489462 44 H 3.132014 8.509050 6.182852 8.500627 1.080530 45 H 9.029376 2.734900 11.337354 2.159062 9.482215 46 H 7.255549 4.024916 8.833450 2.140989 6.933600 47 H 10.735230 5.073699 13.185207 3.402323 10.807081 48 H 9.313868 5.888657 11.124724 3.401640 8.674959 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809183 6.133861 8.073761 7.510999 8.384839 33 H 5.709544 4.866192 6.793943 6.100021 6.965733 34 H 7.037243 6.422708 8.245243 7.725940 8.553215 35 H 6.208901 4.685923 7.148659 5.868557 7.006710 36 H 7.673310 6.362421 8.730116 7.598685 8.701637 37 H 6.500668 5.568114 7.600461 6.816497 7.742304 38 H 6.934345 5.214846 7.774855 6.282971 7.495176 39 H 8.815327 7.018263 9.696780 8.090666 9.378239 40 H 11.126206 10.208092 12.358849 11.536338 12.551062 41 H 11.224213 9.494980 12.156477 10.573957 11.864479 42 H 9.154281 8.433666 10.255815 9.616290 10.469795 43 H 2.921017 4.307791 4.254798 5.307932 5.290337 44 H 9.644586 8.103669 10.338528 8.912637 10.006157 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282776 3.277208 0.000000 34 H 9.915880 2.613037 1.778631 0.000000 35 H 8.253161 3.057151 4.231625 4.726589 0.000000 36 H 9.984708 2.502766 4.713979 4.540446 1.774279 37 H 9.057395 2.480725 4.851980 4.875153 1.772862 38 H 8.660206 4.038193 2.586019 3.467529 3.459954 39 H 10.528908 4.291896 4.529120 4.591819 3.529984 40 H 13.912174 4.480256 6.133127 4.639566 6.470636 41 H 13.013096 5.771309 6.598838 6.124993 5.566018 42 H 11.739102 4.899318 3.588779 2.548362 6.825076 43 H 6.630677 5.153876 4.677156 5.364089 5.908647 44 H 10.977148 6.968153 4.766738 5.188991 7.119655 45 H 4.581280 6.841841 5.931368 7.069454 6.667563 46 H 4.598915 5.560671 4.360324 5.905489 3.837996 47 H 2.670947 8.953427 7.691426 9.091702 8.164409 48 H 2.672875 8.037517 6.577261 8.241528 6.090440 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804891 0.000000 39 H 3.128714 4.680012 2.435973 0.000000 40 H 4.990794 6.172176 6.056496 4.945695 0.000000 41 H 4.505576 6.271622 4.790547 2.501494 4.290932 42 H 6.420792 7.176777 4.530113 5.371923 4.624062 43 H 6.813191 5.588191 6.670860 8.347797 9.325434 44 H 7.261057 8.340702 3.696198 4.694890 7.081789 45 H 7.979263 6.701801 7.471900 9.321981 11.165774 46 H 5.535832 4.965155 4.288197 5.996085 9.448543 47 H 9.713325 8.509021 8.810370 10.755602 13.263506 48 H 7.846722 7.236206 6.354801 8.060422 11.875659 41 42 43 44 45 41 H 0.000000 42 H 6.240404 0.000000 43 H 10.477865 7.589888 0.000000 44 H 5.812861 4.161989 9.319733 0.000000 45 H 11.661205 9.215300 2.264141 10.139353 0.000000 46 H 8.474624 7.866921 4.773347 7.333196 4.286455 47 H 13.207976 11.078351 4.708012 11.277591 2.455117 48 H 10.516647 10.007052 6.327851 8.855573 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988500798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 366 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000000940 -0.000000676 2 9 0.000000109 -0.000000834 -0.000000329 3 9 -0.000000014 0.000000209 -0.000000070 4 8 -0.000000068 0.000000406 0.000000234 5 7 0.000000013 -0.000000355 0.000000869 6 7 -0.000000150 -0.000000111 -0.000000335 7 7 -0.000000299 -0.000000010 0.000001219 8 7 -0.000000188 -0.000000455 0.000001602 9 7 -0.000000225 0.000000998 0.000000099 10 6 -0.000000009 -0.000000009 0.000000076 11 6 0.000000183 -0.000000174 -0.000000514 12 6 -0.000000021 -0.000000402 0.000000440 13 6 0.000000044 0.000000047 0.000000020 14 6 0.000000091 0.000000335 -0.000000899 15 6 0.000000267 -0.000000283 -0.000000665 16 6 0.000000035 -0.000000426 0.000000049 17 6 -0.000000093 0.000000529 0.000000053 18 6 0.000000037 -0.000000271 -0.000000639 19 6 0.000000070 -0.000000323 -0.000000210 20 6 -0.000000125 0.000000565 0.000000086 21 6 -0.000000039 -0.000000701 0.000001250 22 6 0.000000185 -0.000000813 -0.000000516 23 6 0.000000030 0.000000143 -0.000000027 24 6 0.000000122 -0.000000038 -0.000000278 25 6 -0.000000077 0.000000107 0.000001584 26 6 0.000000048 -0.000000256 -0.000000440 27 6 -0.000000095 0.000000477 -0.000000141 28 6 0.000000008 -0.000000001 -0.000000254 29 6 -0.000000116 0.000000773 -0.000000146 30 6 -0.000000094 0.000000498 -0.000000095 31 6 0.000000193 0.000000903 -0.000000169 32 1 0.000000100 -0.000000462 -0.000000695 33 1 -0.000000024 -0.000000469 0.000000437 34 1 0.000000084 -0.000000826 0.000000236 35 1 0.000000013 0.000000637 -0.000000773 36 1 0.000000037 0.000000438 -0.000000945 37 1 0.000000133 0.000000224 -0.000001312 38 1 -0.000000147 0.000000530 0.000000538 39 1 -0.000000114 0.000000867 0.000000143 40 1 0.000000111 -0.000000667 -0.000000258 41 1 -0.000000122 0.000000965 0.000000134 42 1 -0.000000005 -0.000001083 0.000001087 43 1 0.000000233 -0.000001097 -0.000000594 44 1 -0.000000265 0.000000321 0.000001897 45 1 0.000000133 -0.000000619 -0.000000598 46 1 -0.000000090 0.000000643 -0.000000126 47 1 0.000000088 -0.000000133 -0.000000398 48 1 -0.000000119 0.000001146 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000043 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 74 76 119 161 DE= -1.23D-11 DEPred=-3.99D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00278 0.00307 0.00331 0.00448 0.00620 Eigenvalues --- 0.00856 0.01036 0.01220 0.01578 0.01711 Eigenvalues --- 0.01859 0.02000 0.02048 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02237 0.02239 0.02266 0.02273 0.02304 Eigenvalues --- 0.02308 0.02317 0.02374 0.02402 0.02542 Eigenvalues --- 0.02634 0.02968 0.03199 0.03975 0.04972 Eigenvalues --- 0.05128 0.05221 0.05494 0.05607 0.05691 Eigenvalues --- 0.05857 0.06132 0.06606 0.06780 0.07490 Eigenvalues --- 0.08337 0.08667 0.09428 0.09627 0.12662 Eigenvalues --- 0.14229 0.15463 0.15831 0.15987 0.16002 Eigenvalues --- 0.16003 0.16006 0.16025 0.16027 0.16040 Eigenvalues --- 0.16080 0.16172 0.16239 0.16898 0.17606 Eigenvalues --- 0.18267 0.19709 0.21889 0.22092 0.22238 Eigenvalues --- 0.22885 0.23143 0.23597 0.24142 0.24277 Eigenvalues --- 0.24487 0.24892 0.24995 0.25203 0.25538 Eigenvalues --- 0.25739 0.26002 0.26419 0.27583 0.27626 Eigenvalues --- 0.28881 0.29176 0.29613 0.30912 0.32325 Eigenvalues --- 0.32872 0.32984 0.34528 0.34663 0.34727 Eigenvalues --- 0.34787 0.34919 0.35116 0.35312 0.35474 Eigenvalues --- 0.35538 0.35607 0.35635 0.35680 0.35736 Eigenvalues --- 0.35884 0.35914 0.36048 0.36167 0.36808 Eigenvalues --- 0.38040 0.40909 0.42541 0.43027 0.43186 Eigenvalues --- 0.43579 0.44698 0.45802 0.46534 0.46950 Eigenvalues --- 0.47332 0.47658 0.48049 0.48169 0.48980 Eigenvalues --- 0.49713 0.49976 0.51469 0.52423 0.52696 Eigenvalues --- 0.53869 0.54891 0.56741 0.59017 0.62880 Eigenvalues --- 0.64799 0.68151 1.30814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.55321735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78017222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90836 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94205 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 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0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 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3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13288 0.00000 0.00000 -0.00000 -0.00000 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D89 -3.02266 -0.00000 0.00000 -0.00002 -0.00002 -3.02269 D90 0.11989 -0.00000 0.00000 -0.00002 -0.00002 0.11986 D91 0.12563 -0.00000 0.00000 -0.00002 -0.00002 0.12560 D92 -3.01501 -0.00000 0.00000 -0.00002 -0.00002 -3.01504 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 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-0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000019 0.000004 NO Predicted change in Energy=-7.690491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759736 2.566652 2 9 0 -3.543443 -1.055064 1.754632 3 9 0 -7.013411 -1.082235 -1.381417 4 8 0 -0.862334 0.244503 -1.287203 5 7 0 -2.099036 2.037821 0.691516 6 7 0 1.536905 -1.035415 0.247038 7 7 0 -1.809550 2.731380 -0.433473 8 7 0 -3.459858 3.749808 0.708036 9 7 0 8.612188 1.017388 -1.643672 10 6 0 -1.548995 -0.227373 -0.153783 11 6 0 -0.892895 -1.582425 0.254249 12 6 0 -1.400897 0.801072 0.990635 13 6 0 -3.031322 -0.457725 -0.478493 14 6 0 -0.803442 -2.536924 -0.940246 15 6 0 0.470513 -1.411108 0.874452 16 6 0 -3.957855 -0.859304 0.478586 17 6 0 -3.517298 -0.278491 -1.772412 18 6 0 2.641098 -0.991996 1.073302 19 6 0 -5.295856 -1.076220 0.211059 20 6 0 -4.853223 -0.484039 -2.093820 21 6 0 -3.086833 2.660088 1.352060 22 6 0 2.395862 -1.350537 2.367400 23 6 0 -5.720543 -0.879286 -1.091555 24 6 0 3.935185 -0.570503 0.506048 25 6 0 -2.652984 3.745249 -0.378228 26 6 0 5.119417 -0.637505 1.247413 27 6 0 3.985988 -0.089512 -0.805862 28 6 0 6.322535 -0.229739 0.699614 29 6 0 5.185224 0.319882 -1.363284 30 6 0 6.361210 0.252920 -0.611914 31 6 0 7.606813 0.675986 -1.183759 32 1 0 -1.543576 -2.021514 1.014996 33 1 0 -0.341161 1.025291 1.121072 34 1 0 -1.805807 0.414193 1.924131 35 1 0 -0.140020 -2.123250 -1.699014 36 1 0 -1.788604 -2.697606 -1.382232 37 1 0 -0.408837 -3.503362 -0.619167 38 1 0 -1.035536 1.201941 -1.363709 39 1 0 -2.814131 0.022748 -2.538468 40 1 0 -5.978574 -1.386754 0.991334 41 1 0 -5.223755 -0.343179 -3.101746 42 1 0 -3.491608 2.291153 2.283655 43 1 0 3.081595 -1.391251 3.199713 44 1 0 -2.680970 4.504550 -1.146488 45 1 0 5.108558 -1.019111 2.262036 46 1 0 3.068409 -0.041551 -1.378825 47 1 0 7.236001 -0.285847 1.280250 48 1 0 5.216796 0.693409 -2.380327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415978 0.000000 3 F 8.726756 4.677203 0.000000 4 O 4.629853 4.257932 6.293239 0.000000 5 N 5.098602 3.575258 6.179230 2.942915 0.000000 6 N 2.557510 5.299355 8.704134 3.122248 4.781465 7 N 5.972379 4.704397 6.520922 2.794750 1.352932 8 N 7.172547 4.918247 6.351550 4.797424 2.187009 9 N 9.349653 12.790734 15.768212 9.512675 11.010209 10 C 3.871281 2.881830 5.665485 1.406702 2.479552 11 C 2.836171 3.091062 6.355022 2.390539 3.840855 12 C 3.691006 2.935888 6.377601 2.405902 1.451351 13 C 5.018805 2.367685 4.130656 2.419017 2.909610 14 C 3.909412 4.118966 6.393313 2.803602 5.026878 15 C 1.748576 4.124721 7.823440 3.031548 4.304783 16 C 5.218946 1.355859 3.584094 3.730771 3.448752 17 C 6.256453 3.611619 3.608557 2.749143 3.667112 18 C 2.536731 6.222277 9.962095 4.401699 5.638655 19 C 6.514860 2.335384 2.342224 4.862635 4.488625 20 C 7.391054 4.105141 2.351971 4.136254 4.658693 21 C 5.970936 3.764692 6.074116 4.212975 1.341372 22 C 1.717605 5.978137 10.132129 5.149380 5.873131 23 C 7.476083 3.587680 1.340416 4.990328 4.980378 24 C 3.983940 7.597608 11.121877 5.186152 6.576441 25 C 7.105433 5.327759 6.582120 4.035825 2.089622 26 C 4.709789 8.687736 12.422320 6.556185 7.718319 27 C 4.970128 8.011288 11.059092 4.883593 6.617794 28 C 6.082374 9.956492 13.524233 7.469584 8.721511 29 C 6.287470 9.370245 12.278963 6.048506 7.761054 30 C 6.764314 10.267108 13.463107 7.255044 8.744173 31 C 8.194887 11.660140 14.726892 8.480762 9.978715 32 H 2.772960 2.341059 6.045174 3.301370 4.109913 33 H 3.318770 3.870902 7.431220 2.584771 2.073611 34 H 3.408544 2.281847 6.347053 3.351358 2.059488 35 H 4.370569 4.965077 6.959029 2.509499 5.183329 36 H 4.781775 3.951876 5.468824 3.085939 5.178907 37 H 3.809030 4.631937 7.075541 3.833853 5.939644 38 H 5.231689 4.594314 6.399434 0.975981 2.460422 39 H 6.470618 4.486010 4.493740 2.329024 3.873587 40 H 6.910524 2.573423 2.606447 5.833408 5.183476 41 H 8.348630 5.187932 2.590096 4.760245 5.460940 42 H 5.864586 3.388173 6.100458 4.883941 2.130338 43 H 2.453820 6.789139 11.090148 6.193762 6.699890 44 H 8.045456 6.330061 7.073712 4.634138 3.130760 45 H 4.441692 8.666941 12.657838 7.060125 7.985035 46 H 4.893061 7.386633 10.135389 3.942203 5.942439 47 H 6.784518 10.817261 14.517728 8.512115 9.637892 48 H 7.108819 9.843619 12.398737 6.192920 8.047674 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933868 2.250279 0.000000 9 N 7.605814 10.630850 12.598846 0.000000 10 C 3.215022 2.983343 4.495787 10.344990 0.000000 11 C 2.490623 4.463422 5.935313 10.035324 1.559848 12 C 3.543487 2.433345 3.607524 10.356072 1.545744 13 C 4.661418 3.415427 4.392588 11.794274 1.534859 14 C 3.023474 5.387402 7.021138 10.088708 2.551156 15 C 1.293052 4.906074 6.489265 8.861456 2.556738 16 C 5.502456 4.282532 4.641613 12.885338 2.569404 17 C 5.495096 3.710591 4.731080 12.199193 2.548880 18 C 1.379797 5.995179 7.735619 6.861012 4.432524 19 C 6.832977 5.202650 5.187333 14.186504 3.859096 20 C 6.827691 4.728596 5.264725 13.556334 3.840253 21 C 6.021360 2.196512 1.319623 12.187697 3.601380 22 C 2.309339 6.495570 7.940810 7.767785 4.814536 23 C 7.381514 5.363380 5.456898 14.468219 4.325069 24 C 2.456619 6.692318 8.566945 5.386747 5.534379 25 C 6.387557 1.319986 1.353158 11.659617 4.129273 26 C 3.740785 7.885769 9.651083 4.826644 6.826366 27 C 2.828663 6.456343 8.513101 4.829998 5.574966 28 C 4.874032 8.728283 10.560875 3.505542 7.917656 29 C 4.211911 7.456992 9.528494 3.508449 6.863824 30 C 5.066707 8.540253 10.508276 2.591493 7.938003 31 C 6.466827 9.667237 11.640381 1.157089 9.257738 32 H 3.324382 4.975823 6.088886 10.928997 2.141265 33 H 2.921914 2.735602 4.161714 9.370503 2.157147 34 H 4.010951 3.305702 3.916772 11.028494 2.189814 35 H 2.789728 5.287378 7.162963 9.298807 2.822641 36 H 4.059114 5.511305 6.980793 11.047443 2.769216 37 H 3.259906 6.392847 7.979892 10.142272 3.499807 38 H 3.770640 1.950287 4.081800 9.653549 1.941778 39 H 5.273545 3.574476 4.984750 11.504379 2.711062 40 H 7.560413 6.030744 5.727867 15.020436 4.719813 41 H 7.576284 5.313134 5.863303 13.978928 4.712511 42 H 6.363946 3.225818 2.147384 12.788598 4.007221 43 H 3.351265 7.356591 8.685019 7.736109 5.834630 44 H 7.100958 2.100451 2.148386 11.829746 4.965675 45 H 4.100876 8.318183 9.928508 5.628260 7.126433 46 H 2.444729 5.690107 7.832475 5.650219 4.780761 47 H 5.840297 9.688266 11.446193 3.484485 8.901461 48 H 4.840814 7.570542 9.703808 3.489457 7.182009 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524823 2.530058 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899899 3.873273 2.486675 0.000000 16 C 3.157089 3.091453 1.391306 3.844192 4.480139 17 C 3.563017 3.644042 1.393744 3.627400 4.918470 18 C 3.675400 4.422629 5.905071 4.278556 2.219603 19 C 4.432175 4.393481 2.446658 4.862194 5.814056 20 C 4.733294 4.804574 2.435015 4.684633 6.165408 21 C 4.900762 2.535537 3.615904 6.121884 5.427472 22 C 3.916006 4.576055 6.192782 4.752219 2.437115 23 C 5.060808 5.081187 2.790245 5.191198 6.517453 24 C 4.939408 5.530806 7.036637 5.330401 3.584173 25 C 5.646420 3.479898 4.221159 6.572851 6.157391 26 C 6.166616 6.682060 8.333404 6.593475 4.727565 27 C 5.211153 5.747962 7.034584 5.380197 4.114442 28 C 7.354627 7.797349 9.430511 7.667581 5.972634 29 C 6.571051 7.010667 8.300551 6.648640 5.498389 30 C 7.532647 7.944742 9.420322 7.695666 6.299093 31 C 8.911415 9.267279 10.721595 9.006358 7.714854 32 H 1.093124 2.826296 2.624754 2.153233 2.109242 33 H 2.802852 1.091021 3.463367 4.141510 2.579859 34 H 2.758333 1.088596 2.834561 4.233023 3.100836 35 H 2.162071 4.168415 3.552924 1.089488 2.739092 36 H 2.173475 4.245182 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716925 38 H 3.223481 2.416013 2.742491 3.769921 3.755739 39 H 3.750600 3.880412 2.126387 3.626169 4.949026 40 H 5.142540 5.073630 3.421957 5.642329 6.450192 41 H 5.617364 5.715868 3.420722 5.387371 7.026757 42 H 5.086886 2.874598 3.923984 6.397663 5.602766 43 H 4.950645 5.457017 7.195028 5.791834 3.496424 44 H 6.496964 4.463366 5.019277 7.290405 7.000789 45 H 6.353422 6.877683 8.607166 6.892758 4.857007 46 H 4.553367 5.128260 6.179847 4.627145 3.701622 47 H 8.295345 8.709837 10.418283 8.638900 6.870423 48 H 7.031979 7.427572 8.542454 6.982274 6.127787 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821512 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151904 2.420551 0.000000 21 C 3.729311 4.310785 6.798869 4.487946 4.987961 22 C 6.646702 7.297451 1.365057 7.992971 8.555848 23 C 2.360680 2.383025 8.638076 1.384177 1.383112 24 C 7.898370 7.798472 1.474482 9.249589 9.165310 25 C 4.861968 4.345258 7.250913 5.529792 5.066674 26 C 9.112473 9.156478 2.509590 10.475897 10.518600 27 C 8.083751 7.567644 2.480819 9.389374 8.941260 28 C 10.302021 10.145718 3.778049 11.659426 11.522392 29 C 9.401003 8.732658 3.759062 10.690214 10.097048 30 C 10.435964 9.960626 4.269543 11.761423 11.335901 31 C 11.783975 11.180491 5.703929 13.095595 12.546966 32 H 2.732620 3.834495 4.309850 3.952151 4.793989 33 H 4.128555 4.489982 3.600778 5.458340 5.742152 34 H 2.888375 4.132002 4.740912 4.163699 5.122255 35 H 4.573332 3.848965 4.086575 5.597079 5.005714 36 H 3.398183 2.998791 5.344251 4.179508 3.846833 37 H 4.559784 4.625181 4.298083 5.519352 5.571667 38 H 4.022777 2.918538 4.926462 5.081362 4.236783 39 H 3.344957 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863214 8.629097 1.082296 3.405802 41 H 3.832449 2.164096 8.927929 3.393704 1.083075 42 H 3.660743 4.801604 7.060744 4.346282 5.358915 43 H 7.565802 8.337005 2.207955 8.900168 9.581538 44 H 5.748238 4.895784 7.966423 6.310750 5.522875 45 H 9.241541 9.551475 2.739011 10.604791 10.885627 46 H 7.313487 6.601711 2.664370 8.576666 7.966133 47 H 11.237168 11.178204 4.653450 12.602194 12.552807 48 H 9.734399 8.809004 4.626269 10.970994 10.142670 21 22 23 24 25 21 C 0.000000 22 C 6.868477 0.000000 23 C 5.043297 8.835297 0.000000 24 C 7.775680 2.538229 9.791873 0.000000 25 C 2.087989 7.680909 5.595094 7.925379 0.000000 26 C 8.844637 3.029940 11.092067 1.398755 9.069810 27 C 7.889342 3.766733 9.742797 1.398227 7.678816 28 C 9.864735 4.410948 12.192863 2.419303 9.875334 29 C 9.015352 4.948620 10.974861 2.418632 8.610515 30 C 9.945711 5.212617 12.144163 2.795256 9.669884 31 C 11.167860 6.623559 13.418114 4.229660 10.739306 32 H 4.940916 4.218813 4.815526 5.690456 6.035513 33 H 3.203846 3.832647 6.120529 4.605644 3.871770 34 H 2.648081 4.578731 5.108093 5.994963 4.136968 35 H 6.393206 4.854226 5.749669 4.886780 6.519107 36 H 6.153588 5.777897 4.341765 6.391552 6.577657 37 H 7.003250 4.628237 5.943327 5.360812 7.591878 38 H 3.702622 5.675457 5.133699 5.598716 3.171076 39 H 4.708093 7.286802 3.369637 7.427940 4.306927 40 H 4.986905 8.486816 2.159289 9.959137 6.266794 41 H 5.781214 9.433181 2.138943 9.846525 5.544516 42 H 1.080659 6.923238 5.139248 8.155135 3.146952 43 H 7.607672 1.079181 9.805851 2.942461 8.489446 44 H 3.132014 8.509035 6.182856 8.500620 1.080530 45 H 9.029341 2.734898 11.337352 2.159062 9.482176 46 H 7.255590 4.024918 8.833459 2.140989 6.933642 47 H 10.735203 5.073697 13.185206 3.402323 10.807049 48 H 9.313903 5.888659 11.124732 3.401640 8.674997 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454208 1.434405 32 H 6.809183 6.133859 8.073761 7.510998 8.384839 33 H 5.709533 4.866218 6.793937 6.100046 6.965743 34 H 7.037239 6.422730 8.245243 7.725962 8.553227 35 H 6.208909 4.685909 7.148665 5.868545 7.006708 36 H 7.673318 6.362410 8.730121 7.598675 8.701635 37 H 6.500681 5.568097 7.600471 6.816481 7.742302 38 H 6.934332 5.214858 7.774845 6.282983 7.495177 39 H 8.815329 7.018272 9.696783 8.090675 9.378245 40 H 11.126202 10.208097 12.358846 11.536343 12.551064 41 H 11.224216 9.494988 12.156481 10.573965 11.864485 42 H 9.154266 8.433689 10.255802 9.616313 10.469801 43 H 2.921015 4.307793 4.254797 5.307935 5.290338 44 H 9.644559 8.103688 10.338505 8.912657 10.006155 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282787 3.277205 0.000000 34 H 9.915892 2.613038 1.778631 0.000000 35 H 8.253159 3.057151 4.231626 4.726590 0.000000 36 H 9.984707 2.502767 4.713978 4.540444 1.774279 37 H 9.057392 2.480724 4.851980 4.875154 1.772862 38 H 8.660208 4.038193 2.586020 3.467529 3.459953 39 H 10.528914 4.291902 4.529118 4.591813 3.529995 40 H 13.912177 4.480256 6.133125 4.639559 6.470635 41 H 13.013103 5.771316 6.598836 6.124984 5.566029 42 H 11.739108 4.899329 3.588777 2.548364 6.825082 43 H 6.630678 5.153875 4.677145 5.364088 5.908651 44 H 10.977148 6.968156 4.766737 5.188992 7.119652 45 H 4.581281 6.841842 5.931342 7.069440 6.667579 46 H 4.598915 5.560669 4.360368 5.905523 3.837970 47 H 2.670948 8.953428 7.691411 9.091695 8.164419 48 H 2.672875 8.037515 6.577297 8.241557 6.090421 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128724 4.680022 2.435972 0.000000 40 H 4.990792 6.172173 6.056501 4.945695 0.000000 41 H 4.505588 6.271634 4.790548 2.501494 4.290933 42 H 6.420800 7.176786 4.530114 5.371918 4.624078 43 H 6.813195 5.588200 6.670850 8.347797 9.325429 44 H 7.261057 8.340702 3.696196 4.694880 7.081804 45 H 7.979278 6.701827 7.471880 9.321980 11.165767 46 H 5.535812 4.965124 4.288224 5.996098 9.448552 47 H 9.713335 8.509038 8.810355 10.755603 13.263501 48 H 7.846706 7.236181 6.354822 8.060433 11.875668 41 42 43 44 45 41 H 0.000000 42 H 6.240399 0.000000 43 H 10.477867 7.589879 0.000000 44 H 5.812854 4.161988 9.319715 0.000000 45 H 11.661207 9.215268 2.264134 10.139311 0.000000 46 H 8.474634 7.866962 4.773351 7.333237 4.286456 47 H 13.207979 11.078328 4.708008 11.277556 2.455116 48 H 10.516657 10.007088 6.327854 8.855611 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481680 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748970 0.0629330 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2986901195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2928 1153. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000949 -0.000000475 2 9 0.000000143 -0.000000875 -0.000000048 3 9 0.000000340 0.000000241 0.000000043 4 8 -0.000000096 0.000000511 0.000000486 5 7 0.000000338 -0.000000420 0.000000848 6 7 0.000000310 0.000000153 -0.000000687 7 7 -0.000000593 -0.000000202 0.000000952 8 7 -0.000000545 -0.000000887 0.000001410 9 7 0.000000132 0.000001090 -0.000000072 10 6 0.000000020 0.000000193 -0.000000577 11 6 0.000000033 -0.000000324 -0.000000632 12 6 -0.000000092 -0.000000347 0.000000620 13 6 0.000000081 0.000000067 0.000000237 14 6 0.000000059 0.000000418 -0.000000843 15 6 -0.000000281 -0.000000470 -0.000000492 16 6 -0.000000193 -0.000000348 -0.000000542 17 6 -0.000000022 0.000000472 0.000000180 18 6 0.000000263 -0.000000382 -0.000000295 19 6 0.000000448 -0.000000314 0.000000134 20 6 0.000000132 0.000000598 0.000000077 21 6 -0.000000229 -0.000000274 0.000001529 22 6 0.000000112 -0.000000749 -0.000000752 23 6 -0.000000712 0.000000062 -0.000000356 24 6 -0.000000063 0.000000004 -0.000000460 25 6 0.000000337 0.000000588 0.000001817 26 6 -0.000000108 -0.000000333 -0.000000372 27 6 0.000000072 0.000000463 0.000000023 28 6 0.000000343 0.000000073 -0.000000403 29 6 -0.000000205 0.000000824 -0.000000147 30 6 -0.000000073 0.000000495 -0.000000126 31 6 -0.000000385 0.000000734 0.000000136 32 1 0.000000091 -0.000000463 -0.000000729 33 1 0.000000043 -0.000000477 0.000000436 34 1 0.000000149 -0.000000798 0.000000283 35 1 0.000000022 0.000000633 -0.000000786 36 1 0.000000085 0.000000453 -0.000000912 37 1 0.000000159 0.000000208 -0.000001281 38 1 -0.000000205 0.000000269 0.000000589 39 1 -0.000000163 0.000000829 0.000000161 40 1 0.000000003 -0.000000662 -0.000000282 41 1 -0.000000141 0.000000932 0.000000142 42 1 0.000000104 -0.000001210 0.000001044 43 1 0.000000117 -0.000001121 -0.000000687 44 1 -0.000000237 0.000000271 0.000001849 45 1 0.000000149 -0.000000665 -0.000000653 46 1 -0.000000080 0.000000706 -0.000000066 47 1 0.000000043 -0.000000195 -0.000000483 48 1 -0.000000096 0.000001179 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000106 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 74 76 119 162 DE= -2.09D-11 DEPred=-7.69D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00219 0.00323 0.00333 0.00488 0.00634 Eigenvalues --- 0.00913 0.01054 0.01220 0.01577 0.01748 Eigenvalues --- 0.01860 0.01997 0.02047 0.02109 0.02129 Eigenvalues --- 0.02174 0.02198 0.02207 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02383 0.02434 0.02542 Eigenvalues --- 0.02658 0.02969 0.03241 0.03976 0.04977 Eigenvalues --- 0.05170 0.05235 0.05495 0.05608 0.05690 Eigenvalues --- 0.05857 0.06133 0.06611 0.06733 0.07497 Eigenvalues --- 0.08391 0.08672 0.09440 0.09655 0.12652 Eigenvalues --- 0.14230 0.15450 0.15901 0.15987 0.16002 Eigenvalues --- 0.16003 0.16006 0.16024 0.16027 0.16040 Eigenvalues --- 0.16091 0.16172 0.16295 0.16910 0.17612 Eigenvalues --- 0.18344 0.19721 0.21896 0.22070 0.22236 Eigenvalues --- 0.22891 0.23139 0.23602 0.24155 0.24256 Eigenvalues --- 0.24517 0.24894 0.24999 0.25190 0.25537 Eigenvalues --- 0.25751 0.26007 0.26430 0.27607 0.27708 Eigenvalues --- 0.28880 0.29153 0.29598 0.30939 0.32312 Eigenvalues --- 0.32887 0.32994 0.34532 0.34666 0.34739 Eigenvalues --- 0.34787 0.34913 0.35115 0.35297 0.35473 Eigenvalues --- 0.35537 0.35608 0.35631 0.35676 0.35738 Eigenvalues --- 0.35883 0.35913 0.36049 0.36158 0.36833 Eigenvalues --- 0.37997 0.40911 0.42548 0.43041 0.43225 Eigenvalues --- 0.43574 0.44686 0.45793 0.46536 0.46947 Eigenvalues --- 0.47329 0.47705 0.48068 0.48171 0.48950 Eigenvalues --- 0.49727 0.49978 0.51406 0.52441 0.52692 Eigenvalues --- 0.53869 0.54748 0.56741 0.58929 0.62614 Eigenvalues --- 0.64912 0.68125 1.30905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.82133837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18512075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90836 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12439 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21026 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 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-0.99010 D11 1.09651 0.00000 0.00000 0.00000 0.00000 1.09651 D12 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D13 2.11075 -0.00000 0.00000 -0.00000 -0.00000 2.11075 D14 -2.08582 -0.00000 0.00000 -0.00001 -0.00001 -2.08582 D15 -0.02339 -0.00000 0.00000 -0.00000 -0.00000 -0.02340 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14019 -0.00000 0.00000 -0.00001 -0.00001 3.14018 D18 -3.11067 0.00000 0.00000 0.00001 0.00001 -3.11066 D19 0.03582 -0.00000 0.00000 0.00000 0.00000 0.03582 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12295 D22 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00340 -0.00000 0.00000 -0.00001 -0.00001 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00001 0.00001 -0.00703 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24611 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 -0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00001 0.00001 1.17676 D40 -0.90890 0.00000 0.00000 0.00001 0.00001 -0.90888 D41 -3.01061 0.00000 0.00000 0.00001 0.00001 -3.01060 D42 -3.05642 0.00000 0.00000 0.00001 0.00001 -3.05642 D43 1.14112 0.00000 0.00000 0.00001 0.00001 1.14113 D44 -0.96059 0.00000 0.00000 0.00001 0.00001 -0.96058 D45 -0.94714 -0.00000 0.00000 0.00001 0.00001 -0.94714 D46 -3.03279 -0.00000 0.00000 0.00001 0.00001 -3.03278 D47 1.14869 -0.00000 0.00000 0.00001 0.00001 1.14870 D48 -3.08334 0.00000 0.00000 0.00001 0.00001 -3.08334 D49 0.06540 0.00000 0.00000 0.00002 0.00002 0.06542 D50 1.14232 0.00000 0.00000 0.00001 0.00001 1.14233 D51 -1.99212 0.00000 0.00000 0.00002 0.00002 -1.99210 D52 -0.97507 -0.00000 0.00000 0.00001 0.00001 -0.97506 D53 2.17367 0.00000 0.00000 0.00001 0.00001 2.17369 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00001 -0.00001 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00001 -0.00001 -3.07044 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D60 -3.11982 0.00000 0.00000 -0.00001 -0.00001 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00001 -0.00001 1.06168 D62 -1.02951 0.00000 0.00000 -0.00001 -0.00001 -1.02952 D63 1.94781 0.00000 0.00000 -0.00000 -0.00000 1.94781 D64 -1.22015 0.00000 0.00000 0.00000 0.00000 -1.22015 D65 -2.15828 0.00000 0.00000 -0.00000 -0.00000 -2.15828 D66 0.95694 0.00000 0.00000 0.00000 0.00000 0.95694 D67 -0.09075 0.00000 0.00000 -0.00000 -0.00000 -0.09075 D68 3.02448 -0.00000 0.00000 0.00000 0.00000 3.02448 D69 0.00246 0.00000 0.00000 0.00001 0.00001 0.00246 D70 -3.13883 0.00000 0.00000 0.00001 0.00001 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13824 -0.00000 0.00000 -0.00001 -0.00001 3.13823 D74 0.00543 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D75 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 0.00001 0.00001 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00225 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02269 0.00000 0.00000 0.00008 0.00008 -3.02260 D90 0.11986 0.00000 0.00000 0.00008 0.00008 0.11995 D91 0.12560 0.00000 0.00000 0.00009 0.00009 0.12569 D92 -3.01504 0.00000 0.00000 0.00009 0.00009 -3.01495 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13489 D102 0.01526 0.00000 0.00000 0.00001 0.00001 0.01527 D103 0.00575 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 0.00000 -0.00001 -0.00001 -0.00428 D107 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13033 -0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.955548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759715 2.566666 2 9 0 -3.543448 -1.055023 1.754642 3 9 0 -7.013402 -1.082262 -1.381422 4 8 0 -0.862330 0.244499 -1.287204 5 7 0 -2.099034 2.037831 0.691502 6 7 0 1.536904 -1.035414 0.247046 7 7 0 -1.809566 2.731378 -0.433497 8 7 0 -3.459869 3.749807 0.708017 9 7 0 8.612184 1.017394 -1.643668 10 6 0 -1.548993 -0.227368 -0.153782 11 6 0 -0.892896 -1.582420 0.254259 12 6 0 -1.400889 0.801087 0.990627 13 6 0 -3.031319 -0.457723 -0.478492 14 6 0 -0.803443 -2.536927 -0.940228 15 6 0 0.470512 -1.411101 0.874463 16 6 0 -3.957856 -0.859287 0.478590 17 6 0 -3.517290 -0.278515 -1.772416 18 6 0 2.641099 -0.991994 1.073309 19 6 0 -5.295855 -1.076211 0.211062 20 6 0 -4.853213 -0.484075 -2.093826 21 6 0 -3.086830 2.660097 1.352050 22 6 0 2.395862 -1.350523 2.367409 23 6 0 -5.720537 -0.879304 -1.091558 24 6 0 3.935185 -0.570505 0.506051 25 6 0 -2.653002 3.745245 -0.378253 26 6 0 5.119433 -0.637599 1.247382 27 6 0 3.985970 -0.089425 -0.805826 28 6 0 6.322550 -0.229830 0.699583 29 6 0 5.185205 0.319972 -1.363248 30 6 0 6.361207 0.252922 -0.611911 31 6 0 7.606810 0.675990 -1.183755 32 1 0 -1.543580 -2.021501 1.015008 33 1 0 -0.341153 1.025308 1.121051 34 1 0 -1.805788 0.414216 1.924131 35 1 0 -0.140021 -2.123257 -1.699000 36 1 0 -1.788604 -2.697616 -1.382213 37 1 0 -0.408834 -3.503361 -0.619142 38 1 0 -1.035547 1.201933 -1.363725 39 1 0 -2.814122 0.022710 -2.538476 40 1 0 -5.978577 -1.386732 0.991339 41 1 0 -5.223740 -0.343236 -3.101757 42 1 0 -3.491593 2.291164 2.283651 43 1 0 3.081595 -1.391226 3.199723 44 1 0 -2.680999 4.504538 -1.146521 45 1 0 5.108586 -1.019285 2.261976 46 1 0 3.068379 -0.041397 -1.378763 47 1 0 7.236029 -0.286010 1.280191 48 1 0 5.216765 0.693571 -2.380265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415986 0.000000 3 F 8.726753 4.677202 0.000000 4 O 4.629853 4.257931 6.293239 0.000000 5 N 5.098602 3.575240 6.179240 2.942916 0.000000 6 N 2.557510 5.299359 8.704128 3.122247 4.781467 7 N 5.972388 4.704373 6.520914 2.794751 1.352931 8 N 7.172545 4.918211 6.351555 4.797426 2.187009 9 N 9.349652 12.790732 15.768205 9.512669 11.010201 10 C 3.871282 2.881831 5.665485 1.406701 2.479552 11 C 2.836173 3.091071 6.355014 2.390539 3.840854 12 C 3.691006 2.935885 6.377611 2.405899 1.451351 13 C 5.018805 2.367685 4.130656 2.419017 2.909609 14 C 3.909413 4.118980 6.393301 2.803603 5.026878 15 C 1.748577 4.124728 7.823434 3.031548 4.304784 16 C 5.218949 1.355860 3.584093 3.730771 3.448745 17 C 6.256449 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222283 9.962090 4.401699 5.638659 19 C 6.514861 2.335384 2.342223 4.862634 4.488623 20 C 7.391049 4.105140 2.351971 4.136255 4.658708 21 C 5.970930 3.764664 6.074132 4.212977 1.341372 22 C 1.717605 5.978144 10.132125 5.149380 5.873134 23 C 7.476081 3.587680 1.340415 4.990329 4.980388 24 C 3.983940 7.597611 11.121871 5.186150 6.576444 25 C 7.105438 5.327730 6.582117 4.035829 2.089622 26 C 4.709790 8.687753 12.422320 6.556197 7.718367 27 C 4.970125 8.011274 11.059079 4.883569 6.617740 28 C 6.082374 9.956506 13.524232 7.469593 8.721550 29 C 6.287467 9.370231 12.278950 6.048484 7.761004 30 C 6.764312 10.267107 13.463099 7.255039 8.744168 31 C 8.194885 11.660139 14.726884 8.480756 9.978708 32 H 2.772965 2.341070 6.045163 3.301369 4.109910 33 H 3.318779 3.870905 7.431227 2.584760 2.073611 34 H 3.408534 2.281852 6.347075 3.351356 2.059488 35 H 4.370572 4.965086 6.959015 2.509498 5.183328 36 H 4.781776 3.951892 5.468810 3.085944 5.178910 37 H 3.809029 4.631956 7.075529 3.833853 5.939644 38 H 5.231698 4.594305 6.399423 0.975981 2.460425 39 H 6.470613 4.486010 4.493739 2.329026 3.873606 40 H 6.910528 2.573425 2.606446 5.833408 5.183472 41 H 8.348623 5.187932 2.590097 4.760245 5.460960 42 H 5.864569 3.388142 6.100483 4.883939 2.130337 43 H 2.453820 6.789145 11.090145 6.193760 6.699889 44 H 8.045464 6.330030 7.073700 4.634143 3.130760 45 H 4.441694 8.666969 12.657840 7.060147 7.985120 46 H 4.893055 7.386604 10.135370 3.942156 5.942335 47 H 6.784521 10.817283 14.517730 8.512132 9.637956 48 H 7.108816 9.843595 12.398720 6.192887 8.047590 6 7 8 9 10 6 N 0.000000 7 N 5.084361 0.000000 8 N 6.933872 2.250278 0.000000 9 N 7.605814 10.630858 12.598848 0.000000 10 C 3.215021 2.983340 4.495784 10.344985 0.000000 11 C 2.490622 4.463423 5.935309 10.035323 1.559848 12 C 3.543484 2.433346 3.607523 10.356058 1.545745 13 C 4.661415 3.415416 4.392581 11.794269 1.534859 14 C 3.023472 5.387401 7.021135 10.088710 2.551157 15 C 1.293053 4.906082 6.489265 8.861456 2.556738 16 C 5.502456 4.282514 4.641592 12.885334 2.569405 17 C 5.495089 3.710590 4.731092 12.199185 2.548879 18 C 1.379798 5.995196 7.735627 6.861011 4.432524 19 C 6.832975 5.202634 5.187318 14.186499 3.859096 20 C 6.827683 4.728595 5.264740 13.556326 3.840253 21 C 6.021359 2.196512 1.319623 12.187688 3.601379 22 C 2.309339 6.495585 7.940815 7.767782 4.814537 23 C 7.381510 5.363372 5.456901 14.468213 4.325070 24 C 2.456619 6.692336 8.566955 5.386746 5.534377 25 C 6.387568 1.319986 1.353158 11.659626 4.129271 26 C 3.740781 7.885835 9.651148 4.826643 6.826379 27 C 2.828667 6.456299 8.513046 4.829998 5.574944 28 C 4.874030 8.728341 10.560933 3.505541 7.917665 29 C 4.211914 7.456952 9.528442 3.508450 6.863804 30 C 5.066707 8.540264 10.508280 2.591494 7.937998 31 C 6.466827 9.667246 11.640384 1.157089 9.257733 32 H 3.324382 4.975819 6.088876 10.928998 2.141265 33 H 2.921910 2.735605 4.161717 9.370485 2.157145 34 H 4.010940 3.305702 3.916770 11.028471 2.189817 35 H 2.789727 5.287377 7.162961 9.298810 2.822639 36 H 4.059113 5.511304 6.980791 11.047446 2.769220 37 H 3.259899 6.392846 7.979889 10.142271 3.499808 38 H 3.770651 1.950290 4.081803 9.653556 1.941775 39 H 5.273536 3.574486 4.984773 11.504371 2.711061 40 H 7.560413 6.030724 5.727844 15.020433 4.719814 41 H 7.576273 5.313139 5.863329 13.978918 4.712510 42 H 6.363935 3.225817 2.147386 12.788579 4.007216 43 H 3.351265 7.356603 8.685020 7.736104 5.834630 44 H 7.100972 2.100451 2.148387 11.829765 4.965672 45 H 4.100868 8.318286 9.928618 5.628260 7.126456 46 H 2.444737 5.690005 7.832363 5.650220 4.780720 47 H 5.840293 9.688352 11.446285 3.484482 8.901479 48 H 4.840819 7.570462 9.703713 3.489457 7.181980 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524821 2.530062 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507608 2.899898 3.873271 2.486674 0.000000 16 C 3.157091 3.091457 1.391305 3.844196 4.480140 17 C 3.563007 3.644050 1.393744 3.627386 4.918463 18 C 3.675400 4.422628 5.905070 4.278553 2.219603 19 C 4.432173 4.393487 2.446658 4.862193 5.814055 20 C 4.733284 4.804585 2.435015 4.684616 6.165400 21 C 4.900759 2.535536 3.615904 6.121883 5.427469 22 C 3.916007 4.576054 6.192781 4.752217 2.437116 23 C 5.060802 5.081198 2.790247 5.191188 6.517448 24 C 4.939407 5.530802 7.036635 5.330397 3.584173 25 C 5.646420 3.479898 4.221151 6.572851 6.157397 26 C 6.166610 6.682091 8.333412 6.593447 4.727562 27 C 5.211156 5.747913 7.034567 5.380224 4.114443 28 C 7.354623 7.797372 9.430517 7.667558 5.972632 29 C 6.571053 7.010623 8.300534 6.648663 5.498390 30 C 7.532645 7.944731 9.420316 7.695665 6.299093 31 C 8.911414 9.267266 10.721589 9.006358 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109244 33 H 2.802854 1.091021 3.463367 4.141509 2.579862 34 H 2.758332 1.088596 2.834572 4.233024 3.100826 35 H 2.162070 4.168413 3.552921 1.089488 2.739092 36 H 2.173475 4.245186 2.716279 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716921 38 H 3.223483 2.416015 2.742481 3.769920 3.755748 39 H 3.750589 3.880421 2.126388 3.626150 4.949018 40 H 5.142541 5.073635 3.421957 5.642332 6.450193 41 H 5.617351 5.715879 3.420722 5.387348 7.026746 42 H 5.086876 2.874593 3.923985 6.397656 5.602754 43 H 4.950646 5.457014 7.195027 5.791834 3.496425 44 H 6.496965 4.463366 5.019265 7.290405 7.000798 45 H 6.353411 6.877743 8.607181 6.892708 4.857000 46 H 4.553374 5.128172 6.179816 4.627201 3.701625 47 H 8.295339 8.709879 10.418296 8.638865 6.870420 48 H 7.031985 7.427504 8.542430 6.982315 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749504 1.389334 8.151897 2.420551 0.000000 21 C 3.729300 4.310803 6.798870 4.487944 4.987984 22 C 6.646705 7.297446 1.365057 7.992971 8.555843 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798466 1.474481 9.249587 9.165303 25 C 4.861948 4.345266 7.250929 5.529775 5.066682 26 C 9.112484 9.156479 2.509589 10.475903 10.518598 27 C 8.083736 7.567627 2.480818 9.389360 8.941245 28 C 10.302029 10.145719 3.778048 11.659431 11.522389 29 C 9.400989 8.732642 3.759061 10.690201 10.097033 30 C 10.435960 9.960618 4.269542 11.761419 11.335892 31 C 11.783971 11.180483 5.703928 13.095590 12.546958 32 H 2.732620 3.834483 4.309852 3.952147 4.793975 33 H 4.128559 4.489984 3.600779 5.458345 5.742156 34 H 2.888389 4.132018 4.740900 4.163717 5.122275 35 H 4.573334 3.848949 4.086573 5.597076 5.005695 36 H 3.398190 2.998777 5.344249 4.179507 3.846815 37 H 4.559792 4.625167 4.298075 5.519354 5.571650 38 H 4.022766 2.918529 4.926476 5.081350 4.236773 39 H 3.344956 1.082604 6.620728 3.863493 2.147658 40 H 2.150447 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393703 1.083075 42 H 3.660736 4.801623 7.060734 4.346286 5.358942 43 H 7.565804 8.337000 2.207954 8.900168 9.581532 44 H 5.748214 4.895787 7.966444 6.310726 5.522876 45 H 9.241560 9.551481 2.739009 10.604804 10.885628 46 H 7.313459 6.601684 2.664368 8.576642 7.966109 47 H 11.237183 11.178209 4.653450 12.602205 12.552808 48 H 9.734377 8.808982 4.626268 10.970974 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868475 0.000000 23 C 5.043312 8.835295 0.000000 24 C 7.775681 2.538228 9.791869 0.000000 25 C 2.087990 7.680921 5.595090 7.925396 0.000000 26 C 8.844688 3.029944 11.092070 1.398755 9.069882 27 C 7.889284 3.766727 9.742784 1.398227 7.678767 28 C 9.864778 4.410950 12.192865 2.419302 9.875398 29 C 9.015298 4.948615 10.974848 2.418631 8.610470 30 C 9.945705 5.212614 12.144157 2.795255 9.669896 31 C 11.167853 6.623557 13.418108 4.229660 10.739316 32 H 4.940909 4.218816 4.815517 5.690457 6.035508 33 H 3.203848 3.832653 6.120536 4.605639 3.871772 34 H 2.648080 4.578719 5.108114 5.994948 4.136968 35 H 6.393205 4.854226 5.749657 4.886778 6.519108 36 H 6.153590 5.777896 4.341755 6.391549 6.577657 37 H 7.003248 4.628231 5.943319 5.360803 7.591878 38 H 3.702626 5.675470 5.133689 5.598730 3.171081 39 H 4.708118 7.286797 3.369636 7.427934 4.306948 40 H 4.986896 8.486820 2.159289 9.959137 6.266771 41 H 5.781244 9.433173 2.138943 9.846515 5.544533 42 H 1.080659 6.923224 5.139270 8.155125 3.146954 43 H 7.607666 1.079181 9.805850 2.942459 8.489455 44 H 3.132015 8.509052 6.182845 8.500645 1.080530 45 H 9.029433 2.734905 11.337358 2.159061 9.482289 46 H 7.255482 4.024910 8.833438 2.140989 6.933533 47 H 10.735276 5.073702 13.185212 3.402323 10.807146 48 H 9.313812 5.888653 11.124715 3.401640 8.674907 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809180 6.133864 8.073759 7.511002 8.384839 33 H 5.709572 4.866156 6.793964 6.099989 6.965728 34 H 7.037257 6.422678 8.245253 7.725913 8.553207 35 H 6.208882 4.685941 7.148643 5.868572 7.006708 36 H 7.673292 6.362436 8.730101 7.598698 8.701635 37 H 6.500634 5.568134 7.600433 6.816513 7.742298 38 H 6.934373 5.214834 7.774881 6.282961 7.495186 39 H 8.815329 7.018255 9.696782 8.090659 9.378236 40 H 11.126211 10.208085 12.358854 11.536331 12.551061 41 H 11.224210 9.494972 12.156475 10.573949 11.864474 42 H 9.154304 8.433625 10.255832 9.616252 10.469785 43 H 2.921022 4.307784 4.254801 5.307926 5.290334 44 H 9.644640 8.103645 10.338581 8.912616 10.006176 45 H 1.084067 3.396514 2.130262 3.865453 3.383311 46 H 3.385102 1.082838 3.865832 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282769 3.277213 0.000000 34 H 9.915871 2.613040 1.778631 0.000000 35 H 8.253160 3.057151 4.231620 4.726587 0.000000 36 H 9.984708 2.502765 4.713980 4.540451 1.774279 37 H 9.057390 2.480727 4.851979 4.875154 1.772862 38 H 8.660215 4.038193 2.586019 3.467531 3.459952 39 H 10.528906 4.291890 4.529119 4.591827 3.529973 40 H 13.912174 4.480255 6.133132 4.639577 6.470635 41 H 13.013092 5.771300 6.598840 6.125004 5.566004 42 H 11.739091 4.899316 3.588775 2.548358 6.825076 43 H 6.630673 5.153880 4.677148 5.364072 5.908652 44 H 10.977167 6.968150 4.766740 5.188991 7.119654 45 H 4.581281 6.841833 5.931418 7.069486 6.667531 46 H 4.598916 5.560676 4.360257 5.905438 3.838037 47 H 2.670946 8.953424 7.691461 9.091724 8.164385 48 H 2.672875 8.037522 6.577212 8.241488 6.090468 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971639 4.804890 0.000000 39 H 3.128706 4.680003 2.435968 0.000000 40 H 4.990795 6.172180 6.056489 4.945694 0.000000 41 H 4.505563 6.271610 4.790540 2.501492 4.290932 42 H 6.420798 7.176778 4.530115 5.371942 4.624075 43 H 6.813195 5.588197 6.670861 8.347791 9.325433 44 H 7.261056 8.340702 3.696199 4.694896 7.081774 45 H 7.979231 6.701746 7.471940 9.321984 11.165783 46 H 5.535864 4.965202 4.288158 5.996070 9.448530 47 H 9.713302 8.508981 8.810405 10.755606 13.263515 48 H 7.846748 7.236239 6.354777 8.060411 11.875650 41 42 43 44 45 41 H 0.000000 42 H 6.240433 0.000000 43 H 10.477859 7.589861 0.000000 44 H 5.812864 4.161990 9.319729 0.000000 45 H 11.661203 9.215348 2.264156 10.139434 0.000000 46 H 8.474613 7.866852 4.773337 7.333131 4.286454 47 H 13.207975 11.078387 4.708018 11.277666 2.455119 48 H 10.516638 10.006994 6.327843 8.855523 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748970 0.0629331 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991788967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3134 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3519. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2237 2170. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000001096 -0.000000861 2 9 0.000000080 -0.000000804 -0.000000303 3 9 -0.000000321 0.000000147 -0.000000178 4 8 0.000000019 0.000000366 -0.000000283 5 7 -0.000000592 -0.000000465 0.000000958 6 7 0.000000206 -0.000000108 -0.000000539 7 7 0.000000525 0.000000445 0.000001309 8 7 -0.000000035 0.000000055 0.000001814 9 7 -0.000000131 0.000001012 0.000000030 10 6 -0.000000018 -0.000000156 0.000000471 11 6 -0.000000036 -0.000000054 -0.000000330 12 6 0.000000090 -0.000000630 0.000000257 13 6 -0.000000100 0.000000025 -0.000000330 14 6 0.000000118 0.000000205 -0.000001029 15 6 0.000000166 -0.000000147 -0.000000249 16 6 0.000000158 -0.000000382 0.000000214 17 6 -0.000000095 0.000000542 0.000000032 18 6 -0.000000113 -0.000000295 -0.000000477 19 6 -0.000000112 -0.000000365 -0.000000159 20 6 -0.000000205 0.000000592 0.000000040 21 6 0.000000232 -0.000000930 0.000000942 22 6 0.000000175 -0.000000818 -0.000000476 23 6 0.000000537 0.000000279 0.000000060 24 6 0.000000006 0.000000010 -0.000000351 25 6 -0.000000830 -0.000000575 0.000001624 26 6 0.000000333 -0.000000232 -0.000000339 27 6 -0.000000060 0.000000542 -0.000000492 28 6 -0.000000084 -0.000000138 -0.000000109 29 6 -0.000000055 0.000000768 -0.000000051 30 6 0.000000017 0.000000593 -0.000000332 31 6 -0.000000244 0.000000805 0.000000037 32 1 0.000000268 -0.000000443 -0.000000688 33 1 -0.000000025 -0.000000422 0.000000515 34 1 -0.000000033 -0.000000885 0.000000287 35 1 0.000000017 0.000000649 -0.000000808 36 1 0.000000093 0.000000478 -0.000000897 37 1 0.000000071 0.000000251 -0.000001286 38 1 -0.000000058 0.000000633 0.000000524 39 1 -0.000000086 0.000000837 0.000000201 40 1 0.000000158 -0.000000684 -0.000000168 41 1 -0.000000130 0.000000960 0.000000103 42 1 -0.000000075 -0.000000847 0.000001047 43 1 0.000000222 -0.000001112 -0.000000643 44 1 -0.000000260 0.000000304 0.000001942 45 1 0.000000181 -0.000000611 -0.000000596 46 1 0.000000043 0.000000720 -0.000000123 47 1 0.000000077 -0.000000200 -0.000000311 48 1 -0.000000229 0.000001182 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000093 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 74 76 119 163 DE= -2.41D-11 DEPred=-5.96D-11 R= 4.05D-01 Trust test= 4.05D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00320 0.00331 0.00478 0.00634 Eigenvalues --- 0.00900 0.01048 0.01220 0.01578 0.01742 Eigenvalues --- 0.01859 0.01997 0.02046 0.02110 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02318 0.02382 0.02426 0.02542 Eigenvalues --- 0.02656 0.02969 0.03231 0.03975 0.04974 Eigenvalues --- 0.05163 0.05232 0.05495 0.05607 0.05690 Eigenvalues --- 0.05858 0.06147 0.06610 0.06766 0.07496 Eigenvalues --- 0.08370 0.08656 0.09419 0.09549 0.12674 Eigenvalues --- 0.14234 0.15466 0.15854 0.15987 0.16002 Eigenvalues --- 0.16003 0.16006 0.16024 0.16027 0.16040 Eigenvalues --- 0.16084 0.16169 0.16252 0.16918 0.17632 Eigenvalues --- 0.18305 0.19728 0.21902 0.22073 0.22242 Eigenvalues --- 0.22888 0.23146 0.23579 0.24148 0.24261 Eigenvalues --- 0.24502 0.24894 0.24993 0.25176 0.25521 Eigenvalues --- 0.25747 0.26005 0.26427 0.27594 0.27660 Eigenvalues --- 0.28892 0.29223 0.29621 0.30908 0.32306 Eigenvalues --- 0.32885 0.32999 0.34527 0.34663 0.34732 Eigenvalues --- 0.34789 0.34922 0.35120 0.35295 0.35476 Eigenvalues --- 0.35539 0.35608 0.35631 0.35673 0.35736 Eigenvalues --- 0.35885 0.35918 0.36051 0.36152 0.36782 Eigenvalues --- 0.38129 0.40989 0.42616 0.43027 0.43195 Eigenvalues --- 0.43576 0.44694 0.45816 0.46536 0.46941 Eigenvalues --- 0.47321 0.47623 0.48039 0.48169 0.48890 Eigenvalues --- 0.49718 0.49989 0.51420 0.52428 0.52747 Eigenvalues --- 0.53868 0.54874 0.56741 0.59292 0.63063 Eigenvalues --- 0.65002 0.68413 1.30863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.03096911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33908464D-03 Quartic linear search produced a step of -0.40414. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94769 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 0.00000 2.14357 A56 2.21026 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 0.00000 -0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 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0.00000 -0.00000 0.00000 3.13857 D101 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 -0.00000 -0.00000 -0.00001 0.01526 D103 0.00576 -0.00000 -0.00000 -0.00000 -0.00000 0.00575 D104 -3.12727 -0.00000 -0.00000 -0.00000 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13033 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.401675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759737 2.566657 2 9 0 -3.543447 -1.055033 1.754640 3 9 0 -7.013405 -1.082254 -1.381419 4 8 0 -0.862332 0.244502 -1.287204 5 7 0 -2.099034 2.037829 0.691507 6 7 0 1.536904 -1.035409 0.247044 7 7 0 -1.809558 2.731382 -0.433488 8 7 0 -3.459867 3.749808 0.708021 9 7 0 8.612185 1.017393 -1.643670 10 6 0 -1.548993 -0.227368 -0.153782 11 6 0 -0.892896 -1.582420 0.254256 12 6 0 -1.400892 0.801083 0.990630 13 6 0 -3.031320 -0.457722 -0.478492 14 6 0 -0.803444 -2.536925 -0.940233 15 6 0 0.470512 -1.411103 0.874459 16 6 0 -3.957856 -0.859291 0.478590 17 6 0 -3.517293 -0.278507 -1.772414 18 6 0 2.641099 -0.991997 1.073306 19 6 0 -5.295855 -1.076213 0.211062 20 6 0 -4.853217 -0.484063 -2.093824 21 6 0 -3.086834 2.660094 1.352051 22 6 0 2.395865 -1.350542 2.367403 23 6 0 -5.720539 -0.879298 -1.091556 24 6 0 3.935186 -0.570504 0.506050 25 6 0 -2.652995 3.745248 -0.378245 26 6 0 5.119427 -0.637559 1.247396 27 6 0 3.985977 -0.089460 -0.805840 28 6 0 6.322544 -0.229792 0.699596 29 6 0 5.185212 0.319938 -1.363262 30 6 0 6.361208 0.252923 -0.611912 31 6 0 7.606810 0.675990 -1.183756 32 1 0 -1.543579 -2.021504 1.015004 33 1 0 -0.341156 1.025303 1.121060 34 1 0 -1.805796 0.414209 1.924131 35 1 0 -0.140020 -2.123255 -1.699004 36 1 0 -1.788605 -2.697610 -1.382219 37 1 0 -0.408838 -3.503361 -0.619149 38 1 0 -1.035542 1.201938 -1.363719 39 1 0 -2.814125 0.022722 -2.538473 40 1 0 -5.978576 -1.386737 0.991339 41 1 0 -5.223746 -0.343219 -3.101753 42 1 0 -3.491603 2.291159 2.283648 43 1 0 3.081600 -1.391258 3.199714 44 1 0 -2.680987 4.504544 -1.146510 45 1 0 5.108575 -1.019212 2.262001 46 1 0 3.068391 -0.041459 -1.378787 47 1 0 7.236018 -0.285942 1.280215 48 1 0 5.216776 0.693508 -2.380290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629859 4.257932 6.293239 0.000000 5 N 5.098615 3.575245 6.179238 2.942915 0.000000 6 N 2.557510 5.299358 8.704129 3.122246 4.781463 7 N 5.972396 4.704382 6.520921 2.794752 1.352932 8 N 7.172560 4.918220 6.351552 4.797424 2.187009 9 N 9.349652 12.790733 15.768207 9.512671 11.010202 10 C 3.871288 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691018 2.935885 6.377608 2.405901 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909610 14 C 3.909407 4.118976 6.393304 2.803603 5.026878 15 C 1.748577 4.124727 7.823436 3.031549 4.304785 16 C 5.218953 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222283 9.962092 4.401701 5.638660 19 C 6.514864 2.335384 2.342223 4.862635 4.488624 20 C 7.391053 4.105140 2.351971 4.136254 4.658704 21 C 5.970947 3.764670 6.074125 4.212975 1.341372 22 C 1.717605 5.978146 10.132128 5.149385 5.873143 23 C 7.476085 3.587680 1.340416 4.990329 4.980386 24 C 3.983940 7.597611 11.121873 5.186152 6.576443 25 C 7.105449 5.327739 6.582121 4.035828 2.089622 26 C 4.709789 8.687748 12.422320 6.556193 7.718348 27 C 4.970126 8.011280 11.059084 4.883579 6.617762 28 C 6.082374 9.956501 13.524232 7.469590 8.721534 29 C 6.287469 9.370237 12.278955 6.048493 7.761022 30 C 6.764313 10.267108 13.463102 7.255041 8.744169 31 C 8.194886 11.660139 14.726887 8.480758 9.978709 32 H 2.772962 2.341068 6.045166 3.301370 4.109911 33 H 3.318789 3.870903 7.431225 2.584765 2.073611 34 H 3.408550 2.281848 6.347067 3.351357 2.059488 35 H 4.370565 4.965085 6.959020 2.509500 5.183329 36 H 4.781772 3.951888 5.468813 3.085940 5.178908 37 H 3.809019 4.631950 7.075530 3.833853 5.939644 38 H 5.231702 4.594308 6.399429 0.975981 2.460423 39 H 6.470617 4.486010 4.493740 2.329025 3.873601 40 H 6.910530 2.573424 2.606446 5.833408 5.183473 41 H 8.348627 5.187932 2.590097 4.760245 5.460955 42 H 5.864590 3.388147 6.100469 4.883938 2.130337 43 H 2.453820 6.789148 11.090149 6.193767 6.699904 44 H 8.045473 6.330040 7.073708 4.634141 3.130760 45 H 4.441693 8.666959 12.657839 7.060139 7.985086 46 H 4.893058 7.386616 10.135377 3.942175 5.942377 47 H 6.784520 10.817275 14.517729 8.512126 9.637930 48 H 7.108818 9.843604 12.398726 6.192899 8.047622 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933868 2.250279 0.000000 9 N 7.605814 10.630852 12.598848 0.000000 10 C 3.215020 2.983342 4.495783 10.344986 0.000000 11 C 2.490622 4.463423 5.935309 10.035323 1.559848 12 C 3.543482 2.433346 3.607523 10.356062 1.545745 13 C 4.661415 3.415422 4.392581 11.794270 1.534859 14 C 3.023475 5.387403 7.021134 10.088709 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502456 4.282522 4.641597 12.885335 2.569405 17 C 5.495090 3.710595 4.731086 12.199187 2.548880 18 C 1.379798 5.995192 7.735628 6.861011 4.432525 19 C 6.832975 5.202642 5.187320 14.186500 3.859096 20 C 6.827685 4.728600 5.264733 13.556329 3.840253 21 C 6.021356 2.196512 1.319623 12.187692 3.601378 22 C 2.309339 6.495589 7.940826 7.767783 4.814541 23 C 7.381511 5.363379 5.456898 14.468215 4.325070 24 C 2.456619 6.692328 8.566953 5.386746 5.534378 25 C 6.387560 1.319986 1.353158 11.659621 4.129272 26 C 3.740783 7.885807 9.651124 4.826643 6.826374 27 C 2.828665 6.456316 8.513069 4.829998 5.574953 28 C 4.874031 8.728316 10.560912 3.505542 7.917661 29 C 4.211912 7.456966 9.528463 3.508449 6.863811 30 C 5.066707 8.540258 10.508279 2.591493 7.938000 31 C 6.466826 9.667240 11.640383 1.157089 9.257734 32 H 3.324383 4.975821 6.088878 10.928998 2.141265 33 H 2.921908 2.735604 4.161717 9.370491 2.157146 34 H 4.010942 3.305702 3.916771 11.028479 2.189816 35 H 2.789728 5.287380 7.162962 9.298808 2.822641 36 H 4.059115 5.511304 6.980789 11.047444 2.769217 37 H 3.259906 6.392848 7.979888 10.142274 3.499807 38 H 3.770643 1.950290 4.081801 9.653551 1.941776 39 H 5.273538 3.574487 4.984764 11.504373 2.711061 40 H 7.560413 6.030733 5.727849 15.020433 4.719814 41 H 7.576275 5.313143 5.863319 13.978921 4.712511 42 H 6.363937 3.225817 2.147385 12.788588 4.007216 43 H 3.351265 7.356612 8.685038 7.736107 5.834636 44 H 7.100963 2.100451 2.148387 11.829755 4.965673 45 H 4.100872 8.318244 9.928576 5.628260 7.126447 46 H 2.444733 5.690045 7.832408 5.650220 4.780736 47 H 5.840295 9.688316 11.446250 3.484483 8.901472 48 H 4.840816 7.570491 9.703751 3.489457 7.181990 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422631 5.905071 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427471 22 C 3.916007 4.576063 6.192785 4.752214 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939408 5.530804 7.036636 5.330399 3.584173 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166613 6.682078 8.333409 6.593459 4.727564 27 C 5.211155 5.747932 7.034574 5.380213 4.114443 28 C 7.354625 7.797363 9.430515 7.667568 5.972633 29 C 6.571052 7.010640 8.300540 6.648655 5.498390 30 C 7.532646 7.944735 9.420318 7.695666 6.299093 31 C 8.911414 9.267270 10.721591 9.006358 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834567 4.233023 3.100831 35 H 2.162070 4.168415 3.552924 1.089488 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769920 3.755745 39 H 3.750591 3.880418 2.126387 3.626155 4.949020 40 H 5.142541 5.073633 3.421957 5.642331 6.450193 41 H 5.617355 5.715876 3.420722 5.387354 7.026750 42 H 5.086878 2.874595 3.923981 6.397656 5.602759 43 H 4.950645 5.457027 7.195032 5.791829 3.496425 44 H 6.496964 4.463366 5.019270 7.290405 7.000796 45 H 6.353417 6.877719 8.607176 6.892730 4.857003 46 H 4.553371 5.128207 6.179829 4.627179 3.701624 47 H 8.295342 8.709862 10.418291 8.638880 6.870422 48 H 7.031982 7.427530 8.542439 6.982299 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627029 6.821509 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729301 4.310795 6.798874 4.487942 4.987974 22 C 6.646707 7.297451 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898371 7.798468 1.474481 9.249588 9.165306 25 C 4.861955 4.345265 7.250926 5.529781 5.066682 26 C 9.112480 9.156479 2.509590 10.475901 10.518599 27 C 8.083742 7.567633 2.480818 9.389365 8.941251 28 C 10.302026 10.145719 3.778049 11.659430 11.522390 29 C 9.400994 8.732648 3.759062 10.690206 10.097038 30 C 10.435962 9.960621 4.269542 11.761420 11.335895 31 C 11.783972 11.180486 5.703928 13.095591 12.546960 32 H 2.732620 3.834486 4.309851 3.952148 4.793979 33 H 4.128557 4.489984 3.600781 5.458343 5.742156 34 H 2.888383 4.132012 4.740906 4.163710 5.122268 35 H 4.573335 3.848956 4.086572 5.597078 5.005702 36 H 3.398188 2.998779 5.344249 4.179507 3.846819 37 H 4.559788 4.625170 4.298078 5.519351 5.571653 38 H 4.022771 2.918534 4.926472 5.081356 4.236779 39 H 3.344956 1.082604 6.620731 3.863494 2.147659 40 H 2.150447 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660733 4.801612 7.060742 4.346278 5.358928 43 H 7.565808 8.337006 2.207954 8.900171 9.581537 44 H 5.748223 4.895788 7.966439 6.310736 5.522879 45 H 9.241554 9.551479 2.739010 10.604800 10.885628 46 H 7.313470 6.601695 2.664369 8.576651 7.966118 47 H 11.237177 11.178207 4.653451 12.602201 12.552808 48 H 9.734385 8.808990 4.626269 10.970982 10.142657 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043304 8.835298 0.000000 24 C 7.775682 2.538228 9.791870 0.000000 25 C 2.087990 7.680928 5.595094 7.925391 0.000000 26 C 8.844669 3.029942 11.092069 1.398755 9.069853 27 C 7.889308 3.766730 9.742789 1.398227 7.678787 28 C 9.864762 4.410949 12.192864 2.419303 9.875372 29 C 9.015320 4.948618 10.974853 2.418631 8.610487 30 C 9.945708 5.212615 12.144159 2.795256 9.669890 31 C 11.167856 6.623558 13.418110 4.229660 10.739311 32 H 4.940910 4.218814 4.815519 5.690457 6.035510 33 H 3.203848 3.832662 6.120535 4.605641 3.871772 34 H 2.648080 4.578732 5.108106 5.994954 4.136968 35 H 6.393205 4.854221 5.749662 4.886778 6.519109 36 H 6.153586 5.777893 4.341757 6.391550 6.577656 37 H 7.003247 4.628227 5.943319 5.360809 7.591878 38 H 3.702624 5.675471 5.133694 5.598724 3.171079 39 H 4.708108 7.286801 3.369636 7.427936 4.306943 40 H 4.986896 8.486821 2.159289 9.959137 6.266780 41 H 5.781233 9.433177 2.138943 9.846519 5.544531 42 H 1.080659 6.923242 5.139257 8.155131 3.146953 43 H 7.607686 1.079181 9.805853 2.942460 8.489468 44 H 3.132015 8.509057 6.182852 8.500635 1.080530 45 H 9.029398 2.734902 11.337356 2.159061 9.482244 46 H 7.255526 4.024914 8.833446 2.140989 6.933577 47 H 10.735248 5.073700 13.185209 3.402323 10.807107 48 H 9.313848 5.888656 11.124721 3.401640 8.674941 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809182 6.133862 8.073761 7.511000 8.384839 33 H 5.709556 4.866181 6.793952 6.100011 6.965733 34 H 7.037250 6.422698 8.245249 7.725932 8.553214 35 H 6.208892 4.685928 7.148652 5.868561 7.006708 36 H 7.673303 6.362425 8.730110 7.598688 8.701635 37 H 6.500656 5.568122 7.600451 6.816503 7.742302 38 H 6.934356 5.214843 7.774866 6.282969 7.495181 39 H 8.815329 7.018262 9.696782 8.090665 9.378239 40 H 11.126208 10.208090 12.358851 11.536336 12.551062 41 H 11.224213 9.494978 12.156477 10.573955 11.864478 42 H 9.154291 8.433652 10.255822 9.616277 10.469792 43 H 2.921019 4.307788 4.254799 5.307930 5.290336 44 H 9.644608 8.103662 10.338550 8.912631 10.006166 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282775 3.277209 0.000000 34 H 9.915878 2.613038 1.778631 0.000000 35 H 8.253159 3.057151 4.231623 4.726589 0.000000 36 H 9.984707 2.502766 4.713978 4.540448 1.774279 37 H 9.057394 2.480725 4.851980 4.875153 1.772862 38 H 8.660211 4.038193 2.586019 3.467530 3.459954 39 H 10.528908 4.291893 4.529120 4.591822 3.529981 40 H 13.912175 4.480255 6.133129 4.639570 6.470637 41 H 13.013096 5.771305 6.598840 6.124997 5.566013 42 H 11.739099 4.899318 3.588777 2.548360 6.825077 43 H 6.630676 5.153877 4.677160 5.364090 5.908646 44 H 10.977157 6.968152 4.766739 5.188991 7.119655 45 H 4.581281 6.841838 5.931388 7.069468 6.667550 46 H 4.598915 5.560673 4.360301 5.905472 3.838010 47 H 2.670946 8.953426 7.691440 9.091712 8.164399 48 H 2.672875 8.037519 6.577244 8.241514 6.090449 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128708 4.680007 2.435972 0.000000 40 H 4.990794 6.172175 6.056494 4.945695 0.000000 41 H 4.505568 6.271615 4.790545 2.501493 4.290932 42 H 6.420794 7.176777 4.530113 5.371930 4.624070 43 H 6.813190 5.588189 6.670865 8.347797 9.325435 44 H 7.261055 8.340702 3.696198 4.694893 7.081786 45 H 7.979251 6.701782 7.471916 9.321983 11.165778 46 H 5.535843 4.965173 4.288184 5.996081 9.448539 47 H 9.713316 8.509007 8.810384 10.755605 13.263510 48 H 7.846731 7.236219 6.354793 8.060419 11.875656 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477864 7.589886 0.000000 44 H 5.812865 4.161989 9.319740 0.000000 45 H 11.661204 9.215318 2.264145 10.139384 0.000000 46 H 8.474621 7.866896 4.773344 7.333174 4.286455 47 H 13.207976 11.078365 4.708014 11.277621 2.455118 48 H 10.516645 10.007031 6.327849 8.855556 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987124131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000988 -0.000000763 2 9 0.000000129 -0.000000858 -0.000000177 3 9 -0.000000103 0.000000188 -0.000000104 4 8 -0.000000069 0.000000458 0.000000069 5 7 -0.000000180 -0.000000333 0.000000898 6 7 0.000000097 -0.000000150 -0.000000380 7 7 0.000000001 0.000000181 0.000001214 8 7 -0.000000087 -0.000000285 0.000001756 9 7 -0.000000236 0.000001000 0.000000102 10 6 0.000000017 -0.000000088 0.000000206 11 6 0.000000041 -0.000000036 -0.000000461 12 6 0.000000080 -0.000000584 0.000000345 13 6 -0.000000002 0.000000082 -0.000000125 14 6 0.000000071 0.000000283 -0.000000956 15 6 0.000000154 -0.000000301 -0.000000458 16 6 0.000000121 -0.000000340 -0.000000074 17 6 -0.000000076 0.000000498 0.000000060 18 6 0.000000114 -0.000000279 -0.000000530 19 6 -0.000000092 -0.000000355 -0.000000205 20 6 -0.000000132 0.000000577 0.000000063 21 6 -0.000000034 -0.000000743 0.000001105 22 6 0.000000143 -0.000000748 -0.000000598 23 6 0.000000189 0.000000195 0.000000016 24 6 0.000000030 -0.000000010 -0.000000338 25 6 -0.000000326 -0.000000246 0.000001581 26 6 0.000000078 -0.000000297 -0.000000512 27 6 -0.000000087 0.000000553 -0.000000167 28 6 -0.000000059 -0.000000093 -0.000000148 29 6 -0.000000241 0.000000769 -0.000000113 30 6 -0.000000107 0.000000507 -0.000000111 31 6 0.000000246 0.000000924 -0.000000207 32 1 0.000000177 -0.000000468 -0.000000668 33 1 -0.000000047 -0.000000438 0.000000451 34 1 0.000000040 -0.000000845 0.000000287 35 1 0.000000017 0.000000653 -0.000000789 36 1 0.000000068 0.000000443 -0.000000926 37 1 0.000000127 0.000000208 -0.000001304 38 1 -0.000000105 0.000000522 0.000000507 39 1 -0.000000107 0.000000850 0.000000180 40 1 0.000000133 -0.000000666 -0.000000206 41 1 -0.000000118 0.000000954 0.000000131 42 1 -0.000000038 -0.000000982 0.000001091 43 1 0.000000231 -0.000001083 -0.000000609 44 1 -0.000000282 0.000000329 0.000001918 45 1 0.000000174 -0.000000689 -0.000000578 46 1 -0.000000023 0.000000715 -0.000000121 47 1 0.000000118 -0.000000207 -0.000000372 48 1 -0.000000152 0.000001222 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000057 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 74 76 119 164 DE= 3.27D-11 DEPred=-1.40D-12 R=-2.34D+01 Trust test=-2.34D+01 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00182 0.00323 0.00331 0.00491 0.00649 Eigenvalues --- 0.00933 0.01062 0.01221 0.01578 0.01763 Eigenvalues --- 0.01860 0.01995 0.02046 0.02110 0.02129 Eigenvalues --- 0.02174 0.02198 0.02207 0.02215 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02384 0.02450 0.02542 Eigenvalues --- 0.02679 0.02970 0.03250 0.03974 0.04974 Eigenvalues --- 0.05168 0.05248 0.05495 0.05608 0.05690 Eigenvalues --- 0.05857 0.06154 0.06609 0.06754 0.07561 Eigenvalues --- 0.08402 0.08653 0.09427 0.09518 0.12666 Eigenvalues --- 0.14229 0.15463 0.15890 0.15987 0.16002 Eigenvalues --- 0.16003 0.16006 0.16022 0.16027 0.16040 Eigenvalues --- 0.16086 0.16172 0.16268 0.16921 0.17631 Eigenvalues --- 0.18309 0.19732 0.21909 0.22064 0.22243 Eigenvalues --- 0.22900 0.23143 0.23567 0.24148 0.24254 Eigenvalues --- 0.24519 0.24896 0.24991 0.25170 0.25511 Eigenvalues --- 0.25748 0.26006 0.26424 0.27578 0.27690 Eigenvalues --- 0.28899 0.29226 0.29617 0.30908 0.32305 Eigenvalues --- 0.32880 0.32986 0.34521 0.34662 0.34729 Eigenvalues --- 0.34789 0.34931 0.35118 0.35278 0.35475 Eigenvalues --- 0.35539 0.35606 0.35629 0.35673 0.35735 Eigenvalues --- 0.35884 0.35920 0.36057 0.36150 0.36746 Eigenvalues --- 0.38113 0.40909 0.42564 0.43041 0.43168 Eigenvalues --- 0.43576 0.44688 0.45801 0.46537 0.46952 Eigenvalues --- 0.47343 0.47658 0.48019 0.48172 0.49013 Eigenvalues --- 0.49721 0.49993 0.51460 0.52417 0.52781 Eigenvalues --- 0.53875 0.54891 0.56742 0.59140 0.63062 Eigenvalues --- 0.64834 0.68406 1.30826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.94390598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82044741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78636 R34 2.61572 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95904 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90347 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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-0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.277628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739650 -1.759693 2.566675 2 9 0 -3.543447 -1.055021 1.754644 3 9 0 -7.013402 -1.082271 -1.381419 4 8 0 -0.862330 0.244493 -1.287206 5 7 0 -2.099034 2.037832 0.691493 6 7 0 1.536904 -1.035419 0.247048 7 7 0 -1.809571 2.731371 -0.433513 8 7 0 -3.459860 3.749814 0.708008 9 7 0 8.612183 1.017400 -1.643663 10 6 0 -1.548993 -0.227370 -0.153783 11 6 0 -0.892896 -1.582421 0.254263 12 6 0 -1.400889 0.801089 0.990622 13 6 0 -3.031319 -0.457726 -0.478492 14 6 0 -0.803442 -2.536931 -0.940221 15 6 0 0.470511 -1.411098 0.874467 16 6 0 -3.957856 -0.859289 0.478591 17 6 0 -3.517291 -0.278523 -1.772416 18 6 0 2.641098 -0.991990 1.073312 19 6 0 -5.295854 -1.076215 0.211064 20 6 0 -4.853213 -0.484084 -2.093826 21 6 0 -3.086823 2.660106 1.352044 22 6 0 2.395859 -1.350504 2.367416 23 6 0 -5.720537 -0.879312 -1.091556 24 6 0 3.935185 -0.570506 0.506052 25 6 0 -2.653002 3.745243 -0.378269 26 6 0 5.119440 -0.637647 1.247367 27 6 0 3.985961 -0.089379 -0.805808 28 6 0 6.322557 -0.229877 0.699568 29 6 0 5.185196 0.320019 -1.363229 30 6 0 6.361206 0.252923 -0.611909 31 6 0 7.606809 0.675993 -1.183752 32 1 0 -1.543581 -2.021501 1.015013 33 1 0 -0.341152 1.025310 1.121044 34 1 0 -1.805788 0.414222 1.924128 35 1 0 -0.140021 -2.123263 -1.698994 36 1 0 -1.788603 -2.697623 -1.382206 37 1 0 -0.408831 -3.503364 -0.619133 38 1 0 -1.035549 1.201926 -1.363732 39 1 0 -2.814123 0.022701 -2.538477 40 1 0 -5.978576 -1.386734 0.991342 41 1 0 -5.223741 -0.343248 -3.101757 42 1 0 -3.491580 2.291180 2.283649 43 1 0 3.081590 -1.391192 3.199732 44 1 0 -2.681002 4.504531 -1.146541 45 1 0 5.108599 -1.019375 2.261944 46 1 0 3.068364 -0.041317 -1.378733 47 1 0 7.236043 -0.286094 1.280162 48 1 0 5.216750 0.693654 -2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415980 0.000000 3 F 8.726750 4.677203 0.000000 4 O 4.629849 4.257931 6.293239 0.000000 5 N 5.098591 3.575242 6.179241 2.942915 0.000000 6 N 2.557510 5.299358 8.704128 3.122248 4.781469 7 N 5.972379 4.704372 6.520909 2.794748 1.352931 8 N 7.172531 4.918219 6.351568 4.797428 2.187009 9 N 9.349651 12.790730 15.768205 9.512668 11.010195 10 C 3.871277 2.881830 5.665484 1.406701 2.479552 11 C 2.836174 3.091070 6.355013 2.390539 3.840855 12 C 3.690996 2.935886 6.377612 2.405898 1.451351 13 C 5.018801 2.367685 4.130656 2.419017 2.909610 14 C 3.909418 4.118979 6.393301 2.803602 5.026878 15 C 1.748577 4.124725 7.823433 3.031547 4.304783 16 C 5.218944 1.355860 3.584093 3.730771 3.448747 17 C 6.256446 3.611618 3.608557 2.749143 3.667124 18 C 2.536731 6.222281 9.962089 4.401698 5.638657 19 C 6.514856 2.335384 2.342223 4.862635 4.488626 20 C 7.391046 4.105140 2.351971 4.136255 4.658708 21 C 5.970916 3.764672 6.074145 4.212979 1.341372 22 C 1.717605 5.978140 10.132123 5.149376 5.873125 23 C 7.476078 3.587681 1.340415 4.990330 4.980390 24 C 3.983939 7.597609 11.121871 5.186150 6.576443 25 C 7.105427 5.327733 6.582119 4.035829 2.089622 26 C 4.709790 8.687758 12.422321 6.556203 7.718390 27 C 4.970123 8.011265 11.059076 4.883559 6.617711 28 C 6.082374 9.956510 13.524233 7.469599 8.721569 29 C 6.287466 9.370223 12.278947 6.048476 7.760977 30 C 6.764311 10.267105 13.463099 7.255038 8.744164 31 C 8.194885 11.660137 14.726885 8.480755 9.978703 32 H 2.772966 2.341069 6.045162 3.301369 4.109912 33 H 3.318768 3.870906 7.431228 2.584758 2.073611 34 H 3.408523 2.281855 6.347077 3.351356 2.059488 35 H 4.370576 4.965085 6.959015 2.509496 5.183326 36 H 4.781781 3.951892 5.468811 3.085944 5.178911 37 H 3.809038 4.631957 7.075530 3.833852 5.939645 38 H 5.231694 4.594304 6.399421 0.975981 2.460424 39 H 6.470611 4.486010 4.493739 2.329027 3.873604 40 H 6.910523 2.573425 2.606446 5.833408 5.183474 41 H 8.348620 5.187932 2.590097 4.760246 5.460960 42 H 5.864553 3.388155 6.100502 4.883942 2.130337 43 H 2.453821 6.789139 11.090142 6.193754 6.699876 44 H 8.045454 6.330031 7.073699 4.634143 3.130760 45 H 4.441694 8.666979 12.657842 7.060157 7.985161 46 H 4.893053 7.386589 10.135364 3.942134 5.942280 47 H 6.784521 10.817291 14.517733 8.512141 9.637988 48 H 7.108814 9.843583 12.398716 6.192873 8.047547 6 7 8 9 10 6 N 0.000000 7 N 5.084365 0.000000 8 N 6.933873 2.250278 0.000000 9 N 7.605815 10.630857 12.598836 0.000000 10 C 3.215022 2.983337 4.495787 10.344984 0.000000 11 C 2.490621 4.463421 5.935311 10.035324 1.559848 12 C 3.543486 2.433346 3.607523 10.356054 1.545745 13 C 4.661416 3.415411 4.392588 11.794268 1.534858 14 C 3.023469 5.387398 7.021139 10.088711 2.551157 15 C 1.293053 4.906082 6.489264 8.861457 2.556737 16 C 5.502456 4.282511 4.641601 12.885333 2.569404 17 C 5.495090 3.710583 4.731099 12.199186 2.548879 18 C 1.379798 5.995198 7.735622 6.861011 4.432523 19 C 6.832975 5.202630 5.187329 14.186498 3.859096 20 C 6.827683 4.728588 5.264751 13.556327 3.840253 21 C 6.021359 2.196512 1.319623 12.187677 3.601382 22 C 2.309339 6.495580 7.940802 7.767781 4.814533 23 C 7.381510 5.363367 5.456913 14.468214 4.325070 24 C 2.456619 6.692338 8.566951 5.386746 5.534377 25 C 6.387571 1.319986 1.353158 11.659620 4.129272 26 C 3.740778 7.885863 9.651172 4.826644 6.826385 27 C 2.828670 6.456271 8.513008 4.829999 5.574935 28 C 4.874028 8.728366 10.560952 3.505541 7.917671 29 C 4.211916 7.456927 9.528406 3.508450 6.863796 30 C 5.066707 8.540265 10.508272 2.591494 7.937998 31 C 6.466828 9.667246 11.640374 1.157089 9.257732 32 H 3.324382 4.975818 6.088880 10.928999 2.141265 33 H 2.921912 2.735608 4.161714 9.370479 2.157144 34 H 4.010941 3.305702 3.916769 11.028466 2.189817 35 H 2.789724 5.287373 7.162962 9.298812 2.822639 36 H 4.059111 5.511300 6.980798 11.047448 2.769221 37 H 3.259894 6.392844 7.979892 10.142272 3.499808 38 H 3.770656 1.950287 4.081804 9.653557 1.941775 39 H 5.273538 3.574478 4.984778 11.504373 2.711062 40 H 7.560412 6.030721 5.727856 15.020431 4.719814 41 H 7.576273 5.313131 5.863339 13.978920 4.712510 42 H 6.363935 3.225817 2.147386 12.788565 4.007221 43 H 3.351265 7.356593 8.684999 7.736101 5.834625 44 H 7.100977 2.100451 2.148387 11.829761 4.965673 45 H 4.100862 8.318333 9.928665 5.628261 7.126467 46 H 2.444743 5.689947 7.832297 5.650221 4.780701 47 H 5.840290 9.688390 11.446321 3.484482 8.901488 48 H 4.840823 7.570416 9.703655 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524820 2.530062 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507608 2.899896 3.873270 2.486674 0.000000 16 C 3.157090 3.091458 1.391305 3.844196 4.480138 17 C 3.563008 3.644050 1.393744 3.627386 4.918463 18 C 3.675400 4.422626 5.905069 4.278552 2.219603 19 C 4.432172 4.393488 2.446658 4.862193 5.814053 20 C 4.733284 4.804585 2.435015 4.684617 6.165400 21 C 4.900762 2.535536 3.615912 6.121887 5.427467 22 C 3.916007 4.576047 6.192778 4.752220 2.437116 23 C 5.060801 5.081198 2.790247 5.191188 6.517447 24 C 4.939406 5.530801 7.036634 5.330396 3.584172 25 C 5.646421 3.479898 4.221151 6.572851 6.157396 26 C 6.166607 6.682107 8.333416 6.593432 4.727560 27 C 5.211159 5.747891 7.034560 5.380238 4.114445 28 C 7.354620 7.797385 9.430521 7.667546 5.972631 29 C 6.571055 7.010603 8.300528 6.648675 5.498391 30 C 7.532645 7.944728 9.420316 7.695665 6.299093 31 C 8.911415 9.267263 10.721589 9.006359 7.714854 32 H 1.093125 2.826299 2.624749 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141508 2.579861 34 H 2.758333 1.088596 2.834573 4.233025 3.100825 35 H 2.162070 4.168412 3.552920 1.089488 2.739093 36 H 2.173475 4.245187 2.716280 1.091656 3.442573 37 H 2.164986 4.701469 4.021583 1.092158 2.716921 38 H 3.223484 2.416015 2.742479 3.769919 3.755749 39 H 3.750590 3.880420 2.126388 3.626152 4.949018 40 H 5.142540 5.073636 3.421957 5.642331 6.450191 41 H 5.617351 5.715879 3.420722 5.387349 7.026746 42 H 5.086881 2.874593 3.923997 6.397663 5.602752 43 H 4.950646 5.457003 7.195022 5.791840 3.496425 44 H 6.496965 4.463367 5.019264 7.290404 7.000798 45 H 6.353404 6.877774 8.607189 6.892682 4.856995 46 H 4.553379 5.128129 6.179803 4.627230 3.701628 47 H 8.295335 8.709901 10.418303 8.638847 6.870418 48 H 7.031989 7.427473 8.542420 6.982337 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627027 6.821506 0.000000 19 C 1.381618 2.780969 7.984095 0.000000 20 C 2.749504 1.389334 8.151897 2.420551 0.000000 21 C 3.729311 4.310811 6.798865 4.487956 4.987994 22 C 6.646702 7.297444 1.365057 7.992968 8.555841 23 C 2.360680 2.383026 8.638072 1.384177 1.383112 24 C 7.898369 7.798465 1.474481 9.249586 9.165303 25 C 4.861951 4.345265 7.250928 5.529777 5.066683 26 C 9.112488 9.156482 2.509588 10.475906 10.518600 27 C 8.083729 7.567622 2.480817 9.389354 8.941241 28 C 10.302033 10.145722 3.778048 11.659434 11.522392 29 C 9.400982 8.732638 3.759061 10.690196 10.097030 30 C 10.435959 9.960618 4.269541 11.761418 11.335893 31 C 11.783970 11.180484 5.703928 13.095589 12.546958 32 H 2.732619 3.834483 4.309852 3.952146 4.793975 33 H 4.128560 4.489983 3.600777 5.458346 5.742156 34 H 2.888391 4.132018 4.740898 4.163719 5.122276 35 H 4.573333 3.848949 4.086573 5.597075 5.005695 36 H 3.398190 2.998778 5.344248 4.179508 3.846816 37 H 4.559793 4.625168 4.298073 5.519354 5.571652 38 H 4.022765 2.918526 4.926478 5.081349 4.236770 39 H 3.344956 1.082604 6.620729 3.863493 2.147658 40 H 2.150447 3.863213 8.629097 1.082296 3.405800 41 H 3.832448 2.164095 8.927920 3.393703 1.083075 42 H 3.660752 4.801635 7.060727 4.346305 5.358957 43 H 7.565800 8.336997 2.207954 8.900164 9.581529 44 H 5.748215 4.895784 7.966445 6.310726 5.522873 45 H 9.241568 9.551486 2.739007 10.604809 10.885631 46 H 7.313446 6.601674 2.664368 8.576632 7.966102 47 H 11.237189 11.178214 4.653450 12.602210 12.552812 48 H 9.734367 8.808975 4.626268 10.970967 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868462 0.000000 23 C 5.043324 8.835293 0.000000 24 C 7.775676 2.538227 9.791868 0.000000 25 C 2.087990 7.680913 5.595092 7.925396 0.000000 26 C 8.844709 3.029945 11.092072 1.398755 9.069909 27 C 7.889250 3.766724 9.742780 1.398226 7.678734 28 C 9.864793 4.410950 12.192867 2.419302 9.875422 29 C 9.015265 4.948612 10.974845 2.418631 8.610438 30 C 9.945697 5.212613 12.144156 2.795255 9.669893 31 C 11.167843 6.623555 13.418108 4.229660 10.739311 32 H 4.940913 4.218817 4.815516 5.690457 6.035510 33 H 3.203845 3.832645 6.120537 4.605638 3.871773 34 H 2.648079 4.578711 5.108116 5.994947 4.136967 35 H 6.393207 4.854229 5.749657 4.886776 6.519107 36 H 6.153597 5.777898 4.341756 6.391548 6.577659 37 H 7.003252 4.628236 5.943320 5.360800 7.591879 38 H 3.702627 5.675468 5.133687 5.598733 3.171080 39 H 4.708123 7.286796 3.369636 7.427934 4.306945 40 H 4.986908 8.486816 2.159289 9.959135 6.266774 41 H 5.781254 9.433171 2.138943 9.846515 5.544533 42 H 1.080659 6.923209 5.139288 8.155117 3.146954 43 H 7.607646 1.079181 9.805846 2.942458 8.489440 44 H 3.132015 8.509045 6.182844 8.500646 1.080530 45 H 9.029475 2.734909 11.337362 2.159060 9.482339 46 H 7.255422 4.024906 8.833430 2.140989 6.933469 47 H 10.735306 5.073704 13.185216 3.402323 10.807186 48 H 9.313761 5.888649 11.124710 3.401640 8.674852 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717929 3.720104 2.452916 2.454208 1.434406 32 H 6.809176 6.133866 8.073756 7.511004 8.384839 33 H 5.709592 4.866128 6.793979 6.099965 6.965724 34 H 7.037273 6.422657 8.245265 7.725894 8.553203 35 H 6.208866 4.685957 7.148631 5.868586 7.006709 36 H 7.673278 6.362449 8.730089 7.598710 8.701635 37 H 6.500611 5.568154 7.600413 6.816530 7.742297 38 H 6.934389 5.214817 7.774895 6.282948 7.495188 39 H 8.815332 7.018251 9.696786 8.090656 9.378237 40 H 11.126214 10.208079 12.358856 11.536326 12.551060 41 H 11.224212 9.494970 12.156477 10.573948 11.864475 42 H 9.154320 8.433590 10.255844 9.616218 10.469773 43 H 2.921026 4.307778 4.254802 5.307920 5.290331 44 H 9.644671 8.103611 10.338608 8.912585 10.006175 45 H 1.084067 3.396514 2.130263 3.865453 3.383312 46 H 3.385102 1.082838 3.865832 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146346 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282765 3.277214 0.000000 34 H 9.915867 2.613042 1.778631 0.000000 35 H 8.253162 3.057151 4.231617 4.726587 0.000000 36 H 9.984710 2.502765 4.713979 4.540454 1.774279 37 H 9.057390 2.480728 4.851978 4.875156 1.772862 38 H 8.660217 4.038193 2.586020 3.467531 3.459950 39 H 10.528907 4.291891 4.529118 4.591827 3.529974 40 H 13.912173 4.480253 6.133133 4.639579 6.470634 41 H 13.013094 5.771300 6.598839 6.125005 5.566005 42 H 11.739078 4.899322 3.588771 2.548357 6.825080 43 H 6.630671 5.153881 4.677135 5.364061 5.908657 44 H 10.977165 6.968151 4.766741 5.188991 7.119652 45 H 4.581283 6.841826 5.931456 7.069516 6.667504 46 H 4.598917 5.560681 4.360204 5.905401 3.838072 47 H 2.670946 8.953420 7.691487 9.091745 8.164366 48 H 2.672875 8.037527 6.577174 8.241459 6.090493 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971638 4.804889 0.000000 39 H 3.128708 4.680005 2.435964 0.000000 40 H 4.990795 6.172180 6.056488 4.945694 0.000000 41 H 4.505565 6.271611 4.790537 2.501492 4.290932 42 H 6.420809 7.176785 4.530117 5.371950 4.624095 43 H 6.813200 5.588206 6.670855 8.347788 9.325428 44 H 7.261056 8.340702 3.696199 4.694892 7.081775 45 H 7.979206 6.701705 7.471965 9.321989 11.165788 46 H 5.535892 4.965244 4.288121 5.996062 9.448519 47 H 9.713284 8.508951 8.810427 10.755612 13.263520 48 H 7.846769 7.236270 6.354751 8.060406 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240448 0.000000 43 H 10.477856 7.589838 0.000000 44 H 5.812861 4.161990 9.319716 0.000000 45 H 11.661204 9.215385 2.264168 10.139487 0.000000 46 H 8.474608 7.866795 4.773330 7.333066 4.286453 47 H 13.207978 11.078413 4.708022 11.277710 2.455120 48 H 10.516635 10.006943 6.327836 8.855466 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481683 4.293709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748970 0.0629331 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994739720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1285 578. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000001233 -0.000000866 2 9 0.000000033 -0.000000785 -0.000000416 3 9 -0.000000362 0.000000119 -0.000000197 4 8 0.000000081 0.000000267 -0.000000476 5 7 -0.000000691 -0.000000632 0.000000951 6 7 0.000000312 -0.000000065 -0.000000727 7 7 0.000000703 0.000000520 0.000001297 8 7 -0.000000280 0.000000144 0.000001699 9 7 0.000000022 0.000001033 -0.000000062 10 6 0.000000011 -0.000000143 0.000000479 11 6 -0.000000097 -0.000000171 -0.000000182 12 6 0.000000041 -0.000000633 0.000000306 13 6 -0.000000101 0.000000039 -0.000000424 14 6 0.000000161 0.000000166 -0.000001050 15 6 0.000000167 -0.000000012 -0.000000128 16 6 0.000000039 -0.000000426 0.000000442 17 6 -0.000000123 0.000000536 -0.000000019 18 6 -0.000000292 -0.000000367 -0.000000518 19 6 0.000000051 -0.000000369 -0.000000025 20 6 -0.000000205 0.000000613 0.000000038 21 6 0.000000415 -0.000000889 0.000000975 22 6 0.000000191 -0.000000795 -0.000000371 23 6 0.000000581 0.000000350 -0.000000022 24 6 -0.000000037 0.000000062 -0.000000339 25 6 -0.000000922 -0.000000551 0.000001805 26 6 0.000000465 -0.000000257 -0.000000159 27 6 -0.000000019 0.000000557 -0.000000717 28 6 0.000000010 -0.000000173 0.000000025 29 6 -0.000000048 0.000000788 -0.000000109 30 6 0.000000069 0.000000637 -0.000000491 31 6 -0.000000633 0.000000723 0.000000248 32 1 0.000000309 -0.000000390 -0.000000762 33 1 -0.000000016 -0.000000400 0.000000550 34 1 -0.000000046 -0.000000909 0.000000288 35 1 0.000000014 0.000000645 -0.000000837 36 1 0.000000114 0.000000508 -0.000000867 37 1 0.000000028 0.000000310 -0.000001262 38 1 -0.000000080 0.000000670 0.000000559 39 1 -0.000000079 0.000000812 0.000000201 40 1 0.000000139 -0.000000693 -0.000000153 41 1 -0.000000140 0.000000958 0.000000078 42 1 -0.000000049 -0.000000801 0.000000991 43 1 0.000000199 -0.000001150 -0.000000652 44 1 -0.000000234 0.000000258 0.000001944 45 1 0.000000203 -0.000000557 -0.000000658 46 1 0.000000113 0.000000735 -0.000000102 47 1 0.000000057 -0.000000219 -0.000000292 48 1 -0.000000276 0.000001168 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000135 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 74 76 119 165 DE= 1.00D-11 DEPred=-4.28D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00223 0.00321 0.00330 0.00476 0.00645 Eigenvalues --- 0.00916 0.01055 0.01221 0.01580 0.01756 Eigenvalues --- 0.01860 0.01996 0.02045 0.02111 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02319 0.02383 0.02437 0.02542 Eigenvalues --- 0.02672 0.02969 0.03238 0.03974 0.04973 Eigenvalues --- 0.05164 0.05240 0.05495 0.05608 0.05690 Eigenvalues --- 0.05858 0.06165 0.06611 0.06771 0.07542 Eigenvalues --- 0.08353 0.08617 0.09266 0.09466 0.12688 Eigenvalues --- 0.14236 0.15479 0.15797 0.15987 0.16002 Eigenvalues --- 0.16003 0.16005 0.16023 0.16027 0.16039 Eigenvalues --- 0.16072 0.16157 0.16235 0.16935 0.17646 Eigenvalues --- 0.18262 0.19732 0.21918 0.22069 0.22249 Eigenvalues --- 0.22891 0.23156 0.23523 0.24146 0.24260 Eigenvalues --- 0.24498 0.24895 0.24980 0.25152 0.25486 Eigenvalues --- 0.25744 0.26006 0.26428 0.27508 0.27680 Eigenvalues --- 0.28902 0.29301 0.29652 0.30870 0.32280 Eigenvalues --- 0.32861 0.33004 0.34515 0.34657 0.34721 Eigenvalues --- 0.34790 0.34938 0.35120 0.35276 0.35477 Eigenvalues --- 0.35541 0.35604 0.35629 0.35670 0.35734 Eigenvalues --- 0.35882 0.35925 0.36055 0.36142 0.36697 Eigenvalues --- 0.38213 0.41025 0.42662 0.43013 0.43138 Eigenvalues --- 0.43581 0.44697 0.45808 0.46536 0.46940 Eigenvalues --- 0.47334 0.47525 0.48000 0.48170 0.48899 Eigenvalues --- 0.49711 0.49994 0.51460 0.52400 0.52812 Eigenvalues --- 0.53870 0.54999 0.56742 0.59459 0.63482 Eigenvalues --- 0.65139 0.68842 1.30804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.09455842D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23451529D-03 Quartic linear search produced a step of -0.63279. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78636 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95904 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90347 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21026 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 0.00000 1.92387 A58 2.11093 0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 -0.00000 -0.00000 -0.00000 -0.00001 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 0.00000 -0.00479 D4 3.13124 0.00000 0.00001 0.00000 0.00001 3.13124 D5 -2.79979 0.00000 0.00001 0.00000 0.00001 -2.79978 D6 -0.71855 0.00000 0.00001 0.00000 0.00001 -0.71854 D7 1.40386 -0.00000 0.00001 0.00000 0.00001 1.40387 D8 3.11045 -0.00000 -0.00000 -0.00000 -0.00001 3.11045 D9 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D10 -0.99009 -0.00000 -0.00001 -0.00000 -0.00001 -0.99010 D11 1.09652 -0.00000 -0.00001 -0.00000 -0.00001 1.09651 D12 -3.12424 -0.00000 -0.00001 -0.00000 -0.00001 -3.12425 D13 2.11076 -0.00000 -0.00001 -0.00000 -0.00001 2.11075 D14 -2.08581 0.00000 -0.00001 -0.00000 -0.00001 -2.08582 D15 -0.02339 0.00000 -0.00001 -0.00000 -0.00001 -0.02340 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D19 0.03582 0.00000 0.00000 0.00000 0.00001 0.03582 D20 -0.00602 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D26 0.00777 0.00000 -0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00703 -0.00000 -0.00000 0.00000 -0.00000 -0.00703 D29 3.13829 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 -0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 0.00000 -0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 -0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 -0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 -0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 0.00000 -0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 -0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 0.00000 -0.00000 -0.00000 -0.00000 -0.87450 D39 1.17676 0.00000 -0.00000 0.00000 -0.00000 1.17675 D40 -0.90888 -0.00000 -0.00000 0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 -0.00000 0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 -0.00000 0.00000 -0.00000 -3.05642 D43 1.14113 -0.00000 -0.00000 0.00000 -0.00000 1.14113 D44 -0.96058 -0.00000 -0.00000 0.00000 -0.00000 -0.96058 D45 -0.94714 0.00000 -0.00000 0.00000 -0.00000 -0.94714 D46 -3.03278 -0.00000 -0.00000 0.00000 -0.00000 -3.03278 D47 1.14870 -0.00000 -0.00000 0.00000 -0.00000 1.14870 D48 -3.08334 -0.00000 -0.00000 0.00000 0.00000 -3.08334 D49 0.06542 -0.00000 -0.00000 0.00000 -0.00000 0.06541 D50 1.14233 0.00000 -0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 -0.00000 0.00000 -0.00000 -1.99211 D52 -0.97507 0.00000 0.00000 0.00000 0.00000 -0.97507 D53 2.17369 0.00000 -0.00000 0.00000 -0.00000 2.17369 D54 1.12244 0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07044 0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01871 -0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06167 0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02952 D63 1.94780 0.00000 0.00001 0.00001 0.00002 1.94782 D64 -1.22016 0.00000 0.00001 0.00000 0.00001 -1.22014 D65 -2.15829 0.00000 0.00001 0.00001 0.00002 -2.15827 D66 0.95694 -0.00000 0.00001 0.00001 0.00001 0.95695 D67 -0.09076 0.00000 0.00001 0.00001 0.00002 -0.09074 D68 3.02447 -0.00000 0.00001 0.00000 0.00001 3.02449 D69 0.00246 -0.00000 -0.00000 0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 -0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 0.00000 0.00543 D75 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 -0.00000 0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 -0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 -0.00001 -0.00000 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02255 -0.00000 -0.00006 0.00000 -0.00006 -3.02261 D90 0.12000 -0.00000 -0.00006 -0.00000 -0.00006 0.11994 D91 0.12575 -0.00000 -0.00006 -0.00000 -0.00006 0.12568 D92 -3.01489 -0.00000 -0.00006 -0.00000 -0.00007 -3.01496 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00001 -0.00000 -0.00001 -3.13489 D102 0.01528 -0.00000 -0.00001 -0.00000 -0.00001 0.01527 D103 0.00576 -0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00001 -0.00000 -0.00001 -3.12728 D105 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00001 0.00000 0.00001 -0.00428 D107 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00001 0.00000 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.082015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759730 2.566662 2 9 0 -3.543447 -1.055023 1.754643 3 9 0 -7.013404 -1.082259 -1.381418 4 8 0 -0.862331 0.244497 -1.287205 5 7 0 -2.099032 2.037831 0.691500 6 7 0 1.536903 -1.035411 0.247047 7 7 0 -1.809559 2.731379 -0.433498 8 7 0 -3.459866 3.749808 0.708010 9 7 0 8.612182 1.017401 -1.643667 10 6 0 -1.548993 -0.227369 -0.153782 11 6 0 -0.892897 -1.582420 0.254260 12 6 0 -1.400889 0.801086 0.990626 13 6 0 -3.031319 -0.457723 -0.478491 14 6 0 -0.803445 -2.536929 -0.940226 15 6 0 0.470512 -1.411102 0.874463 16 6 0 -3.957856 -0.859287 0.478592 17 6 0 -3.517292 -0.278514 -1.772414 18 6 0 2.641099 -0.991997 1.073308 19 6 0 -5.295855 -1.076210 0.211064 20 6 0 -4.853215 -0.484072 -2.093824 21 6 0 -3.086830 2.660098 1.352044 22 6 0 2.395865 -1.350537 2.367407 23 6 0 -5.720538 -0.879302 -1.091555 24 6 0 3.935185 -0.570504 0.506051 25 6 0 -2.652996 3.745246 -0.378257 26 6 0 5.119432 -0.637595 1.247384 27 6 0 3.985970 -0.089424 -0.805825 28 6 0 6.322549 -0.229825 0.699585 29 6 0 5.185204 0.319975 -1.363247 30 6 0 6.361206 0.252926 -0.611910 31 6 0 7.606808 0.675996 -1.183754 32 1 0 -1.543580 -2.021501 1.015010 33 1 0 -0.341153 1.025306 1.121053 34 1 0 -1.805791 0.414216 1.924129 35 1 0 -0.140021 -2.123262 -1.698998 36 1 0 -1.788606 -2.697616 -1.382211 37 1 0 -0.408839 -3.503364 -0.619139 38 1 0 -1.035543 1.201932 -1.363725 39 1 0 -2.814124 0.022710 -2.538475 40 1 0 -5.978576 -1.386730 0.991342 41 1 0 -5.223743 -0.343232 -3.101754 42 1 0 -3.491597 2.291166 2.283643 43 1 0 3.081599 -1.391246 3.199719 44 1 0 -2.680990 4.504538 -1.146525 45 1 0 5.108585 -1.019279 2.261977 46 1 0 3.068379 -0.041398 -1.378763 47 1 0 7.236028 -0.286003 1.280193 48 1 0 5.216763 0.693573 -2.380265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629858 4.257931 6.293239 0.000000 5 N 5.098614 3.575242 6.179239 2.942915 0.000000 6 N 2.557510 5.299357 8.704128 3.122245 4.781462 7 N 5.972397 4.704378 6.520919 2.794752 1.352932 8 N 7.172559 4.918214 6.351552 4.797425 2.187009 9 N 9.349652 12.790730 15.768205 9.512668 11.010195 10 C 3.871288 2.881831 5.665485 1.406701 2.479552 11 C 2.836172 3.091070 6.355015 2.390539 3.840854 12 C 3.691017 2.935885 6.377610 2.405900 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909609 14 C 3.909407 4.118978 6.393302 2.803603 5.026878 15 C 1.748577 4.124727 7.823434 3.031548 4.304784 16 C 5.218953 1.355860 3.584093 3.730771 3.448746 17 C 6.256453 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222282 9.962091 4.401700 5.638659 19 C 6.514863 2.335384 2.342223 4.862634 4.488624 20 C 7.391052 4.105140 2.351971 4.136255 4.658706 21 C 5.970945 3.764665 6.074127 4.212975 1.341372 22 C 1.717605 5.978146 10.132127 5.149384 5.873142 23 C 7.476084 3.587680 1.340415 4.990329 4.980387 24 C 3.983940 7.597610 11.121872 5.186150 6.576441 25 C 7.105449 5.327734 6.582119 4.035828 2.089622 26 C 4.709789 8.687752 12.422320 6.556197 7.718363 27 C 4.970125 8.011273 11.059080 4.883569 6.617737 28 C 6.082374 9.956504 13.524232 7.469593 8.721546 29 C 6.287468 9.370230 12.278950 6.048484 7.760999 30 C 6.764312 10.267105 13.463099 7.255038 8.744163 31 C 8.194886 11.660137 14.726885 8.480755 9.978703 32 H 2.772963 2.341069 6.045164 3.301370 4.109910 33 H 3.318790 3.870904 7.431226 2.584762 2.073611 34 H 3.408547 2.281850 6.347071 3.351357 2.059488 35 H 4.370566 4.965086 6.959018 2.509499 5.183329 36 H 4.781772 3.951890 5.468811 3.085942 5.178909 37 H 3.809020 4.631953 7.075528 3.833853 5.939644 38 H 5.231703 4.594306 6.399427 0.975981 2.460424 39 H 6.470616 4.486010 4.493739 2.329025 3.873603 40 H 6.910530 2.573425 2.606446 5.833408 5.183473 41 H 8.348626 5.187932 2.590097 4.760245 5.460958 42 H 5.864586 3.388143 6.100475 4.883938 2.130337 43 H 2.453820 6.789148 11.090148 6.193765 6.699901 44 H 8.045474 6.330034 7.073704 4.634141 3.130760 45 H 4.441693 8.666968 12.657840 7.060147 7.985116 46 H 4.893056 7.386604 10.135371 3.942156 5.942333 47 H 6.784520 10.817281 14.517731 8.512131 9.637952 48 H 7.108816 9.843594 12.398720 6.192886 8.047585 6 7 8 9 10 6 N 0.000000 7 N 5.084354 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630848 12.598841 0.000000 10 C 3.215019 2.983341 4.495783 10.344983 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543480 2.433346 3.607523 10.356056 1.545745 13 C 4.661414 3.415420 4.392580 11.794268 1.534859 14 C 3.023475 5.387402 7.021134 10.088712 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502455 4.282519 4.641593 12.885333 2.569405 17 C 5.495089 3.710593 4.731087 12.199185 2.548880 18 C 1.379798 5.995193 7.735627 6.861011 4.432524 19 C 6.832974 5.202639 5.187318 14.186498 3.859096 20 C 6.827683 4.728599 5.264735 13.556326 3.840253 21 C 6.021355 2.196512 1.319623 12.187684 3.601378 22 C 2.309339 6.495590 7.940825 7.767782 4.814540 23 C 7.381509 5.363377 5.456898 14.468213 4.325070 24 C 2.456619 6.692329 8.566952 5.386746 5.534377 25 C 6.387561 1.319986 1.353158 11.659615 4.129271 26 C 3.740781 7.885827 9.651144 4.826644 6.826378 27 C 2.828667 6.456292 8.513042 4.829998 5.574944 28 C 4.874030 8.728332 10.560928 3.505542 7.917664 29 C 4.211914 7.456944 9.528436 3.508450 6.863803 30 C 5.066707 8.540255 10.508274 2.591494 7.937997 31 C 6.466827 9.667236 11.640377 1.157089 9.257732 32 H 3.324382 4.975820 6.088876 10.928998 2.141265 33 H 2.921906 2.735604 4.161717 9.370482 2.157145 34 H 4.010938 3.305702 3.916770 11.028470 2.189816 35 H 2.789728 5.287379 7.162961 9.298812 2.822641 36 H 4.059115 5.511304 6.980789 11.047447 2.769218 37 H 3.259905 6.392847 7.979887 10.142278 3.499807 38 H 3.770645 1.950290 4.081802 9.653549 1.941776 39 H 5.273536 3.574487 4.984767 11.504371 2.711061 40 H 7.560412 6.030729 5.727845 15.020431 4.719814 41 H 7.576273 5.313142 5.863322 13.978919 4.712511 42 H 6.363934 3.225817 2.147385 12.788578 4.007215 43 H 3.351265 7.356611 8.685035 7.736105 5.834635 44 H 7.100965 2.100451 2.148387 11.829751 4.965672 45 H 4.100868 8.318278 9.928614 5.628260 7.126455 46 H 2.444737 5.689999 7.832359 5.650220 4.780720 47 H 5.840293 9.688342 11.446280 3.484483 8.901478 48 H 4.840819 7.570453 9.703706 3.489457 7.181978 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507608 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091456 1.391306 3.844195 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918464 18 C 3.675400 4.422629 5.905070 4.278553 2.219603 19 C 4.432173 4.393486 2.446658 4.862193 5.814055 20 C 4.733285 4.804583 2.435015 4.684618 6.165401 21 C 4.900758 2.535536 3.615902 6.121882 5.427470 22 C 3.916007 4.576062 6.192784 4.752214 2.437116 23 C 5.060802 5.081196 2.790246 5.191189 6.517449 24 C 4.939407 5.530801 7.036634 5.330399 3.584173 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166611 6.682089 8.333411 6.593449 4.727562 27 C 5.211157 5.747912 7.034567 5.380226 4.114444 28 C 7.354623 7.797370 9.430517 7.667561 5.972632 29 C 6.571053 7.010621 8.300534 6.648666 5.498390 30 C 7.532646 7.944729 9.420316 7.695667 6.299093 31 C 8.911415 9.267264 10.721589 9.006361 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758332 1.088596 2.834569 4.233023 3.100828 35 H 2.162070 4.168414 3.552923 1.089488 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416014 2.742484 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949019 40 H 5.142540 5.073634 3.421957 5.642331 6.450193 41 H 5.617353 5.715878 3.420722 5.387351 7.026748 42 H 5.086876 2.874594 3.923982 6.397655 5.602757 43 H 4.950645 5.457024 7.195031 5.791830 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000797 45 H 6.353412 6.877741 8.607181 6.892711 4.857000 46 H 4.553374 5.128171 6.179816 4.627203 3.701626 47 H 8.295339 8.709876 10.418295 8.638868 6.870420 48 H 7.031985 7.427502 8.542429 6.982318 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749504 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310798 6.798872 4.487941 4.987978 22 C 6.646707 7.297450 1.365057 7.992973 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798466 1.474481 9.249587 9.165304 25 C 4.861951 4.345265 7.250927 5.529778 5.066682 26 C 9.112483 9.156480 2.509589 10.475903 10.518599 27 C 8.083736 7.567627 2.480818 9.389360 8.941246 28 C 10.302028 10.145719 3.778048 11.659431 11.522390 29 C 9.400988 8.732642 3.759061 10.690200 10.097034 30 C 10.435959 9.960618 4.269542 11.761418 11.335893 31 C 11.783970 11.180483 5.703928 13.095589 12.546958 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128558 4.489984 3.600780 5.458344 5.742156 34 H 2.888386 4.132015 4.740902 4.163714 5.122272 35 H 4.573335 3.848953 4.086572 5.597077 5.005699 36 H 3.398189 2.998777 5.344249 4.179507 3.846817 37 H 4.559790 4.625168 4.298077 5.519351 5.571651 38 H 4.022769 2.918532 4.926474 5.081353 4.236777 39 H 3.344956 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393703 1.083075 42 H 3.660732 4.801616 7.060738 4.346280 5.358933 43 H 7.565808 8.337004 2.207954 8.900171 9.581536 44 H 5.748218 4.895787 7.966441 6.310731 5.522877 45 H 9.241560 9.551482 2.739009 10.604804 10.885629 46 H 7.313459 6.601685 2.664369 8.576642 7.966111 47 H 11.237182 11.178209 4.653450 12.602204 12.552809 48 H 9.734376 8.808982 4.626268 10.970974 10.142651 21 22 23 24 25 21 C 0.000000 22 C 6.868486 0.000000 23 C 5.043307 8.835297 0.000000 24 C 7.775679 2.538228 9.791869 0.000000 25 C 2.087990 7.680928 5.595092 7.925391 0.000000 26 C 8.844686 3.029943 11.092070 1.398755 9.069875 27 C 7.889282 3.766728 9.742784 1.398227 7.678761 28 C 9.864775 4.410949 12.192865 2.419302 9.875390 29 C 9.015294 4.948616 10.974848 2.418631 8.610462 30 C 9.945701 5.212614 12.144157 2.795255 9.669887 31 C 11.167848 6.623557 13.418108 4.229660 10.739306 32 H 4.940909 4.218815 4.815518 5.690457 6.035508 33 H 3.203849 3.832661 6.120536 4.605638 3.871772 34 H 2.648080 4.578728 5.108110 5.994949 4.136968 35 H 6.393205 4.854222 5.749660 4.886779 6.519109 36 H 6.153587 5.777893 4.341755 6.391550 6.577656 37 H 7.003246 4.628227 5.943318 5.360808 7.591878 38 H 3.702625 5.675473 5.133692 5.598725 3.171080 39 H 4.708112 7.286800 3.369636 7.427934 4.306944 40 H 4.986895 8.486821 2.159289 9.959136 6.266775 41 H 5.781237 9.433176 2.138943 9.846516 5.544532 42 H 1.080659 6.923238 5.139262 8.155126 3.146953 43 H 7.607681 1.079181 9.805852 2.942460 8.489467 44 H 3.132015 8.509058 6.182848 8.500638 1.080530 45 H 9.029432 2.734904 11.337358 2.159061 9.482283 46 H 7.255480 4.024911 8.833438 2.140989 6.933528 47 H 10.735273 5.073701 13.185211 3.402323 10.807137 48 H 9.313808 5.888653 11.124715 3.401640 8.674897 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809180 6.133864 8.073759 7.511002 8.384839 33 H 5.709569 4.866156 6.793961 6.099988 6.965726 34 H 7.037258 6.422678 8.245253 7.725913 8.553206 35 H 6.208883 4.685942 7.148644 5.868574 7.006710 36 H 7.673294 6.362437 8.730103 7.598699 8.701637 37 H 6.500640 5.568139 7.600439 6.816519 7.742304 38 H 6.934368 5.214829 7.774875 6.282956 7.495180 39 H 8.815329 7.018256 9.696782 8.090659 9.378237 40 H 11.126210 10.208085 12.358853 11.536331 12.551060 41 H 11.224212 9.494974 12.156476 10.573951 11.864476 42 H 9.154305 8.433625 10.255833 9.616251 10.469784 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644631 8.103636 10.338570 8.912606 10.006164 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282767 3.277211 0.000000 34 H 9.915870 2.613038 1.778631 0.000000 35 H 8.253162 3.057151 4.231621 4.726588 0.000000 36 H 9.984710 2.502766 4.713979 4.540449 1.774279 37 H 9.057397 2.480725 4.851979 4.875154 1.772862 38 H 8.660209 4.038193 2.586019 3.467530 3.459954 39 H 10.528906 4.291891 4.529120 4.591824 3.529978 40 H 13.912173 4.480255 6.133131 4.639573 6.470636 41 H 13.013094 5.771302 6.598840 6.125001 5.566009 42 H 11.739089 4.899316 3.588777 2.548359 6.825076 43 H 6.630674 5.153878 4.677158 5.364084 5.908647 44 H 10.977154 6.968151 4.766739 5.188991 7.119655 45 H 4.581281 6.841834 5.931415 7.069487 6.667532 46 H 4.598915 5.560677 4.360257 5.905439 3.838039 47 H 2.670946 8.953424 7.691458 9.091724 8.164386 48 H 2.672875 8.037522 6.577211 8.241487 6.090470 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680005 2.435970 0.000000 40 H 4.990795 6.172177 6.056492 4.945694 0.000000 41 H 4.505566 6.271612 4.790543 2.501493 4.290932 42 H 6.420795 7.176777 4.530114 5.371935 4.624071 43 H 6.813191 5.588190 6.670866 8.347795 9.325435 44 H 7.261055 8.340702 3.696198 4.694894 7.081779 45 H 7.979234 6.701752 7.471935 9.321985 11.165782 46 H 5.535865 4.965207 4.288154 5.996071 9.448530 47 H 9.713304 8.508987 8.810399 10.755607 13.263514 48 H 7.846749 7.236246 6.354771 8.060411 11.875649 41 42 43 44 45 41 H 0.000000 42 H 6.240424 0.000000 43 H 10.477863 7.589879 0.000000 44 H 5.812864 4.161989 9.319740 0.000000 45 H 11.661204 9.215349 2.264154 10.139425 0.000000 46 H 8.474614 7.866852 4.773339 7.333124 4.286454 47 H 13.207976 11.078387 4.708017 11.277655 2.455118 48 H 10.516639 10.006992 6.327844 8.855511 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990175074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000002 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2165 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1363 246. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000001074 -0.000000672 2 9 0.000000078 -0.000000820 -0.000000362 3 9 -0.000000201 0.000000171 -0.000000143 4 8 0.000000009 0.000000371 -0.000000131 5 7 -0.000000310 -0.000000596 0.000001020 6 7 0.000000190 -0.000000121 -0.000000387 7 7 0.000000250 0.000000231 0.000001186 8 7 0.000000128 -0.000000227 0.000001579 9 7 -0.000000089 0.000001051 0.000000025 10 6 0.000000031 -0.000000105 0.000000278 11 6 -0.000000010 -0.000000115 -0.000000422 12 6 0.000000043 -0.000000503 0.000000308 13 6 -0.000000060 0.000000039 -0.000000137 14 6 0.000000096 0.000000238 -0.000000975 15 6 0.000000357 -0.000000174 -0.000000491 16 6 0.000000097 -0.000000419 0.000000273 17 6 -0.000000123 0.000000536 -0.000000061 18 6 -0.000000238 -0.000000345 -0.000000566 19 6 -0.000000049 -0.000000335 -0.000000218 20 6 -0.000000180 0.000000584 0.000000036 21 6 0.000000037 -0.000000622 0.000000949 22 6 0.000000202 -0.000000759 -0.000000551 23 6 0.000000345 0.000000229 0.000000081 24 6 -0.000000008 -0.000000003 -0.000000319 25 6 -0.000000813 -0.000000149 0.000001825 26 6 0.000000377 -0.000000270 -0.000000402 27 6 -0.000000011 0.000000638 -0.000000464 28 6 -0.000000023 0.000000015 -0.000000445 29 6 0.000000115 0.000000764 0.000000073 30 6 0.000000055 0.000000578 -0.000000248 31 6 -0.000000490 0.000000687 0.000000139 32 1 0.000000175 -0.000000458 -0.000000666 33 1 0.000000026 -0.000000433 0.000000483 34 1 -0.000000016 -0.000000894 0.000000314 35 1 0.000000030 0.000000671 -0.000000805 36 1 0.000000051 0.000000460 -0.000000918 37 1 0.000000101 0.000000242 -0.000001292 38 1 -0.000000112 0.000000602 0.000000539 39 1 -0.000000068 0.000000846 0.000000168 40 1 0.000000148 -0.000000666 -0.000000198 41 1 -0.000000117 0.000000957 0.000000116 42 1 -0.000000047 -0.000000962 0.000001100 43 1 0.000000216 -0.000001102 -0.000000624 44 1 -0.000000243 0.000000257 0.000001952 45 1 0.000000157 -0.000000684 -0.000000575 46 1 -0.000000014 0.000000709 -0.000000097 47 1 0.000000022 -0.000000225 -0.000000359 48 1 -0.000000227 0.000001186 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000084 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 74 76 119 166 DE= -3.00D-11 DEPred=-2.08D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00321 0.00329 0.00488 0.00654 Eigenvalues --- 0.00946 0.01077 0.01221 0.01580 0.01779 Eigenvalues --- 0.01861 0.01994 0.02045 0.02111 0.02129 Eigenvalues --- 0.02174 0.02198 0.02206 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02384 0.02459 0.02542 Eigenvalues --- 0.02694 0.02969 0.03244 0.03974 0.04974 Eigenvalues --- 0.05167 0.05257 0.05495 0.05608 0.05690 Eigenvalues --- 0.05857 0.06169 0.06606 0.06744 0.07599 Eigenvalues --- 0.08387 0.08620 0.09255 0.09466 0.12680 Eigenvalues --- 0.14241 0.15477 0.15841 0.15987 0.16002 Eigenvalues --- 0.16003 0.16004 0.16025 0.16029 0.16038 Eigenvalues --- 0.16089 0.16161 0.16231 0.16956 0.17642 Eigenvalues --- 0.18262 0.19728 0.21925 0.22060 0.22250 Eigenvalues --- 0.22891 0.23158 0.23515 0.24147 0.24251 Eigenvalues --- 0.24502 0.24900 0.24972 0.25149 0.25490 Eigenvalues --- 0.25743 0.26005 0.26426 0.27475 0.27792 Eigenvalues --- 0.28903 0.29307 0.29671 0.30920 0.32266 Eigenvalues --- 0.32859 0.32999 0.34518 0.34654 0.34724 Eigenvalues --- 0.34789 0.34934 0.35119 0.35268 0.35477 Eigenvalues --- 0.35541 0.35606 0.35633 0.35673 0.35733 Eigenvalues --- 0.35881 0.35924 0.36047 0.36141 0.36674 Eigenvalues --- 0.38186 0.41144 0.42774 0.42983 0.43156 Eigenvalues --- 0.43621 0.44696 0.45765 0.46536 0.46925 Eigenvalues --- 0.47308 0.47563 0.48010 0.48170 0.48848 Eigenvalues --- 0.49717 0.50003 0.51516 0.52391 0.52802 Eigenvalues --- 0.53858 0.55007 0.56743 0.59300 0.63511 Eigenvalues --- 0.65068 0.68828 1.30879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.52762005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50560 0.49440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 0.00000 -0.00000 0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 0.00000 1.94206 A26 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 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0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.796923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759718 2.566668 2 9 0 -3.543447 -1.055020 1.754645 3 9 0 -7.013404 -1.082262 -1.381417 4 8 0 -0.862330 0.244492 -1.287206 5 7 0 -2.099032 2.037831 0.691494 6 7 0 1.536903 -1.035415 0.247048 7 7 0 -1.809561 2.731374 -0.433507 8 7 0 -3.459861 3.749812 0.708004 9 7 0 8.612180 1.017407 -1.643664 10 6 0 -1.548992 -0.227371 -0.153783 11 6 0 -0.892897 -1.582422 0.254263 12 6 0 -1.400888 0.801087 0.990624 13 6 0 -3.031319 -0.457725 -0.478491 14 6 0 -0.803444 -2.536932 -0.940221 15 6 0 0.470511 -1.411101 0.874466 16 6 0 -3.957856 -0.859287 0.478592 17 6 0 -3.517292 -0.278520 -1.772415 18 6 0 2.641098 -0.991995 1.073310 19 6 0 -5.295855 -1.076210 0.211065 20 6 0 -4.853215 -0.484078 -2.093824 21 6 0 -3.086826 2.660102 1.352040 22 6 0 2.395863 -1.350525 2.367411 23 6 0 -5.720538 -0.879305 -1.091555 24 6 0 3.935184 -0.570504 0.506052 25 6 0 -2.652995 3.745244 -0.378266 26 6 0 5.119436 -0.637624 1.247374 27 6 0 3.985964 -0.089397 -0.805815 28 6 0 6.322553 -0.229853 0.699575 29 6 0 5.185198 0.320004 -1.363236 30 6 0 6.361205 0.252928 -0.611908 31 6 0 7.606806 0.675999 -1.183752 32 1 0 -1.543581 -2.021501 1.015013 33 1 0 -0.341152 1.025307 1.121049 34 1 0 -1.805790 0.414219 1.924128 35 1 0 -0.140022 -2.123266 -1.698994 36 1 0 -1.788605 -2.697621 -1.382206 37 1 0 -0.408837 -3.503367 -0.619133 38 1 0 -1.035544 1.201927 -1.363729 39 1 0 -2.814123 0.022703 -2.538476 40 1 0 -5.978577 -1.386729 0.991344 41 1 0 -5.223743 -0.343240 -3.101755 42 1 0 -3.491590 2.291175 2.283642 43 1 0 3.081597 -1.391226 3.199724 44 1 0 -2.680991 4.504534 -1.146537 45 1 0 5.108593 -1.019334 2.261958 46 1 0 3.068369 -0.041350 -1.378745 47 1 0 7.236036 -0.286053 1.280175 48 1 0 5.216754 0.693624 -2.380245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415987 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629856 4.257931 6.293239 0.000000 5 N 5.098607 3.575242 6.179239 2.942915 0.000000 6 N 2.557510 5.299358 8.704128 3.122246 4.781464 7 N 5.972392 4.704376 6.520915 2.794751 1.352932 8 N 7.172551 4.918217 6.351558 4.797426 2.187009 9 N 9.349651 12.790728 15.768204 9.512665 11.010190 10 C 3.871285 2.881831 5.665485 1.406701 2.479552 11 C 2.836173 3.091070 6.355015 2.390539 3.840854 12 C 3.691011 2.935885 6.377610 2.405899 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909610 14 C 3.909410 4.118978 6.393303 2.803603 5.026878 15 C 1.748577 4.124727 7.823434 3.031548 4.304784 16 C 5.218951 1.355860 3.584093 3.730771 3.448746 17 C 6.256451 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222282 9.962090 4.401698 5.638658 19 C 6.514862 2.335384 2.342223 4.862635 4.488624 20 C 7.391051 4.105140 2.351971 4.136255 4.658707 21 C 5.970937 3.764669 6.074133 4.212977 1.341372 22 C 1.717605 5.978145 10.132126 5.149382 5.873137 23 C 7.476083 3.587680 1.340415 4.990329 4.980387 24 C 3.983940 7.597610 11.121871 5.186149 6.576440 25 C 7.105443 5.327734 6.582119 4.035829 2.089622 26 C 4.709789 8.687756 12.422321 6.556200 7.718377 27 C 4.970124 8.011268 11.059077 4.883562 6.617719 28 C 6.082374 9.956507 13.524233 7.469595 8.721556 29 C 6.287467 9.370225 12.278948 6.048478 7.760982 30 C 6.764312 10.267104 13.463099 7.255036 8.744160 31 C 8.194885 11.660135 14.726883 8.480753 9.978698 32 H 2.772964 2.341069 6.045164 3.301370 4.109911 33 H 3.318783 3.870904 7.431226 2.584761 2.073611 34 H 3.408541 2.281851 6.347072 3.351357 2.059488 35 H 4.370569 4.965086 6.959018 2.509498 5.183328 36 H 4.781775 3.951891 5.468812 3.085942 5.178910 37 H 3.809025 4.631954 7.075530 3.833853 5.939644 38 H 5.231701 4.594306 6.399425 0.975981 2.460424 39 H 6.470615 4.486010 4.493739 2.329026 3.873604 40 H 6.910528 2.573425 2.606446 5.833408 5.183473 41 H 8.348625 5.187932 2.590097 4.760245 5.460958 42 H 5.864577 3.388148 6.100484 4.883940 2.130337 43 H 2.453821 6.789145 11.090146 6.193761 6.699892 44 H 8.045468 6.330034 7.073702 4.634141 3.130760 45 H 4.441693 8.666975 12.657842 7.060153 7.985141 46 H 4.893055 7.386595 10.135367 3.942142 5.942299 47 H 6.784520 10.817286 14.517732 8.512136 9.637970 48 H 7.108815 9.843587 12.398717 6.192876 8.047558 6 7 8 9 10 6 N 0.000000 7 N 5.084356 0.000000 8 N 6.933868 2.250278 0.000000 9 N 7.605814 10.630845 12.598832 0.000000 10 C 3.215020 2.983340 4.495785 10.344982 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543482 2.433346 3.607523 10.356052 1.545745 13 C 4.661415 3.415417 4.392583 11.794266 1.534859 14 C 3.023473 5.387401 7.021136 10.088713 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556738 16 C 5.502455 4.282516 4.641597 12.885331 2.569405 17 C 5.495089 3.710590 4.731092 12.199184 2.548880 18 C 1.379797 5.995194 7.735625 6.861010 4.432524 19 C 6.832975 5.202636 5.187322 14.186497 3.859096 20 C 6.827683 4.728595 5.264741 13.556325 3.840253 21 C 6.021356 2.196512 1.319623 12.187675 3.601380 22 C 2.309339 6.495586 7.940817 7.767781 4.814538 23 C 7.381509 5.363373 5.456903 14.468212 4.325070 24 C 2.456619 6.692330 8.566949 5.386746 5.534376 25 C 6.387563 1.319986 1.353158 11.659610 4.129271 26 C 3.740780 7.885843 9.651158 4.826643 6.826382 27 C 2.828669 6.456274 8.513019 4.829998 5.574937 28 C 4.874029 8.728346 10.560939 3.505541 7.917667 29 C 4.211915 7.456927 9.528414 3.508449 6.863798 30 C 5.066707 8.540254 10.508268 2.591493 7.937996 31 C 6.466827 9.667234 11.640369 1.157089 9.257730 32 H 3.324382 4.975819 6.088878 10.928998 2.141265 33 H 2.921907 2.735606 4.161716 9.370478 2.157145 34 H 4.010939 3.305702 3.916770 11.028466 2.189816 35 H 2.789727 5.287377 7.162962 9.298813 2.822640 36 H 4.059114 5.511303 6.980793 11.047449 2.769219 37 H 3.259902 6.392846 7.979890 10.142278 3.499808 38 H 3.770648 1.950289 4.081802 9.653548 1.941775 39 H 5.273536 3.574484 4.984772 11.504370 2.711062 40 H 7.560412 6.030727 5.727849 15.020430 4.719814 41 H 7.576273 5.313138 5.863328 13.978918 4.712511 42 H 6.363934 3.225817 2.147386 12.788568 4.007218 43 H 3.351265 7.356605 8.685022 7.736102 5.834631 44 H 7.100967 2.100451 2.148387 11.829746 4.965672 45 H 4.100865 8.318306 9.928643 5.628260 7.126462 46 H 2.444741 5.689963 7.832319 5.650220 4.780708 47 H 5.840292 9.688364 11.446300 3.484482 8.901483 48 H 4.840821 7.570424 9.703670 3.489456 7.181970 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091456 1.391306 3.844196 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918464 18 C 3.675400 4.422628 5.905070 4.278552 2.219603 19 C 4.432173 4.393486 2.446658 4.862193 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165401 21 C 4.900760 2.535536 3.615906 6.121884 5.427469 22 C 3.916007 4.576057 6.192783 4.752216 2.437116 23 C 5.060802 5.081196 2.790246 5.191189 6.517449 24 C 4.939407 5.530800 7.036634 5.330398 3.584172 25 C 5.646420 3.479898 4.221152 6.572851 6.157396 26 C 6.166609 6.682099 8.333414 6.593441 4.727561 27 C 5.211158 5.747898 7.034563 5.380235 4.114444 28 C 7.354622 7.797377 9.430519 7.667554 5.972632 29 C 6.571055 7.010608 8.300530 6.648674 5.498391 30 C 7.532646 7.944726 9.420315 7.695668 6.299093 31 C 8.911414 9.267261 10.721587 9.006361 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141509 2.579862 34 H 2.758332 1.088596 2.834570 4.233023 3.100828 35 H 2.162070 4.168413 3.552922 1.089488 2.739092 36 H 2.173475 4.245186 2.716279 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742482 3.769920 3.755747 39 H 3.750590 3.880420 2.126388 3.626152 4.949019 40 H 5.142541 5.073634 3.421957 5.642332 6.450193 41 H 5.617353 5.715878 3.420722 5.387351 7.026748 42 H 5.086879 2.874594 3.923988 6.397659 5.602756 43 H 4.950646 5.457017 7.195028 5.791833 3.496425 44 H 6.496964 4.463366 5.019266 7.290404 7.000797 45 H 6.353408 6.877760 8.607186 6.892695 4.856997 46 H 4.553378 5.128145 6.179808 4.627221 3.701627 47 H 8.295337 8.709889 10.418299 8.638857 6.870419 48 H 7.031988 7.427483 8.542423 6.982331 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749504 1.389334 8.151898 2.420551 0.000000 21 C 3.729303 4.310802 6.798869 4.487947 4.987983 22 C 6.646706 7.297448 1.365057 7.992972 8.555844 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798465 1.474481 9.249586 9.165303 25 C 4.861951 4.345265 7.250926 5.529778 5.066682 26 C 9.112486 9.156481 2.509589 10.475905 10.518600 27 C 8.083731 7.567624 2.480818 9.389356 8.941243 28 C 10.302031 10.145720 3.778048 11.659433 11.522391 29 C 9.400984 8.732639 3.759061 10.690197 10.097031 30 C 10.435958 9.960617 4.269542 11.761417 11.335892 31 C 11.783968 11.180482 5.703927 13.095588 12.546957 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128558 4.489984 3.600778 5.458345 5.742156 34 H 2.888387 4.132015 4.740901 4.163714 5.122272 35 H 4.573335 3.848952 4.086572 5.597077 5.005699 36 H 3.398190 2.998778 5.344248 4.179508 3.846817 37 H 4.559791 4.625169 4.298076 5.519353 5.571652 38 H 4.022767 2.918530 4.926475 5.081352 4.236774 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393703 1.083075 42 H 3.660740 4.801623 7.060734 4.346289 5.358942 43 H 7.565805 8.337002 2.207954 8.900169 9.581534 44 H 5.748217 4.895786 7.966441 6.310729 5.522876 45 H 9.241565 9.551485 2.739008 10.604808 10.885631 46 H 7.313451 6.601678 2.664369 8.576636 7.966106 47 H 11.237186 11.178211 4.653450 12.602207 12.552811 48 H 9.734370 8.808977 4.626268 10.970969 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868478 0.000000 23 C 5.043312 8.835296 0.000000 24 C 7.775676 2.538227 9.791868 0.000000 25 C 2.087990 7.680923 5.595092 7.925390 0.000000 26 C 8.844698 3.029944 11.092071 1.398755 9.069891 27 C 7.889261 3.766726 9.742781 1.398227 7.678740 28 C 9.864784 4.410950 12.192866 2.419302 9.875404 29 C 9.015274 4.948614 10.974846 2.418631 8.610442 30 C 9.945696 5.212613 12.144156 2.795255 9.669884 31 C 11.167841 6.623555 13.418106 4.229659 10.739301 32 H 4.940911 4.218816 4.815518 5.690457 6.035509 33 H 3.203847 3.832655 6.120536 4.605637 3.871773 34 H 2.648080 4.578724 5.108111 5.994948 4.136968 35 H 6.393206 4.854224 5.749660 4.886778 6.519108 36 H 6.153590 5.777895 4.341756 6.391550 6.577657 37 H 7.003249 4.628230 5.943320 5.360806 7.591878 38 H 3.702625 5.675471 5.133690 5.598726 3.171080 39 H 4.708116 7.286799 3.369636 7.427934 4.306945 40 H 4.986899 8.486820 2.159289 9.959136 6.266775 41 H 5.781243 9.433175 2.138943 9.846516 5.544532 42 H 1.080659 6.923229 5.139271 8.155122 3.146953 43 H 7.607669 1.079181 9.805851 2.942459 8.489457 44 H 3.132015 8.509053 6.182847 8.500638 1.080530 45 H 9.029457 2.734907 11.337361 2.159061 9.482312 46 H 7.255444 4.024909 8.833433 2.140989 6.933489 47 H 10.735291 5.073702 13.185214 3.402323 10.807160 48 H 9.313776 5.888651 11.124711 3.401640 8.674863 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133865 8.073758 7.511004 8.384839 33 H 5.709581 4.866138 6.793970 6.099973 6.965723 34 H 7.037267 6.422665 8.245260 7.725901 8.553204 35 H 6.208874 4.685953 7.148638 5.868583 7.006711 36 H 7.673286 6.362445 8.730096 7.598707 8.701638 37 H 6.500626 5.568152 7.600428 6.816530 7.742304 38 H 6.934377 5.214818 7.774883 6.282947 7.495180 39 H 8.815331 7.018252 9.696783 8.090656 9.378236 40 H 11.126212 10.208081 12.358854 11.536327 12.551059 41 H 11.224212 9.494971 12.156476 10.573949 11.864475 42 H 9.154315 8.433604 10.255840 9.616230 10.469777 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644649 8.103615 10.338585 8.912585 10.006162 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282763 3.277212 0.000000 34 H 9.915867 2.613039 1.778631 0.000000 35 H 8.253163 3.057151 4.231620 4.726587 0.000000 36 H 9.984711 2.502765 4.713979 4.540450 1.774279 37 H 9.057397 2.480726 4.851979 4.875154 1.772862 38 H 8.660209 4.038193 2.586020 3.467530 3.459952 39 H 10.528905 4.291891 4.529119 4.591825 3.529976 40 H 13.912171 4.480255 6.133131 4.639574 6.470636 41 H 13.013092 5.771302 6.598840 6.125001 5.566009 42 H 11.739080 4.899319 3.588775 2.548359 6.825078 43 H 6.630671 5.153880 4.677150 5.364077 5.908650 44 H 10.977150 6.968151 4.766740 5.188991 7.119654 45 H 4.581281 6.841830 5.931438 7.069505 6.667516 46 H 4.598915 5.560680 4.360225 5.905417 3.838060 47 H 2.670946 8.953422 7.691473 9.091736 8.164375 48 H 2.672874 8.037525 6.577187 8.241470 6.090486 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971639 4.804890 0.000000 39 H 3.128707 4.680005 2.435968 0.000000 40 H 4.990795 6.172179 6.056490 4.945694 0.000000 41 H 4.505566 6.271613 4.790541 2.501493 4.290932 42 H 6.420801 7.176780 4.530115 5.371941 4.624080 43 H 6.813194 5.588196 6.670862 8.347793 9.325433 44 H 7.261055 8.340702 3.696198 4.694893 7.081778 45 H 7.979219 6.701727 7.471950 9.321987 11.165786 46 H 5.535882 4.965233 4.288131 5.996065 9.448524 47 H 9.713294 8.508970 8.810411 10.755609 13.263517 48 H 7.846763 7.236265 6.354755 8.060407 11.875644 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477861 7.589866 0.000000 44 H 5.812863 4.161989 9.319731 0.000000 45 H 11.661205 9.215373 2.264161 10.139456 0.000000 46 H 8.474611 7.866818 4.773334 7.333084 4.286454 47 H 13.207977 11.078402 4.708019 11.277680 2.455119 48 H 10.516636 10.006961 6.327840 8.855475 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992280894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2075. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2490 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000001064 -0.000000841 2 9 0.000000104 -0.000000835 -0.000000222 3 9 -0.000000215 0.000000162 -0.000000138 4 8 -0.000000052 0.000000414 -0.000000131 5 7 -0.000000482 -0.000000321 0.000000869 6 7 0.000000089 -0.000000069 -0.000000574 7 7 0.000000283 0.000000332 0.000001268 8 7 -0.000000260 -0.000000119 0.000001842 9 7 -0.000000133 0.000001006 0.000000035 10 6 0.000000013 -0.000000115 0.000000263 11 6 0.000000008 -0.000000109 -0.000000383 12 6 0.000000064 -0.000000582 0.000000354 13 6 -0.000000077 0.000000028 -0.000000249 14 6 0.000000094 0.000000260 -0.000000968 15 6 0.000000035 -0.000000214 -0.000000317 16 6 0.000000156 -0.000000344 0.000000003 17 6 -0.000000077 0.000000520 0.000000085 18 6 0.000000104 -0.000000286 -0.000000373 19 6 -0.000000068 -0.000000366 -0.000000134 20 6 -0.000000106 0.000000606 0.000000048 21 6 0.000000176 -0.000000913 0.000001160 22 6 0.000000135 -0.000000832 -0.000000499 23 6 0.000000329 0.000000248 0.000000010 24 6 0.000000057 0.000000023 -0.000000365 25 6 -0.000000384 -0.000000459 0.000001531 26 6 0.000000161 -0.000000250 -0.000000326 27 6 -0.000000072 0.000000489 -0.000000384 28 6 -0.000000059 -0.000000137 -0.000000035 29 6 -0.000000209 0.000000764 -0.000000143 30 6 0.000000021 0.000000582 -0.000000304 31 6 -0.000000057 0.000000870 -0.000000045 32 1 0.000000248 -0.000000437 -0.000000702 33 1 -0.000000042 -0.000000425 0.000000493 34 1 0.000000006 -0.000000856 0.000000287 35 1 0.000000009 0.000000640 -0.000000800 36 1 0.000000097 0.000000473 -0.000000901 37 1 0.000000087 0.000000249 -0.000001297 38 1 -0.000000065 0.000000560 0.000000524 39 1 -0.000000118 0.000000827 0.000000207 40 1 0.000000127 -0.000000682 -0.000000178 41 1 -0.000000128 0.000000955 0.000000118 42 1 -0.000000044 -0.000000899 0.000001021 43 1 0.000000206 -0.000001120 -0.000000667 44 1 -0.000000278 0.000000338 0.000001914 45 1 0.000000180 -0.000000598 -0.000000613 46 1 0.000000023 0.000000701 -0.000000126 47 1 0.000000111 -0.000000183 -0.000000313 48 1 -0.000000198 0.000001174 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000067 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 74 76 119 167 DE= 9.09D-12 DEPred=-1.80D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00241 0.00320 0.00329 0.00474 0.00647 Eigenvalues --- 0.00931 0.01060 0.01222 0.01581 0.01763 Eigenvalues --- 0.01860 0.01996 0.02045 0.02112 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02384 0.02439 0.02542 Eigenvalues --- 0.02680 0.02969 0.03229 0.03973 0.04969 Eigenvalues --- 0.05168 0.05242 0.05495 0.05607 0.05690 Eigenvalues --- 0.05858 0.06169 0.06613 0.06757 0.07551 Eigenvalues --- 0.08292 0.08579 0.09126 0.09461 0.12690 Eigenvalues --- 0.14235 0.15481 0.15695 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16024 0.16028 0.16038 Eigenvalues --- 0.16062 0.16143 0.16231 0.16928 0.17657 Eigenvalues --- 0.18221 0.19730 0.21930 0.22072 0.22252 Eigenvalues --- 0.22883 0.23157 0.23474 0.24137 0.24262 Eigenvalues --- 0.24484 0.24897 0.24964 0.25125 0.25462 Eigenvalues --- 0.25741 0.26006 0.26427 0.27430 0.27706 Eigenvalues --- 0.28906 0.29330 0.29674 0.30841 0.32260 Eigenvalues --- 0.32841 0.33007 0.34507 0.34651 0.34715 Eigenvalues --- 0.34790 0.34938 0.35119 0.35268 0.35478 Eigenvalues --- 0.35542 0.35600 0.35627 0.35667 0.35732 Eigenvalues --- 0.35881 0.35926 0.36053 0.36133 0.36647 Eigenvalues --- 0.38240 0.41102 0.42711 0.42979 0.43129 Eigenvalues --- 0.43620 0.44708 0.45780 0.46537 0.46925 Eigenvalues --- 0.47309 0.47421 0.47988 0.48170 0.48841 Eigenvalues --- 0.49710 0.49999 0.51461 0.52384 0.52842 Eigenvalues --- 0.53877 0.55047 0.56748 0.59458 0.63580 Eigenvalues --- 0.65302 0.69184 1.30797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.50900146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41343264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 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D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02258 -0.00000 0.00000 -0.00004 -0.00004 -3.02261 D90 0.11997 -0.00000 0.00000 -0.00004 -0.00004 0.11993 D91 0.12572 -0.00000 0.00000 -0.00004 -0.00004 0.12568 D92 -3.01492 -0.00000 0.00000 -0.00004 -0.00004 -3.01496 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 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0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.955399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759733 2.566661 2 9 0 -3.543447 -1.055028 1.754642 3 9 0 -7.013405 -1.082253 -1.381417 4 8 0 -0.862331 0.244496 -1.287206 5 7 0 -2.099033 2.037829 0.691500 6 7 0 1.536903 -1.035411 0.247046 7 7 0 -1.809556 2.731378 -0.433496 8 7 0 -3.459865 3.749808 0.708009 9 7 0 8.612182 1.017402 -1.643667 10 6 0 -1.548993 -0.227370 -0.153782 11 6 0 -0.892896 -1.582422 0.254260 12 6 0 -1.400891 0.801084 0.990627 13 6 0 -3.031319 -0.457724 -0.478492 14 6 0 -0.803445 -2.536930 -0.940226 15 6 0 0.470512 -1.411103 0.874462 16 6 0 -3.957856 -0.859289 0.478591 17 6 0 -3.517293 -0.278512 -1.772414 18 6 0 2.641099 -0.991997 1.073308 19 6 0 -5.295855 -1.076210 0.211064 20 6 0 -4.853216 -0.484068 -2.093823 21 6 0 -3.086832 2.660096 1.352043 22 6 0 2.395865 -1.350538 2.367406 23 6 0 -5.720539 -0.879298 -1.091554 24 6 0 3.935185 -0.570503 0.506051 25 6 0 -2.652993 3.745245 -0.378257 26 6 0 5.119431 -0.637588 1.247386 27 6 0 3.985971 -0.089429 -0.805828 28 6 0 6.322548 -0.229818 0.699587 29 6 0 5.185205 0.319970 -1.363250 30 6 0 6.361206 0.252927 -0.611910 31 6 0 7.606808 0.675997 -1.183754 32 1 0 -1.543579 -2.021503 1.015010 33 1 0 -0.341155 1.025304 1.121056 34 1 0 -1.805795 0.414213 1.924129 35 1 0 -0.140022 -2.123263 -1.698998 36 1 0 -1.788606 -2.697616 -1.382211 37 1 0 -0.408839 -3.503365 -0.619139 38 1 0 -1.035540 1.201931 -1.363723 39 1 0 -2.814124 0.022713 -2.538474 40 1 0 -5.978576 -1.386731 0.991342 41 1 0 -5.223745 -0.343225 -3.101753 42 1 0 -3.491601 2.291165 2.283641 43 1 0 3.081600 -1.391248 3.199718 44 1 0 -2.680985 4.504539 -1.146524 45 1 0 5.108584 -1.019268 2.261981 46 1 0 3.068381 -0.041407 -1.378768 47 1 0 7.236026 -0.285992 1.280197 48 1 0 5.216765 0.693564 -2.380269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629859 4.257932 6.293239 0.000000 5 N 5.098615 3.575243 6.179235 2.942916 0.000000 6 N 2.557510 5.299357 8.704129 3.122245 4.781462 7 N 5.972396 4.704381 6.520919 2.794752 1.352932 8 N 7.172560 4.918219 6.351548 4.797425 2.187009 9 N 9.349652 12.790730 15.768206 9.512668 11.010196 10 C 3.871288 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691018 2.935884 6.377607 2.405901 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909609 14 C 3.909407 4.118976 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031549 4.304785 16 C 5.218953 1.355860 3.584093 3.730771 3.448745 17 C 6.256454 3.611618 3.608557 2.749143 3.667120 18 C 2.536731 6.222282 9.962092 4.401700 5.638659 19 C 6.514864 2.335384 2.342224 4.862634 4.488622 20 C 7.391054 4.105140 2.351971 4.136254 4.658703 21 C 5.970947 3.764668 6.074122 4.212975 1.341372 22 C 1.717605 5.978146 10.132128 5.149385 5.873143 23 C 7.476085 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597610 11.121873 5.186150 6.576441 25 C 7.105449 5.327737 6.582117 4.035828 2.089622 26 C 4.709789 8.687751 12.422321 6.556196 7.718361 27 C 4.970125 8.011274 11.059081 4.883571 6.617741 28 C 6.082374 9.956504 13.524233 7.469592 8.721544 29 C 6.287468 9.370231 12.278952 6.048485 7.761003 30 C 6.764312 10.267106 13.463101 7.255038 8.744164 31 C 8.194885 11.660137 14.726885 8.480755 9.978703 32 H 2.772962 2.341068 6.045167 3.301370 4.109910 33 H 3.318789 3.870902 7.431224 2.584765 2.073611 34 H 3.408550 2.281847 6.347066 3.351357 2.059488 35 H 4.370566 4.965084 6.959020 2.509499 5.183329 36 H 4.781771 3.951887 5.468814 3.085941 5.178908 37 H 3.809019 4.631950 7.075532 3.833853 5.939644 38 H 5.231702 4.594308 6.399429 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329025 3.873601 40 H 6.910530 2.573424 2.606446 5.833408 5.183471 41 H 8.348628 5.187932 2.590097 4.760245 5.460954 42 H 5.864591 3.388146 6.100467 4.883940 2.130337 43 H 2.453820 6.789148 11.090149 6.193766 6.699902 44 H 8.045473 6.330038 7.073703 4.634141 3.130760 45 H 4.441693 8.666966 12.657841 7.060145 7.985111 46 H 4.893057 7.386606 10.135373 3.942159 5.942340 47 H 6.784519 10.817280 14.517731 8.512130 9.637948 48 H 7.108817 9.843596 12.398722 6.192888 8.047591 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630844 12.598839 0.000000 10 C 3.215019 2.983342 4.495784 10.344984 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543481 2.433346 3.607523 10.356057 1.545744 13 C 4.661415 3.415422 4.392581 11.794268 1.534859 14 C 3.023475 5.387403 7.021134 10.088713 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502455 4.282521 4.641595 12.885333 2.569405 17 C 5.495090 3.710594 4.731085 12.199185 2.548880 18 C 1.379798 5.995191 7.735627 6.861011 4.432524 19 C 6.832975 5.202641 5.187318 14.186499 3.859096 20 C 6.827685 4.728599 5.264731 13.556327 3.840253 21 C 6.021355 2.196512 1.319623 12.187684 3.601378 22 C 2.309339 6.495588 7.940825 7.767782 4.814540 23 C 7.381510 5.363377 5.456895 14.468213 4.325069 24 C 2.456619 6.692326 8.566951 5.386746 5.534377 25 C 6.387559 1.319986 1.353158 11.659612 4.129271 26 C 3.740782 7.885820 9.651140 4.826643 6.826377 27 C 2.828667 6.456293 8.513044 4.829998 5.574945 28 C 4.874030 8.728326 10.560924 3.505542 7.917664 29 C 4.211914 7.456944 9.528439 3.508449 6.863805 30 C 5.066707 8.540252 10.508273 2.591493 7.937998 31 C 6.466827 9.667233 11.640375 1.157089 9.257732 32 H 3.324382 4.975821 6.088878 10.928998 2.141265 33 H 2.921908 2.735603 4.161717 9.370485 2.157146 34 H 4.010941 3.305702 3.916771 11.028474 2.189815 35 H 2.789729 5.287380 7.162961 9.298813 2.822641 36 H 4.059115 5.511305 6.980789 11.047448 2.769218 37 H 3.259906 6.392848 7.979888 10.142279 3.499807 38 H 3.770642 1.950290 4.081802 9.653546 1.941776 39 H 5.273537 3.574487 4.984764 11.504371 2.711061 40 H 7.560413 6.030731 5.727846 15.020431 4.719813 41 H 7.576275 5.313141 5.863317 13.978920 4.712511 42 H 6.363937 3.225817 2.147385 12.788581 4.007217 43 H 3.351265 7.356609 8.685035 7.736105 5.834635 44 H 7.100962 2.100451 2.148387 11.829746 4.965673 45 H 4.100869 8.318269 9.928607 5.628260 7.126454 46 H 2.444737 5.690004 7.832366 5.650219 4.780723 47 H 5.840294 9.688334 11.446273 3.484483 8.901477 48 H 4.840818 7.570456 9.703711 3.489457 7.181980 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844195 4.480140 17 C 3.563010 3.644047 1.393744 3.627390 4.918465 18 C 3.675400 4.422630 5.905071 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733287 4.804581 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615901 6.121882 5.427471 22 C 3.916007 4.576063 6.192785 4.752214 2.437116 23 C 5.060804 5.081193 2.790246 5.191191 6.517450 24 C 4.939408 5.530802 7.036635 5.330400 3.584173 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166611 6.682088 8.333411 6.593452 4.727562 27 C 5.211157 5.747916 7.034569 5.380225 4.114444 28 C 7.354624 7.797369 9.430517 7.667563 5.972632 29 C 6.571054 7.010625 8.300535 6.648666 5.498390 30 C 7.532646 7.944731 9.420316 7.695669 6.299093 31 C 8.911415 9.267266 10.721589 9.006362 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758332 1.088596 2.834567 4.233022 3.100831 35 H 2.162070 4.168415 3.552923 1.089488 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742486 3.769921 3.755744 39 H 3.750592 3.880418 2.126387 3.626155 4.949020 40 H 5.142541 5.073632 3.421957 5.642331 6.450194 41 H 5.617355 5.715876 3.420722 5.387355 7.026750 42 H 5.086878 2.874596 3.923981 6.397657 5.602760 43 H 4.950645 5.457025 7.195031 5.791830 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000795 45 H 6.353413 6.877738 8.607180 6.892715 4.857001 46 H 4.553375 5.128178 6.179819 4.627201 3.701626 47 H 8.295339 8.709874 10.418294 8.638871 6.870420 48 H 7.031985 7.427508 8.542431 6.982316 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821509 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729299 4.310794 6.798873 4.487939 4.987972 22 C 6.646708 7.297450 1.365057 7.992974 8.555847 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798467 1.474481 9.249587 9.165305 25 C 4.861953 4.345263 7.250925 5.529778 5.066679 26 C 9.112483 9.156480 2.509589 10.475903 10.518600 27 C 8.083737 7.567629 2.480818 9.389361 8.941247 28 C 10.302028 10.145719 3.778048 11.659431 11.522391 29 C 9.400989 8.732644 3.759062 10.690202 10.097035 30 C 10.435960 9.960619 4.269542 11.761419 11.335894 31 C 11.783970 11.180484 5.703928 13.095590 12.546959 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128557 4.489984 3.600781 5.458343 5.742155 34 H 2.888382 4.132012 4.740906 4.163709 5.122267 35 H 4.573334 3.848955 4.086573 5.597078 5.005702 36 H 3.398188 2.998780 5.344249 4.179508 3.846820 37 H 4.559789 4.625171 4.298078 5.519352 5.571655 38 H 4.022771 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660732 4.801613 7.060742 4.346277 5.358928 43 H 7.565808 8.337005 2.207954 8.900172 9.581537 44 H 5.748221 4.895786 7.966438 6.310732 5.522875 45 H 9.241559 9.551482 2.739009 10.604804 10.885630 46 H 7.313462 6.601687 2.664370 8.576645 7.966113 47 H 11.237181 11.178209 4.653450 12.602204 12.552809 48 H 9.734378 8.808983 4.626269 10.970975 10.142652 21 22 23 24 25 21 C 0.000000 22 C 6.868487 0.000000 23 C 5.043302 8.835298 0.000000 24 C 7.775680 2.538228 9.791869 0.000000 25 C 2.087990 7.680927 5.595090 7.925388 0.000000 26 C 8.844684 3.029943 11.092070 1.398755 9.069869 27 C 7.889286 3.766729 9.742785 1.398227 7.678762 28 C 9.864773 4.410949 12.192865 2.419302 9.875384 29 C 9.015298 4.948616 10.974849 2.418631 8.610463 30 C 9.945702 5.212615 12.144157 2.795255 9.669884 31 C 11.167849 6.623557 13.418108 4.229659 10.739303 32 H 4.940909 4.218814 4.815520 5.690457 6.035509 33 H 3.203848 3.832661 6.120534 4.605639 3.871772 34 H 2.648081 4.578732 5.108105 5.994953 4.136967 35 H 6.393205 4.854222 5.749662 4.886780 6.519108 36 H 6.153586 5.777893 4.341758 6.391551 6.577655 37 H 7.003247 4.628227 5.943321 5.360810 7.591878 38 H 3.702625 5.675471 5.133694 5.598722 3.171079 39 H 4.708108 7.286801 3.369636 7.427935 4.306941 40 H 4.986893 8.486821 2.159289 9.959137 6.266776 41 H 5.781231 9.433178 2.138943 9.846518 5.544527 42 H 1.080659 6.923242 5.139255 8.155129 3.146953 43 H 7.607683 1.079181 9.805853 2.942460 8.489465 44 H 3.132014 8.509056 6.182848 8.500633 1.080530 45 H 9.029427 2.734904 11.337359 2.159061 9.482274 46 H 7.255487 4.024912 8.833440 2.140989 6.933533 47 H 10.735269 5.073701 13.185211 3.402323 10.807129 48 H 9.313814 5.888654 11.124716 3.401640 8.674901 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133864 8.073759 7.511002 8.384839 33 H 5.709568 4.866162 6.793961 6.099994 6.965729 34 H 7.037259 6.422684 8.245255 7.725918 8.553210 35 H 6.208885 4.685942 7.148647 5.868574 7.006712 36 H 7.673296 6.362436 8.730105 7.598699 8.701638 37 H 6.500644 5.568139 7.600442 6.816519 7.742306 38 H 6.934363 5.214828 7.774871 6.282955 7.495177 39 H 8.815329 7.018257 9.696782 8.090660 9.378237 40 H 11.126210 10.208086 12.358852 11.536332 12.551061 41 H 11.224213 9.494975 12.156477 10.573952 11.864477 42 H 9.154305 8.433631 10.255833 9.616257 10.469787 43 H 2.921021 4.307786 4.254800 5.307927 5.290334 44 H 9.644623 8.103636 10.338562 8.912605 10.006160 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282770 3.277209 0.000000 34 H 9.915874 2.613037 1.778631 0.000000 35 H 8.253163 3.057151 4.231624 4.726588 0.000000 36 H 9.984711 2.502766 4.713979 4.540447 1.774279 37 H 9.057398 2.480725 4.851980 4.875153 1.772862 38 H 8.660206 4.038193 2.586020 3.467530 3.459954 39 H 10.528906 4.291894 4.529120 4.591822 3.529980 40 H 13.912173 4.480256 6.133128 4.639569 6.470636 41 H 13.013094 5.771306 6.598839 6.124997 5.566013 42 H 11.739092 4.899318 3.588777 2.548361 6.825077 43 H 6.630674 5.153877 4.677158 5.364088 5.908647 44 H 10.977149 6.968151 4.766739 5.188991 7.119654 45 H 4.581281 6.841834 5.931411 7.069487 6.667536 46 H 4.598915 5.560677 4.360267 5.905447 3.838036 47 H 2.670947 8.953423 7.691456 9.091725 8.164389 48 H 2.672875 8.037522 6.577218 8.241494 6.090469 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128710 4.680008 2.435971 0.000000 40 H 4.990794 6.172177 6.056494 4.945695 0.000000 41 H 4.505570 6.271617 4.790545 2.501493 4.290932 42 H 6.420795 7.176778 4.530114 5.371931 4.624068 43 H 6.813191 5.588191 6.670863 8.347796 9.325435 44 H 7.261055 8.340702 3.696198 4.694892 7.081782 45 H 7.979237 6.701758 7.471929 9.321985 11.165782 46 H 5.535863 4.965204 4.288156 5.996073 9.448532 47 H 9.713307 8.508992 8.810393 10.755606 13.263513 48 H 7.846748 7.236243 6.354771 8.060413 11.875650 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477864 7.589884 0.000000 44 H 5.812862 4.161989 9.319737 0.000000 45 H 11.661205 9.215347 2.264152 10.139415 0.000000 46 H 8.474617 7.866861 4.773340 7.333128 4.286455 47 H 13.207977 11.078386 4.708015 11.277644 2.455118 48 H 10.516641 10.006999 6.327845 8.855513 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989593127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2530 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2841 2642. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000000994 -0.000000508 2 9 0.000000118 -0.000000841 -0.000000237 3 9 0.000000031 0.000000211 -0.000000065 4 8 -0.000000035 0.000000409 0.000000167 5 7 0.000000053 -0.000000584 0.000000986 6 7 0.000000264 -0.000000053 -0.000000358 7 7 -0.000000172 0.000000015 0.000001080 8 7 -0.000000039 -0.000000502 0.000001487 9 7 -0.000000191 0.000001015 0.000000081 10 6 0.000000026 0.000000030 0.000000002 11 6 0.000000027 -0.000000166 -0.000000566 12 6 0.000000005 -0.000000451 0.000000400 13 6 0.000000052 0.000000045 0.000000052 14 6 0.000000082 0.000000306 -0.000000930 15 6 0.000000256 -0.000000270 -0.000000596 16 6 -0.000000013 -0.000000410 -0.000000015 17 6 -0.000000120 0.000000524 -0.000000014 18 6 -0.000000076 -0.000000315 -0.000000628 19 6 0.000000073 -0.000000320 -0.000000157 20 6 -0.000000099 0.000000569 0.000000070 21 6 -0.000000119 -0.000000416 0.000001113 22 6 0.000000199 -0.000000739 -0.000000709 23 6 -0.000000055 0.000000142 -0.000000058 24 6 -0.000000047 -0.000000048 -0.000000340 25 6 -0.000000395 0.000000197 0.000001841 26 6 0.000000029 -0.000000297 -0.000000464 27 6 -0.000000067 0.000000508 -0.000000114 28 6 0.000000089 -0.000000075 -0.000000237 29 6 -0.000000242 0.000000819 -0.000000105 30 6 -0.000000157 0.000000481 -0.000000075 31 6 0.000000212 0.000000913 -0.000000174 32 1 0.000000097 -0.000000472 -0.000000656 33 1 0.000000027 -0.000000460 0.000000450 34 1 0.000000054 -0.000000852 0.000000292 35 1 0.000000029 0.000000659 -0.000000782 36 1 0.000000043 0.000000449 -0.000000931 37 1 0.000000133 0.000000209 -0.000001290 38 1 -0.000000148 0.000000499 0.000000562 39 1 -0.000000092 0.000000853 0.000000153 40 1 0.000000111 -0.000000660 -0.000000241 41 1 -0.000000125 0.000000948 0.000000130 42 1 0.000000003 -0.000001084 0.000001117 43 1 0.000000203 -0.000001099 -0.000000608 44 1 -0.000000246 0.000000264 0.000001911 45 1 0.000000166 -0.000000708 -0.000000604 46 1 -0.000000040 0.000000739 -0.000000075 47 1 0.000000106 -0.000000225 -0.000000423 48 1 -0.000000133 0.000001240 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000085 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 74 76 119 168 DE= -2.05D-11 DEPred=-9.96D-12 R= 2.06D+00 Trust test= 2.06D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00123 0.00324 0.00329 0.00498 0.00665 Eigenvalues --- 0.00967 0.01109 0.01222 0.01581 0.01804 Eigenvalues --- 0.01864 0.01991 0.02044 0.02112 0.02129 Eigenvalues --- 0.02174 0.02198 0.02207 0.02216 0.02234 Eigenvalues --- 0.02237 0.02238 0.02266 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02384 0.02487 0.02542 Eigenvalues --- 0.02735 0.02970 0.03291 0.03973 0.04975 Eigenvalues --- 0.05175 0.05288 0.05495 0.05609 0.05689 Eigenvalues --- 0.05858 0.06191 0.06603 0.06783 0.07693 Eigenvalues --- 0.08467 0.08609 0.09188 0.09459 0.12687 Eigenvalues --- 0.14245 0.15483 0.15876 0.15987 0.16003 Eigenvalues --- 0.16003 0.16004 0.16022 0.16028 0.16038 Eigenvalues --- 0.16088 0.16170 0.16232 0.16985 0.17670 Eigenvalues --- 0.18292 0.19752 0.21940 0.22044 0.22253 Eigenvalues --- 0.22908 0.23165 0.23485 0.24151 0.24246 Eigenvalues --- 0.24527 0.24905 0.24966 0.25147 0.25471 Eigenvalues --- 0.25745 0.26007 0.26429 0.27450 0.27875 Eigenvalues --- 0.28904 0.29350 0.29709 0.30935 0.32238 Eigenvalues --- 0.32846 0.33016 0.34508 0.34650 0.34718 Eigenvalues --- 0.34790 0.34942 0.35119 0.35250 0.35478 Eigenvalues --- 0.35542 0.35601 0.35632 0.35675 0.35732 Eigenvalues --- 0.35882 0.35927 0.36060 0.36130 0.36633 Eigenvalues --- 0.38239 0.41098 0.42768 0.43002 0.43114 Eigenvalues --- 0.43609 0.44699 0.45764 0.46537 0.46950 Eigenvalues --- 0.47352 0.47550 0.47970 0.48179 0.49055 Eigenvalues --- 0.49716 0.50010 0.51564 0.52389 0.52887 Eigenvalues --- 0.53864 0.55113 0.56744 0.59338 0.63726 Eigenvalues --- 0.65357 0.69401 1.30857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.71848343D-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: 0.24661 0.75339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 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2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 -0.00000 0.00000 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2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A77 2.09108 -0.00000 -0.00000 0.00000 -0.00000 2.09107 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A80 2.09048 -0.00000 -0.00000 0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09420 0.00000 -0.00000 0.00000 -0.00000 2.09420 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 0.00000 3.12449 D3 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 0.00000 -0.00000 -0.00000 -0.00000 3.13124 D5 -2.79978 -0.00000 -0.00001 0.00000 -0.00000 -2.79978 D6 -0.71853 0.00000 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D43 1.14113 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 -0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 -0.00000 0.00000 1.14870 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 -0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 -0.00000 0.00000 -1.99211 D52 -0.97507 -0.00000 -0.00000 0.00000 0.00000 -0.97507 D53 2.17368 -0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 0.00000 -0.00000 0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 -0.00000 0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 -0.00000 0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 -0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 -0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 -0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 0.00000 -0.00000 0.00000 -0.00000 -3.11982 D61 1.06168 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0.00000 -0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 -0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 -0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 -0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02261 0.00000 0.00003 0.00000 0.00003 -3.02259 D90 0.11993 0.00000 0.00003 0.00000 0.00003 0.11996 D91 0.12568 0.00000 0.00003 0.00000 0.00003 0.12571 D92 -3.01496 0.00000 0.00003 0.00000 0.00003 -3.01493 D93 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 -0.00000 0.00000 -3.13489 D102 0.01527 0.00000 0.00000 -0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 0.00000 -0.00000 -0.00428 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000015 0.000004 NO Predicted change in Energy=-3.955984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759723 2.566666 2 9 0 -3.543447 -1.055021 1.754644 3 9 0 -7.013404 -1.082260 -1.381417 4 8 0 -0.862330 0.244493 -1.287206 5 7 0 -2.099032 2.037831 0.691495 6 7 0 1.536903 -1.035413 0.247048 7 7 0 -1.809559 2.731376 -0.433505 8 7 0 -3.459863 3.749811 0.708003 9 7 0 8.612181 1.017406 -1.643665 10 6 0 -1.548992 -0.227371 -0.153783 11 6 0 -0.892897 -1.582421 0.254263 12 6 0 -1.400889 0.801087 0.990624 13 6 0 -3.031319 -0.457725 -0.478491 14 6 0 -0.803445 -2.536932 -0.940221 15 6 0 0.470512 -1.411101 0.874465 16 6 0 -3.957856 -0.859287 0.478592 17 6 0 -3.517292 -0.278518 -1.772415 18 6 0 2.641099 -0.991996 1.073309 19 6 0 -5.295855 -1.076210 0.211065 20 6 0 -4.853215 -0.484076 -2.093824 21 6 0 -3.086829 2.660101 1.352039 22 6 0 2.395864 -1.350530 2.367409 23 6 0 -5.720538 -0.879303 -1.091554 24 6 0 3.935185 -0.570504 0.506052 25 6 0 -2.652995 3.745244 -0.378265 26 6 0 5.119436 -0.637617 1.247376 27 6 0 3.985965 -0.089402 -0.805817 28 6 0 6.322552 -0.229846 0.699577 29 6 0 5.185199 0.319998 -1.363238 30 6 0 6.361205 0.252928 -0.611909 31 6 0 7.606807 0.675999 -1.183752 32 1 0 -1.543580 -2.021500 1.015013 33 1 0 -0.341153 1.025307 1.121051 34 1 0 -1.805792 0.414218 1.924128 35 1 0 -0.140022 -2.123266 -1.698994 36 1 0 -1.788606 -2.697620 -1.382206 37 1 0 -0.408838 -3.503367 -0.619133 38 1 0 -1.035542 1.201928 -1.363728 39 1 0 -2.814123 0.022705 -2.538476 40 1 0 -5.978577 -1.386728 0.991344 41 1 0 -5.223743 -0.343237 -3.101754 42 1 0 -3.491595 2.291172 2.283640 43 1 0 3.081598 -1.391234 3.199722 44 1 0 -2.680990 4.504535 -1.146535 45 1 0 5.108592 -1.019321 2.261962 46 1 0 3.068372 -0.041360 -1.378749 47 1 0 7.236034 -0.286041 1.280179 48 1 0 5.216756 0.693614 -2.380250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629857 4.257931 6.293239 0.000000 5 N 5.098611 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299358 8.704128 3.122245 4.781463 7 N 5.972395 4.704377 6.520916 2.794751 1.352932 8 N 7.172556 4.918216 6.351553 4.797426 2.187009 9 N 9.349651 12.790729 15.768204 9.512666 11.010192 10 C 3.871286 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355015 2.390539 3.840854 12 C 3.691015 2.935884 6.377609 2.405900 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909609 14 C 3.909408 4.118977 6.393303 2.803603 5.026878 15 C 1.748577 4.124727 7.823435 3.031548 4.304784 16 C 5.218952 1.355860 3.584093 3.730771 3.448745 17 C 6.256452 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401699 5.638659 19 C 6.514863 2.335384 2.342223 4.862635 4.488623 20 C 7.391052 4.105140 2.351971 4.136255 4.658705 21 C 5.970942 3.764667 6.074128 4.212976 1.341372 22 C 1.717605 5.978146 10.132127 5.149383 5.873140 23 C 7.476084 3.587680 1.340416 4.990329 4.980386 24 C 3.983940 7.597610 11.121872 5.186150 6.576441 25 C 7.105446 5.327734 6.582117 4.035828 2.089622 26 C 4.709789 8.687755 12.422321 6.556199 7.718375 27 C 4.970125 8.011269 11.059078 4.883564 6.617723 28 C 6.082374 9.956507 13.524233 7.469595 8.721555 29 C 6.287467 9.370226 12.278949 6.048479 7.760987 30 C 6.764312 10.267105 13.463099 7.255037 8.744161 31 C 8.194885 11.660136 14.726884 8.480754 9.978700 32 H 2.772963 2.341069 6.045165 3.301370 4.109910 33 H 3.318787 3.870903 7.431226 2.584763 2.073611 34 H 3.408545 2.281849 6.347070 3.351357 2.059488 35 H 4.370567 4.965085 6.959018 2.509499 5.183328 36 H 4.781773 3.951889 5.468812 3.085942 5.178909 37 H 3.809022 4.631953 7.075530 3.833853 5.939644 38 H 5.231702 4.594306 6.399426 0.975981 2.460424 39 H 6.470616 4.486010 4.493739 2.329025 3.873603 40 H 6.910530 2.573424 2.606446 5.833408 5.183472 41 H 8.348626 5.187932 2.590097 4.760245 5.460957 42 H 5.864584 3.388146 6.100477 4.883940 2.130337 43 H 2.453821 6.789147 11.090148 6.193763 6.699897 44 H 8.045471 6.330034 7.073702 4.634141 3.130760 45 H 4.441693 8.666973 12.657842 7.060152 7.985136 46 H 4.893055 7.386597 10.135368 3.942145 5.942307 47 H 6.784520 10.817285 14.517732 8.512135 9.637967 48 H 7.108816 9.843588 12.398718 6.192878 8.047565 6 7 8 9 10 6 N 0.000000 7 N 5.084355 0.000000 8 N 6.933868 2.250279 0.000000 9 N 7.605814 10.630844 12.598835 0.000000 10 C 3.215019 2.983340 4.495784 10.344982 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559848 12 C 3.543481 2.433346 3.607523 10.356054 1.545744 13 C 4.661415 3.415419 4.392582 11.794267 1.534859 14 C 3.023474 5.387402 7.021135 10.088714 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556738 16 C 5.502455 4.282518 4.641595 12.885332 2.569405 17 C 5.495089 3.710592 4.731089 12.199184 2.548880 18 C 1.379798 5.995193 7.735626 6.861010 4.432524 19 C 6.832975 5.202637 5.187320 14.186497 3.859096 20 C 6.827683 4.728597 5.264737 13.556326 3.840253 21 C 6.021356 2.196512 1.319623 12.187679 3.601379 22 C 2.309339 6.495588 7.940822 7.767781 4.814539 23 C 7.381510 5.363375 5.456900 14.468212 4.325070 24 C 2.456619 6.692329 8.566951 5.386746 5.534376 25 C 6.387562 1.319986 1.353158 11.659611 4.129271 26 C 3.740780 7.885838 9.651156 4.826643 6.826381 27 C 2.828669 6.456277 8.513024 4.829998 5.574939 28 C 4.874029 8.728342 10.560937 3.505542 7.917667 29 C 4.211915 7.456929 9.528419 3.508449 6.863799 30 C 5.066707 8.540253 10.508270 2.591493 7.937997 31 C 6.466827 9.667233 11.640371 1.157089 9.257731 32 H 3.324382 4.975820 6.088877 10.928998 2.141265 33 H 2.921907 2.735604 4.161716 9.370480 2.157146 34 H 4.010940 3.305702 3.916770 11.028469 2.189816 35 H 2.789728 5.287378 7.162962 9.298814 2.822640 36 H 4.059115 5.511304 6.980791 11.047450 2.769218 37 H 3.259904 6.392847 7.979889 10.142280 3.499807 38 H 3.770645 1.950290 4.081803 9.653547 1.941776 39 H 5.273536 3.574486 4.984769 11.504370 2.711061 40 H 7.560412 6.030728 5.727847 15.020430 4.719814 41 H 7.576274 5.313140 5.863324 13.978919 4.712511 42 H 6.363935 3.225817 2.147385 12.788572 4.007217 43 H 3.351265 7.356608 8.685029 7.736103 5.834633 44 H 7.100966 2.100451 2.148387 11.829746 4.965672 45 H 4.100866 8.318299 9.928637 5.628261 7.126461 46 H 2.444740 5.689970 7.832328 5.650220 4.780711 47 H 5.840292 9.688358 11.446297 3.484483 8.901482 48 H 4.840820 7.570429 9.703678 3.489457 7.181972 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918464 18 C 3.675400 4.422629 5.905070 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900759 2.535537 3.615904 6.121883 5.427470 22 C 3.916007 4.576060 6.192784 4.752215 2.437116 23 C 5.060803 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530801 7.036634 5.330399 3.584172 25 C 5.646419 3.479898 4.221152 6.572851 6.157396 26 C 6.166609 6.682097 8.333414 6.593443 4.727561 27 C 5.211158 5.747902 7.034564 5.380234 4.114444 28 C 7.354622 7.797376 9.430519 7.667556 5.972632 29 C 6.571055 7.010612 8.300531 6.648673 5.498391 30 C 7.532646 7.944728 9.420315 7.695669 6.299093 31 C 8.911415 9.267262 10.721588 9.006363 7.714853 32 H 1.093124 2.826297 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834569 4.233023 3.100829 35 H 2.162070 4.168414 3.552922 1.089488 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073633 3.421957 5.642331 6.450193 41 H 5.617354 5.715877 3.420722 5.387352 7.026748 42 H 5.086878 2.874595 3.923985 6.397658 5.602758 43 H 4.950646 5.457021 7.195030 5.791832 3.496425 44 H 6.496964 4.463366 5.019266 7.290404 7.000796 45 H 6.353409 6.877756 8.607185 6.892699 4.856998 46 H 4.553378 5.128152 6.179810 4.627218 3.701627 47 H 8.295337 8.709887 10.418298 8.638860 6.870419 48 H 7.031987 7.427487 8.542424 6.982329 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749504 1.389334 8.151899 2.420551 0.000000 21 C 3.729301 4.310799 6.798871 4.487943 4.987979 22 C 6.646707 7.297449 1.365057 7.992973 8.555845 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798466 1.474481 9.249587 9.165304 25 C 4.861951 4.345264 7.250927 5.529777 5.066680 26 C 9.112485 9.156481 2.509589 10.475905 10.518600 27 C 8.083732 7.567625 2.480818 9.389357 8.941243 28 C 10.302030 10.145720 3.778048 11.659432 11.522391 29 C 9.400985 8.732640 3.759061 10.690198 10.097032 30 C 10.435959 9.960618 4.269542 11.761418 11.335893 31 C 11.783969 11.180483 5.703928 13.095588 12.546958 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489984 3.600780 5.458344 5.742156 34 H 2.888385 4.132014 4.740903 4.163712 5.122270 35 H 4.573334 3.848952 4.086573 5.597077 5.005699 36 H 3.398189 2.998778 5.344249 4.179507 3.846818 37 H 4.559790 4.625169 4.298076 5.519353 5.571653 38 H 4.022769 2.918531 4.926473 5.081353 4.236776 39 H 3.344956 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393703 1.083075 42 H 3.660736 4.801620 7.060738 4.346284 5.358936 43 H 7.565807 8.337004 2.207954 8.900170 9.581536 44 H 5.748218 4.895786 7.966441 6.310730 5.522875 45 H 9.241564 9.551485 2.739008 10.604807 10.885631 46 H 7.313453 6.601680 2.664369 8.576638 7.966107 47 H 11.237185 11.178211 4.653450 12.602207 12.552811 48 H 9.734371 8.808978 4.626268 10.970970 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868483 0.000000 23 C 5.043308 8.835297 0.000000 24 C 7.775678 2.538228 9.791869 0.000000 25 C 2.087990 7.680926 5.595090 7.925390 0.000000 26 C 8.844697 3.029944 11.092071 1.398755 9.069887 27 C 7.889266 3.766727 9.742782 1.398227 7.678744 28 C 9.864783 4.410949 12.192866 2.419302 9.875401 29 C 9.015279 4.948615 10.974846 2.418631 8.610445 30 C 9.945698 5.212614 12.144156 2.795255 9.669884 31 C 11.167844 6.623556 13.418107 4.229659 10.739302 32 H 4.940910 4.218815 4.815519 5.690457 6.035509 33 H 3.203848 3.832659 6.120535 4.605638 3.871772 34 H 2.648080 4.578728 5.108109 5.994950 4.136967 35 H 6.393205 4.854223 5.749660 4.886779 6.519108 36 H 6.153588 5.777894 4.341756 6.391551 6.577656 37 H 7.003248 4.628228 5.943320 5.360808 7.591878 38 H 3.702626 5.675472 5.133691 5.598725 3.171080 39 H 4.708113 7.286800 3.369636 7.427934 4.306944 40 H 4.986896 8.486821 2.159289 9.959136 6.266774 41 H 5.781239 9.433176 2.138943 9.846516 5.544530 42 H 1.080659 6.923235 5.139265 8.155125 3.146953 43 H 7.607676 1.079181 9.805852 2.942459 8.489462 44 H 3.132015 8.509056 6.182846 8.500637 1.080530 45 H 9.029453 2.734906 11.337360 2.159061 9.482306 46 H 7.255452 4.024910 8.833435 2.140989 6.933496 47 H 10.735288 5.073702 13.185213 3.402323 10.807155 48 H 9.313784 5.888652 11.124712 3.401640 8.674870 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133865 8.073758 7.511003 8.384839 33 H 5.709580 4.866143 6.793969 6.099977 6.965725 34 H 7.037267 6.422669 8.245260 7.725905 8.553206 35 H 6.208877 4.685952 7.148640 5.868583 7.006712 36 H 7.673288 6.362444 8.730098 7.598707 8.701639 37 H 6.500630 5.568151 7.600431 6.816529 7.742305 38 H 6.934374 5.214819 7.774880 6.282947 7.495179 39 H 8.815330 7.018253 9.696783 8.090657 9.378236 40 H 11.126212 10.208082 12.358854 11.536328 12.551060 41 H 11.224212 9.494972 12.156477 10.573950 11.864475 42 H 9.154315 8.433610 10.255841 9.616236 10.469781 43 H 2.921023 4.307782 4.254800 5.307924 5.290333 44 H 9.644644 8.103619 10.338581 8.912588 10.006161 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282765 3.277211 0.000000 34 H 9.915869 2.613038 1.778631 0.000000 35 H 8.253164 3.057151 4.231622 4.726588 0.000000 36 H 9.984712 2.502765 4.713979 4.540449 1.774279 37 H 9.057398 2.480726 4.851979 4.875154 1.772862 38 H 8.660207 4.038193 2.586020 3.467530 3.459953 39 H 10.528905 4.291892 4.529120 4.591824 3.529977 40 H 13.912172 4.480255 6.133130 4.639572 6.470636 41 H 13.013093 5.771303 6.598840 6.125000 5.566009 42 H 11.739085 4.899318 3.588776 2.548360 6.825078 43 H 6.630672 5.153879 4.677154 5.364082 5.908649 44 H 10.977150 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841830 5.931434 7.069503 6.667520 46 H 4.598915 5.560680 4.360234 5.905423 3.838057 47 H 2.670946 8.953422 7.691471 9.091735 8.164379 48 H 2.672875 8.037525 6.577194 8.241474 6.090484 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128708 4.680006 2.435970 0.000000 40 H 4.990794 6.172178 6.056492 4.945695 0.000000 41 H 4.505567 6.271614 4.790543 2.501493 4.290932 42 H 6.420798 7.176779 4.530115 5.371937 4.624074 43 H 6.813193 5.588193 6.670863 8.347794 9.325434 44 H 7.261055 8.340702 3.696198 4.694893 7.081778 45 H 7.979222 6.701733 7.471945 9.321987 11.165786 46 H 5.535880 4.965229 4.288135 5.996066 9.448525 47 H 9.713297 8.508974 8.810407 10.755608 13.263517 48 H 7.846761 7.236262 6.354757 8.060408 11.875645 41 42 43 44 45 41 H 0.000000 42 H 6.240427 0.000000 43 H 10.477862 7.589874 0.000000 44 H 5.812863 4.161989 9.319735 0.000000 45 H 11.661205 9.215370 2.264159 10.139449 0.000000 46 H 8.474612 7.866827 4.773336 7.333092 4.286454 47 H 13.207977 11.078402 4.708018 11.277674 2.455119 48 H 10.516637 10.006969 6.327841 8.855481 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991207645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3072 1958. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000001016 -0.000000786 2 9 0.000000096 -0.000000835 -0.000000272 3 9 -0.000000138 0.000000180 -0.000000114 4 8 -0.000000042 0.000000417 -0.000000010 5 7 -0.000000258 -0.000000399 0.000000905 6 7 0.000000035 -0.000000046 -0.000000524 7 7 0.000000029 0.000000212 0.000001270 8 7 -0.000000217 -0.000000225 0.000001693 9 7 -0.000000142 0.000001016 0.000000044 10 6 0.000000006 -0.000000070 0.000000178 11 6 0.000000064 -0.000000134 -0.000000418 12 6 0.000000029 -0.000000493 0.000000388 13 6 -0.000000059 0.000000032 -0.000000132 14 6 0.000000092 0.000000275 -0.000000945 15 6 0.000000110 -0.000000262 -0.000000409 16 6 0.000000085 -0.000000379 0.000000022 17 6 -0.000000084 0.000000523 0.000000066 18 6 0.000000050 -0.000000310 -0.000000412 19 6 0.000000032 -0.000000345 -0.000000122 20 6 -0.000000110 0.000000591 0.000000054 21 6 0.000000121 -0.000000833 0.000001142 22 6 0.000000144 -0.000000827 -0.000000524 23 6 0.000000194 0.000000210 -0.000000022 24 6 0.000000060 0.000000005 -0.000000358 25 6 -0.000000312 -0.000000185 0.000001577 26 6 0.000000178 -0.000000242 -0.000000377 27 6 -0.000000044 0.000000505 -0.000000324 28 6 -0.000000017 -0.000000065 -0.000000164 29 6 -0.000000129 0.000000762 -0.000000104 30 6 -0.000000048 0.000000542 -0.000000216 31 6 -0.000000066 0.000000841 -0.000000039 32 1 0.000000191 -0.000000442 -0.000000704 33 1 -0.000000022 -0.000000447 0.000000474 34 1 0.000000035 -0.000000855 0.000000268 35 1 0.000000019 0.000000647 -0.000000797 36 1 0.000000075 0.000000462 -0.000000917 37 1 0.000000103 0.000000238 -0.000001297 38 1 -0.000000102 0.000000531 0.000000547 39 1 -0.000000106 0.000000841 0.000000181 40 1 0.000000119 -0.000000673 -0.000000211 41 1 -0.000000132 0.000000956 0.000000119 42 1 -0.000000033 -0.000000970 0.000001057 43 1 0.000000211 -0.000001112 -0.000000649 44 1 -0.000000272 0.000000313 0.000001922 45 1 0.000000162 -0.000000617 -0.000000607 46 1 -0.000000019 0.000000688 -0.000000120 47 1 0.000000083 -0.000000173 -0.000000368 48 1 -0.000000168 0.000001169 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000038 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 74 76 119 169 DE= -2.14D-11 DEPred=-3.96D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00315 0.00327 0.00472 0.00652 Eigenvalues --- 0.00936 0.01065 0.01222 0.01581 0.01770 Eigenvalues --- 0.01860 0.01995 0.02044 0.02112 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02237 0.02238 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02384 0.02446 0.02541 Eigenvalues --- 0.02690 0.02968 0.03232 0.03972 0.04969 Eigenvalues --- 0.05165 0.05246 0.05495 0.05607 0.05690 Eigenvalues --- 0.05858 0.06179 0.06612 0.06769 0.07570 Eigenvalues --- 0.08254 0.08559 0.09073 0.09461 0.12696 Eigenvalues --- 0.14237 0.15488 0.15644 0.15987 0.16000 Eigenvalues --- 0.16003 0.16004 0.16023 0.16028 0.16038 Eigenvalues --- 0.16056 0.16141 0.16233 0.16940 0.17661 Eigenvalues --- 0.18204 0.19730 0.21940 0.22079 0.22258 Eigenvalues --- 0.22886 0.23162 0.23442 0.24139 0.24260 Eigenvalues --- 0.24480 0.24898 0.24954 0.25118 0.25451 Eigenvalues --- 0.25741 0.26008 0.26430 0.27382 0.27730 Eigenvalues --- 0.28907 0.29372 0.29720 0.30827 0.32259 Eigenvalues --- 0.32831 0.33022 0.34499 0.34646 0.34709 Eigenvalues --- 0.34790 0.34943 0.35118 0.35262 0.35478 Eigenvalues --- 0.35543 0.35594 0.35629 0.35667 0.35732 Eigenvalues --- 0.35878 0.35930 0.36054 0.36129 0.36627 Eigenvalues --- 0.38283 0.41086 0.42722 0.42972 0.43104 Eigenvalues --- 0.43612 0.44703 0.45780 0.46537 0.46935 Eigenvalues --- 0.47327 0.47369 0.47968 0.48169 0.48892 Eigenvalues --- 0.49703 0.50000 0.51473 0.52381 0.52858 Eigenvalues --- 0.53880 0.55105 0.56745 0.59579 0.63696 Eigenvalues --- 0.65791 0.69810 1.30776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.03450733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84802 0.15198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 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0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 -0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 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3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 -0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 -0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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=-1.244409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759727 2.566665 2 9 0 -3.543447 -1.055022 1.754644 3 9 0 -7.013405 -1.082258 -1.381416 4 8 0 -0.862330 0.244492 -1.287206 5 7 0 -2.099032 2.037831 0.691495 6 7 0 1.536903 -1.035413 0.247048 7 7 0 -1.809557 2.731376 -0.433504 8 7 0 -3.459863 3.749810 0.708002 9 7 0 8.612180 1.017408 -1.643665 10 6 0 -1.548992 -0.227371 -0.153782 11 6 0 -0.892897 -1.582422 0.254263 12 6 0 -1.400889 0.801086 0.990625 13 6 0 -3.031319 -0.457725 -0.478491 14 6 0 -0.803445 -2.536933 -0.940221 15 6 0 0.470512 -1.411102 0.874465 16 6 0 -3.957856 -0.859287 0.478592 17 6 0 -3.517292 -0.278518 -1.772414 18 6 0 2.641099 -0.991996 1.073309 19 6 0 -5.295855 -1.076209 0.211066 20 6 0 -4.853215 -0.484074 -2.093823 21 6 0 -3.086829 2.660100 1.352038 22 6 0 2.395865 -1.350533 2.367409 23 6 0 -5.720538 -0.879302 -1.091554 24 6 0 3.935185 -0.570504 0.506052 25 6 0 -2.652993 3.745244 -0.378266 26 6 0 5.119435 -0.637614 1.247377 27 6 0 3.985965 -0.089404 -0.805818 28 6 0 6.322552 -0.229843 0.699578 29 6 0 5.185199 0.319997 -1.363239 30 6 0 6.361205 0.252930 -0.611909 31 6 0 7.606806 0.676001 -1.183753 32 1 0 -1.543580 -2.021501 1.015014 33 1 0 -0.341153 1.025306 1.121052 34 1 0 -1.805792 0.414217 1.924128 35 1 0 -0.140022 -2.123268 -1.698994 36 1 0 -1.788606 -2.697620 -1.382205 37 1 0 -0.408839 -3.503367 -0.619132 38 1 0 -1.035541 1.201927 -1.363727 39 1 0 -2.814123 0.022706 -2.538475 40 1 0 -5.978577 -1.386728 0.991344 41 1 0 -5.223744 -0.343235 -3.101754 42 1 0 -3.491596 2.291172 2.283638 43 1 0 3.081599 -1.391239 3.199721 44 1 0 -2.680986 4.504535 -1.146535 45 1 0 5.108591 -1.019316 2.261964 46 1 0 3.068372 -0.041364 -1.378751 47 1 0 7.236033 -0.286036 1.280181 48 1 0 5.216756 0.693611 -2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629858 4.257932 6.293239 0.000000 5 N 5.098614 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299357 8.704128 3.122245 4.781462 7 N 5.972396 4.704378 6.520918 2.794752 1.352932 8 N 7.172559 4.918217 6.351552 4.797425 2.187009 9 N 9.349651 12.790729 15.768204 9.512666 11.010190 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691017 2.935884 6.377608 2.405900 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909609 14 C 3.909407 4.118977 6.393303 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031548 4.304785 16 C 5.218953 1.355860 3.584093 3.730771 3.448745 17 C 6.256453 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401699 5.638659 19 C 6.514864 2.335384 2.342224 4.862635 4.488623 20 C 7.391053 4.105140 2.351971 4.136255 4.658705 21 C 5.970945 3.764668 6.074126 4.212976 1.341372 22 C 1.717605 5.978146 10.132128 5.149384 5.873142 23 C 7.476085 3.587680 1.340416 4.990329 4.980385 24 C 3.983940 7.597610 11.121872 5.186149 6.576440 25 C 7.105448 5.327735 6.582117 4.035828 2.089622 26 C 4.709789 8.687755 12.422321 6.556199 7.718372 27 C 4.970125 8.011269 11.059078 4.883564 6.617724 28 C 6.082374 9.956506 13.524233 7.469594 8.721552 29 C 6.287467 9.370226 12.278949 6.048479 7.760986 30 C 6.764312 10.267105 13.463099 7.255037 8.744160 31 C 8.194885 11.660136 14.726884 8.480753 9.978699 32 H 2.772962 2.341069 6.045166 3.301370 4.109910 33 H 3.318789 3.870903 7.431225 2.584764 2.073611 34 H 3.408548 2.281848 6.347069 3.351357 2.059488 35 H 4.370566 4.965085 6.959019 2.509499 5.183329 36 H 4.781772 3.951888 5.468813 3.085942 5.178909 37 H 3.809020 4.631952 7.075530 3.833853 5.939644 38 H 5.231702 4.594307 6.399427 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329025 3.873602 40 H 6.910530 2.573424 2.606446 5.833408 5.183472 41 H 8.348627 5.187932 2.590097 4.760245 5.460956 42 H 5.864588 3.388146 6.100474 4.883940 2.130337 43 H 2.453821 6.789148 11.090148 6.193764 6.699900 44 H 8.045473 6.330036 7.073703 4.634141 3.130760 45 H 4.441693 8.666973 12.657842 7.060151 7.985133 46 H 4.893056 7.386597 10.135368 3.942146 5.942309 47 H 6.784520 10.817285 14.517732 8.512134 9.637964 48 H 7.108816 9.843589 12.398718 6.192878 8.047565 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630841 12.598832 0.000000 10 C 3.215019 2.983341 4.495784 10.344982 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543481 2.433346 3.607523 10.356053 1.545744 13 C 4.661414 3.415420 4.392581 11.794266 1.534859 14 C 3.023475 5.387402 7.021135 10.088715 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502455 4.282519 4.641595 12.885331 2.569405 17 C 5.495089 3.710593 4.731088 12.199184 2.548880 18 C 1.379798 5.995192 7.735626 6.861011 4.432524 19 C 6.832975 5.202639 5.187319 14.186497 3.859096 20 C 6.827683 4.728598 5.264735 13.556325 3.840253 21 C 6.021355 2.196512 1.319623 12.187677 3.601378 22 C 2.309339 6.495588 7.940824 7.767782 4.814540 23 C 7.381509 5.363376 5.456898 14.468212 4.325069 24 C 2.456619 6.692326 8.566950 5.386746 5.534376 25 C 6.387560 1.319986 1.353158 11.659607 4.129271 26 C 3.740780 7.885834 9.651154 4.826644 6.826381 27 C 2.828668 6.456276 8.513024 4.829998 5.574939 28 C 4.874029 8.728338 10.560935 3.505542 7.917666 29 C 4.211915 7.456928 9.528419 3.508449 6.863799 30 C 5.066707 8.540250 10.508269 2.591493 7.937996 31 C 6.466827 9.667230 11.640370 1.157089 9.257730 32 H 3.324382 4.975820 6.088877 10.928998 2.141265 33 H 2.921907 2.735604 4.161717 9.370480 2.157146 34 H 4.010940 3.305702 3.916771 11.028469 2.189816 35 H 2.789729 5.287379 7.162962 9.298814 2.822640 36 H 4.059115 5.511304 6.980790 11.047450 2.769218 37 H 3.259905 6.392847 7.979888 10.142281 3.499807 38 H 3.770644 1.950290 4.081802 9.653545 1.941776 39 H 5.273536 3.574486 4.984767 11.504369 2.711061 40 H 7.560412 6.030729 5.727847 15.020430 4.719814 41 H 7.576274 5.313140 5.863321 13.978918 4.712511 42 H 6.363935 3.225817 2.147385 12.788572 4.007217 43 H 3.351265 7.356609 8.685032 7.736103 5.834634 44 H 7.100963 2.100451 2.148387 11.829742 4.965672 45 H 4.100866 8.318294 9.928634 5.628261 7.126460 46 H 2.444740 5.689971 7.832330 5.650220 4.780711 47 H 5.840292 9.688353 11.446294 3.484483 8.901481 48 H 4.840820 7.570428 9.703679 3.489457 7.181972 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422629 5.905070 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733286 4.804582 2.435015 4.684620 6.165402 21 C 4.900759 2.535537 3.615903 6.121882 5.427471 22 C 3.916007 4.576062 6.192784 4.752214 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530800 7.036634 5.330400 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166609 6.682096 8.333413 6.593444 4.727561 27 C 5.211158 5.747902 7.034564 5.380234 4.114444 28 C 7.354622 7.797375 9.430518 7.667557 5.972632 29 C 6.571055 7.010612 8.300531 6.648673 5.498391 30 C 7.532646 7.944727 9.420315 7.695669 6.299093 31 C 8.911415 9.267262 10.721588 9.006363 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834568 4.233023 3.100829 35 H 2.162070 4.168414 3.552922 1.089488 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626154 4.949019 40 H 5.142541 5.073633 3.421957 5.642331 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086878 2.874595 3.923984 6.397657 5.602758 43 H 4.950646 5.457023 7.195031 5.791831 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353409 6.877754 8.607184 6.892701 4.856998 46 H 4.553377 5.128154 6.179811 4.627217 3.701627 47 H 8.295338 8.709885 10.418298 8.638862 6.870419 48 H 7.031987 7.427488 8.542424 6.982329 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729300 4.310797 6.798872 4.487942 4.987977 22 C 6.646707 7.297450 1.365057 7.992974 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798466 1.474481 9.249587 9.165304 25 C 4.861952 4.345264 7.250926 5.529778 5.066680 26 C 9.112485 9.156481 2.509589 10.475905 10.518600 27 C 8.083732 7.567625 2.480818 9.389357 8.941243 28 C 10.302030 10.145720 3.778048 11.659432 11.522391 29 C 9.400985 8.732640 3.759061 10.690198 10.097032 30 C 10.435959 9.960617 4.269542 11.761417 11.335892 31 C 11.783969 11.180482 5.703928 13.095588 12.546957 32 H 2.732621 3.834486 4.309851 3.952148 4.793979 33 H 4.128557 4.489984 3.600780 5.458343 5.742156 34 H 2.888384 4.132013 4.740904 4.163711 5.122269 35 H 4.573334 3.848953 4.086573 5.597077 5.005700 36 H 3.398188 2.998779 5.344249 4.179507 3.846818 37 H 4.559790 4.625169 4.298077 5.519352 5.571653 38 H 4.022769 2.918532 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660735 4.801617 7.060739 4.346281 5.358933 43 H 7.565808 8.337004 2.207954 8.900171 9.581536 44 H 5.748219 4.895786 7.966439 6.310731 5.522876 45 H 9.241563 9.551484 2.739008 10.604807 10.885631 46 H 7.313454 6.601680 2.664369 8.576638 7.966107 47 H 11.237185 11.178211 4.653450 12.602207 12.552810 48 H 9.734371 8.808978 4.626269 10.970970 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868485 0.000000 23 C 5.043306 8.835298 0.000000 24 C 7.775678 2.538228 9.791869 0.000000 25 C 2.087990 7.680927 5.595090 7.925388 0.000000 26 C 8.844696 3.029944 11.092071 1.398755 9.069884 27 C 7.889267 3.766727 9.742782 1.398227 7.678743 28 C 9.864781 4.410949 12.192866 2.419302 9.875397 29 C 9.015279 4.948615 10.974846 2.418631 8.610444 30 C 9.945697 5.212614 12.144156 2.795255 9.669881 31 C 11.167843 6.623556 13.418107 4.229659 10.739299 32 H 4.940910 4.218815 4.815519 5.690457 6.035509 33 H 3.203848 3.832660 6.120534 4.605638 3.871772 34 H 2.648081 4.578730 5.108108 5.994951 4.136968 35 H 6.393205 4.854222 5.749660 4.886780 6.519108 36 H 6.153587 5.777893 4.341757 6.391551 6.577656 37 H 7.003247 4.628227 5.943320 5.360809 7.591878 38 H 3.702625 5.675472 5.133692 5.598723 3.171079 39 H 4.708111 7.286800 3.369636 7.427934 4.306943 40 H 4.986895 8.486821 2.159289 9.959136 6.266775 41 H 5.781236 9.433177 2.138943 9.846516 5.544530 42 H 1.080659 6.923239 5.139261 8.155126 3.146953 43 H 7.607680 1.079181 9.805853 2.942459 8.489464 44 H 3.132015 8.509057 6.182847 8.500634 1.080530 45 H 9.029451 2.734906 11.337360 2.159061 9.482301 46 H 7.255454 4.024910 8.833435 2.140989 6.933498 47 H 10.735286 5.073702 13.185213 3.402323 10.807150 48 H 9.313785 5.888652 11.124711 3.401640 8.674869 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809178 6.133865 8.073758 7.511003 8.384839 33 H 5.709578 4.866144 6.793968 6.099978 6.965724 34 H 7.037266 6.422671 8.245260 7.725906 8.553206 35 H 6.208878 4.685951 7.148641 5.868582 7.006712 36 H 7.673289 6.362444 8.730099 7.598706 8.701639 37 H 6.500632 5.568151 7.600433 6.816530 7.742307 38 H 6.934371 5.214818 7.774878 6.282946 7.495177 39 H 8.815330 7.018253 9.696783 8.090656 9.378235 40 H 11.126212 10.208082 12.358854 11.536328 12.551060 41 H 11.224213 9.494972 12.156477 10.573949 11.864475 42 H 9.154315 8.433612 10.255840 9.616238 10.469781 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644640 8.103617 10.338576 8.912586 10.006158 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282765 3.277210 0.000000 34 H 9.915869 2.613038 1.778631 0.000000 35 H 8.253165 3.057151 4.231622 4.726588 0.000000 36 H 9.984713 2.502766 4.713979 4.540448 1.774279 37 H 9.057400 2.480725 4.851979 4.875153 1.772862 38 H 8.660205 4.038193 2.586020 3.467530 3.459954 39 H 10.528905 4.291893 4.529120 4.591823 3.529978 40 H 13.912172 4.480256 6.133129 4.639571 6.470636 41 H 13.013093 5.771304 6.598840 6.124999 5.566011 42 H 11.739085 4.899318 3.588776 2.548360 6.825078 43 H 6.630673 5.153878 4.677156 5.364085 5.908648 44 H 10.977146 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841831 5.931431 7.069502 6.667522 46 H 4.598915 5.560679 4.360236 5.905425 3.838056 47 H 2.670947 8.953422 7.691469 9.091734 8.164380 48 H 2.672875 8.037524 6.577195 8.241476 6.090483 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128709 4.680006 2.435970 0.000000 40 H 4.990794 6.172177 6.056492 4.945695 0.000000 41 H 4.505568 6.271615 4.790543 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371935 4.624072 43 H 6.813192 5.588192 6.670863 8.347795 9.325435 44 H 7.261055 8.340702 3.696198 4.694893 7.081780 45 H 7.979224 6.701736 7.471942 9.321987 11.165785 46 H 5.535879 4.965228 4.288135 5.996067 9.448526 47 H 9.713298 8.508977 8.810404 10.755608 13.263516 48 H 7.846760 7.236262 6.354756 8.060407 11.875645 41 42 43 44 45 41 H 0.000000 42 H 6.240423 0.000000 43 H 10.477863 7.589879 0.000000 44 H 5.812863 4.161989 9.319736 0.000000 45 H 11.661205 9.215369 2.264158 10.139444 0.000000 46 H 8.474612 7.866829 4.773337 7.333092 4.286455 47 H 13.207977 11.078401 4.708017 11.277668 2.455119 48 H 10.516637 10.006971 6.327842 8.855480 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990918586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3485 3245. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000000938 -0.000000560 2 9 0.000000113 -0.000000824 -0.000000218 3 9 -0.000000029 0.000000166 -0.000000091 4 8 -0.000000040 0.000000422 0.000000082 5 7 -0.000000098 -0.000000506 0.000000946 6 7 0.000000306 -0.000000191 -0.000000418 7 7 -0.000000080 0.000000076 0.000001026 8 7 0.000000012 -0.000000399 0.000001672 9 7 -0.000000049 0.000001018 0.000000035 10 6 0.000000018 -0.000000012 0.000000081 11 6 -0.000000006 -0.000000152 -0.000000528 12 6 0.000000051 -0.000000504 0.000000364 13 6 0.000000027 0.000000064 -0.000000047 14 6 0.000000082 0.000000302 -0.000000957 15 6 0.000000199 -0.000000241 -0.000000512 16 6 0.000000050 -0.000000385 -0.000000004 17 6 -0.000000097 0.000000533 0.000000020 18 6 -0.000000052 -0.000000322 -0.000000599 19 6 0.000000008 -0.000000345 -0.000000165 20 6 -0.000000101 0.000000567 0.000000051 21 6 -0.000000016 -0.000000471 0.000001139 22 6 0.000000176 -0.000000690 -0.000000649 23 6 0.000000049 0.000000176 -0.000000026 24 6 -0.000000059 -0.000000027 -0.000000353 25 6 -0.000000528 -0.000000043 0.000001782 26 6 0.000000159 -0.000000331 -0.000000469 27 6 -0.000000023 0.000000611 -0.000000216 28 6 0.000000093 -0.000000057 -0.000000450 29 6 -0.000000015 0.000000842 0.000000029 30 6 -0.000000021 0.000000539 -0.000000186 31 6 -0.000000336 0.000000758 0.000000055 32 1 0.000000149 -0.000000476 -0.000000663 33 1 -0.000000001 -0.000000440 0.000000457 34 1 0.000000037 -0.000000855 0.000000307 35 1 0.000000018 0.000000664 -0.000000786 36 1 0.000000060 0.000000451 -0.000000920 37 1 0.000000131 0.000000214 -0.000001293 38 1 -0.000000135 0.000000513 0.000000536 39 1 -0.000000101 0.000000849 0.000000170 40 1 0.000000118 -0.000000672 -0.000000218 41 1 -0.000000120 0.000000946 0.000000127 42 1 0.000000008 -0.000001024 0.000001108 43 1 0.000000206 -0.000001082 -0.000000607 44 1 -0.000000262 0.000000279 0.000001908 45 1 0.000000163 -0.000000708 -0.000000579 46 1 -0.000000028 0.000000744 -0.000000082 47 1 0.000000050 -0.000000245 -0.000000399 48 1 -0.000000182 0.000001209 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000116 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 74 76 119 170 DE= 5.32D-11 DEPred=-1.24D-12 R=-4.28D+01 Trust test=-4.28D+01 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00064 0.00311 0.00326 0.00530 0.00659 Eigenvalues --- 0.00962 0.01104 0.01221 0.01582 0.01807 Eigenvalues --- 0.01862 0.01985 0.02041 0.02117 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02216 0.02233 Eigenvalues --- 0.02238 0.02239 0.02266 0.02275 0.02306 Eigenvalues --- 0.02309 0.02321 0.02383 0.02489 0.02542 Eigenvalues --- 0.02761 0.02967 0.03414 0.03966 0.04971 Eigenvalues --- 0.05169 0.05297 0.05495 0.05610 0.05689 Eigenvalues --- 0.05858 0.06199 0.06608 0.06876 0.07824 Eigenvalues --- 0.08535 0.08722 0.09347 0.09459 0.12692 Eigenvalues --- 0.14256 0.15489 0.15963 0.15987 0.16003 Eigenvalues --- 0.16004 0.16008 0.16025 0.16028 0.16038 Eigenvalues --- 0.16116 0.16210 0.16311 0.17030 0.17848 Eigenvalues --- 0.18428 0.19971 0.21935 0.22037 0.22256 Eigenvalues --- 0.22933 0.23171 0.23493 0.24150 0.24244 Eigenvalues --- 0.24623 0.24900 0.24973 0.25126 0.25466 Eigenvalues --- 0.25740 0.26020 0.26418 0.27420 0.28081 Eigenvalues --- 0.28953 0.29391 0.29811 0.31168 0.32287 Eigenvalues --- 0.32919 0.33045 0.34513 0.34652 0.34712 Eigenvalues --- 0.34790 0.34954 0.35120 0.35275 0.35479 Eigenvalues --- 0.35542 0.35607 0.35640 0.35693 0.35735 Eigenvalues --- 0.35879 0.35929 0.36092 0.36147 0.36704 Eigenvalues --- 0.38321 0.41387 0.42970 0.43022 0.43149 Eigenvalues --- 0.43623 0.44703 0.45761 0.46540 0.46948 Eigenvalues --- 0.47342 0.47700 0.48011 0.48173 0.49221 Eigenvalues --- 0.49718 0.50003 0.51595 0.52396 0.52985 Eigenvalues --- 0.53853 0.55328 0.56740 0.59478 0.63924 Eigenvalues --- 0.65847 0.71092 1.31305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.05501502D-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: 0.10831 0.89169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.587800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759723 2.566665 2 9 0 -3.543447 -1.055021 1.754644 3 9 0 -7.013404 -1.082261 -1.381416 4 8 0 -0.862331 0.244494 -1.287207 5 7 0 -2.099034 2.037831 0.691495 6 7 0 1.536904 -1.035412 0.247047 7 7 0 -1.809563 2.731376 -0.433505 8 7 0 -3.459865 3.749811 0.708006 9 7 0 8.612183 1.017403 -1.643664 10 6 0 -1.548993 -0.227370 -0.153783 11 6 0 -0.892896 -1.582420 0.254262 12 6 0 -1.400890 0.801087 0.990624 13 6 0 -3.031319 -0.457725 -0.478492 14 6 0 -0.803444 -2.536931 -0.940222 15 6 0 0.470512 -1.411100 0.874465 16 6 0 -3.957856 -0.859287 0.478592 17 6 0 -3.517292 -0.278519 -1.772415 18 6 0 2.641099 -0.991995 1.073309 19 6 0 -5.295855 -1.076210 0.211066 20 6 0 -4.853215 -0.484076 -2.093824 21 6 0 -3.086829 2.660101 1.352041 22 6 0 2.395865 -1.350530 2.367409 23 6 0 -5.720538 -0.879304 -1.091554 24 6 0 3.935186 -0.570504 0.506052 25 6 0 -2.652999 3.745244 -0.378265 26 6 0 5.119436 -0.637616 1.247377 27 6 0 3.985967 -0.089403 -0.805818 28 6 0 6.322553 -0.229847 0.699578 29 6 0 5.185201 0.319997 -1.363239 30 6 0 6.361207 0.252927 -0.611908 31 6 0 7.606809 0.675997 -1.183752 32 1 0 -1.543579 -2.021500 1.015013 33 1 0 -0.341154 1.025308 1.121050 34 1 0 -1.805792 0.414218 1.924127 35 1 0 -0.140021 -2.123266 -1.698995 36 1 0 -1.788605 -2.697619 -1.382207 37 1 0 -0.408838 -3.503366 -0.619133 38 1 0 -1.035544 1.201929 -1.363729 39 1 0 -2.814123 0.022705 -2.538476 40 1 0 -5.978576 -1.386729 0.991344 41 1 0 -5.223744 -0.343238 -3.101754 42 1 0 -3.491593 2.291173 2.283643 43 1 0 3.081599 -1.391235 3.199721 44 1 0 -2.680995 4.504534 -1.146534 45 1 0 5.108592 -1.019320 2.261963 46 1 0 3.068374 -0.041361 -1.378751 47 1 0 7.236035 -0.286041 1.280181 48 1 0 5.216758 0.693611 -2.380250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629858 4.257931 6.293239 0.000000 5 N 5.098612 3.575241 6.179237 2.942916 0.000000 6 N 2.557510 5.299358 8.704129 3.122246 4.781464 7 N 5.972396 4.704376 6.520914 2.794752 1.352932 8 N 7.172556 4.918216 6.351554 4.797427 2.187009 9 N 9.349651 12.790730 15.768207 9.512669 11.010196 10 C 3.871287 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691015 2.935884 6.377609 2.405900 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909609 14 C 3.909408 4.118978 6.393303 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031549 4.304785 16 C 5.218952 1.355860 3.584093 3.730771 3.448744 17 C 6.256452 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401700 5.638661 19 C 6.514863 2.335384 2.342224 4.862635 4.488622 20 C 7.391052 4.105140 2.351971 4.136255 4.658705 21 C 5.970942 3.764667 6.074130 4.212978 1.341372 22 C 1.717605 5.978146 10.132127 5.149384 5.873142 23 C 7.476084 3.587680 1.340416 4.990329 4.980385 24 C 3.983940 7.597610 11.121873 5.186151 6.576444 25 C 7.105447 5.327733 6.582116 4.035829 2.089622 26 C 4.709789 8.687755 12.422322 6.556201 7.718376 27 C 4.970125 8.011270 11.059080 4.883566 6.617727 28 C 6.082374 9.956507 13.524234 7.469597 8.721557 29 C 6.287467 9.370228 12.278951 6.048482 7.760991 30 C 6.764312 10.267106 13.463101 7.255039 8.744165 31 C 8.194885 11.660137 14.726886 8.480756 9.978704 32 H 2.772962 2.341069 6.045165 3.301370 4.109910 33 H 3.318788 3.870903 7.431225 2.584763 2.073611 34 H 3.408545 2.281848 6.347070 3.351357 2.059488 35 H 4.370567 4.965086 6.959019 2.509499 5.183329 36 H 4.781772 3.951890 5.468812 3.085942 5.178909 37 H 3.809021 4.631953 7.075530 3.833853 5.939644 38 H 5.231703 4.594306 6.399426 0.975981 2.460425 39 H 6.470616 4.486010 4.493740 2.329025 3.873603 40 H 6.910529 2.573424 2.606446 5.833408 5.183470 41 H 8.348626 5.187932 2.590097 4.760245 5.460956 42 H 5.864583 3.388147 6.100481 4.883942 2.130337 43 H 2.453821 6.789147 11.090148 6.193765 6.699899 44 H 8.045472 6.330033 7.073699 4.634142 3.130760 45 H 4.441693 8.666973 12.657842 7.060153 7.985137 46 H 4.893056 7.386599 10.135370 3.942148 5.942311 47 H 6.784520 10.817285 14.517733 8.512137 9.637969 48 H 7.108816 9.843590 12.398720 6.192881 8.047569 6 7 8 9 10 6 N 0.000000 7 N 5.084357 0.000000 8 N 6.933869 2.250279 0.000000 9 N 7.605814 10.630851 12.598840 0.000000 10 C 3.215020 2.983340 4.495785 10.344984 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543482 2.433346 3.607523 10.356056 1.545744 13 C 4.661415 3.415417 4.392583 11.794269 1.534859 14 C 3.023474 5.387402 7.021136 10.088714 2.551157 15 C 1.293053 4.906082 6.489266 8.861456 2.556738 16 C 5.502456 4.282516 4.641595 12.885333 2.569405 17 C 5.495090 3.710590 4.731091 12.199187 2.548880 18 C 1.379798 5.995196 7.735628 6.861011 4.432525 19 C 6.832975 5.202635 5.187320 14.186499 3.859096 20 C 6.827684 4.728595 5.264739 13.556328 3.840253 21 C 6.021356 2.196512 1.319623 12.187682 3.601380 22 C 2.309339 6.495591 7.940823 7.767781 4.814540 23 C 7.381510 5.363372 5.456900 14.468214 4.325069 24 C 2.456619 6.692333 8.566953 5.386746 5.534377 25 C 6.387563 1.319986 1.353158 11.659618 4.129271 26 C 3.740780 7.885842 9.651158 4.826643 6.826382 27 C 2.828669 6.456282 8.513028 4.829998 5.574940 28 C 4.874029 8.728346 10.560940 3.505542 7.917668 29 C 4.211915 7.456935 9.528424 3.508449 6.863801 30 C 5.066707 8.540259 10.508274 2.591493 7.937998 31 C 6.466827 9.667239 11.640376 1.157089 9.257732 32 H 3.324382 4.975819 6.088877 10.928998 2.141265 33 H 2.921908 2.735605 4.161716 9.370483 2.157146 34 H 4.010940 3.305702 3.916770 11.028471 2.189816 35 H 2.789728 5.287379 7.162963 9.298814 2.822641 36 H 4.059115 5.511303 6.980791 11.047450 2.769218 37 H 3.259904 6.392847 7.979889 10.142279 3.499807 38 H 3.770647 1.950290 4.081804 9.653551 1.941776 39 H 5.273537 3.574485 4.984772 11.504373 2.711061 40 H 7.560413 6.030726 5.727846 15.020432 4.719814 41 H 7.576274 5.313138 5.863326 13.978921 4.712511 42 H 6.363935 3.225817 2.147385 12.788575 4.007219 43 H 3.351265 7.356610 8.685030 7.736103 5.834634 44 H 7.100968 2.100451 2.148387 11.829755 4.965672 45 H 4.100866 8.318301 9.928638 5.628261 7.126461 46 H 2.444740 5.689976 7.832333 5.650220 4.780713 47 H 5.840292 9.688362 11.446299 3.484483 8.901483 48 H 4.840821 7.570436 9.703684 3.489457 7.181974 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422630 5.905071 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900760 2.535537 3.615905 6.121884 5.427470 22 C 3.916007 4.576061 6.192784 4.752215 2.437116 23 C 5.060803 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530802 7.036635 5.330399 3.584173 25 C 5.646420 3.479898 4.221151 6.572851 6.157397 26 C 6.166609 6.682098 8.333414 6.593443 4.727561 27 C 5.211159 5.747904 7.034565 5.380234 4.114445 28 C 7.354622 7.797378 9.430520 7.667556 5.972632 29 C 6.571055 7.010614 8.300533 6.648673 5.498391 30 C 7.532646 7.944730 9.420317 7.695669 6.299093 31 C 8.911415 9.267265 10.721590 9.006362 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834569 4.233022 3.100829 35 H 2.162070 4.168414 3.552922 1.089488 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769920 3.755747 39 H 3.750590 3.880420 2.126387 3.626153 4.949019 40 H 5.142541 5.073633 3.421957 5.642332 6.450193 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086879 2.874595 3.923988 6.397659 5.602758 43 H 4.950646 5.457022 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019265 7.290404 7.000797 45 H 6.353409 6.877757 8.607185 6.892699 4.856998 46 H 4.553378 5.128155 6.179812 4.627218 3.701628 47 H 8.295337 8.709888 10.418299 8.638860 6.870419 48 H 7.031988 7.427490 8.542426 6.982329 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627029 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729302 4.310801 6.798872 4.487944 4.987981 22 C 6.646707 7.297450 1.365057 7.992973 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798467 1.474481 9.249587 9.165305 25 C 4.861950 4.345264 7.250929 5.529775 5.066680 26 C 9.112486 9.156482 2.509589 10.475905 10.518601 27 C 8.083734 7.567626 2.480818 9.389359 8.941245 28 C 10.302031 10.145722 3.778048 11.659433 11.522392 29 C 9.400986 8.732642 3.759061 10.690200 10.097034 30 C 10.435960 9.960620 4.269542 11.761419 11.335895 31 C 11.783970 11.180485 5.703928 13.095590 12.546960 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489984 3.600781 5.458344 5.742156 34 H 2.888385 4.132014 4.740904 4.163712 5.122270 35 H 4.573335 3.848953 4.086573 5.597077 5.005699 36 H 3.398189 2.998778 5.344249 4.179508 3.846817 37 H 4.559790 4.625169 4.298076 5.519352 5.571652 38 H 4.022768 2.918531 4.926475 5.081353 4.236776 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660738 4.801623 7.060738 4.346286 5.358940 43 H 7.565807 8.337004 2.207954 8.900170 9.581536 44 H 5.748216 4.895785 7.966444 6.310727 5.522874 45 H 9.241564 9.551485 2.739008 10.604807 10.885631 46 H 7.313455 6.601682 2.664370 8.576640 7.966109 47 H 11.237186 11.178212 4.653450 12.602207 12.552812 48 H 9.734373 8.808980 4.626269 10.970972 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868483 0.000000 23 C 5.043309 8.835297 0.000000 24 C 7.775680 2.538228 9.791869 0.000000 25 C 2.087990 7.680928 5.595089 7.925394 0.000000 26 C 8.844698 3.029944 11.092072 1.398755 9.069891 27 C 7.889269 3.766727 9.742784 1.398227 7.678749 28 C 9.864785 4.410949 12.192867 2.419302 9.875405 29 C 9.015283 4.948615 10.974848 2.418631 8.610452 30 C 9.945701 5.212614 12.144158 2.795255 9.669890 31 C 11.167847 6.623556 13.418109 4.229659 10.739308 32 H 4.940910 4.218814 4.815519 5.690457 6.035508 33 H 3.203847 3.832660 6.120535 4.605640 3.871772 34 H 2.648080 4.578728 5.108109 5.994951 4.136967 35 H 6.393207 4.854223 5.749660 4.886779 6.519109 36 H 6.153589 5.777893 4.341756 6.391551 6.577656 37 H 7.003248 4.628228 5.943319 5.360808 7.591878 38 H 3.702627 5.675473 5.133691 5.598727 3.171081 39 H 4.708116 7.286800 3.369636 7.427935 4.306945 40 H 4.986896 8.486821 2.159289 9.959137 6.266772 41 H 5.781241 9.433176 2.138943 9.846517 5.544530 42 H 1.080659 6.923235 5.139268 8.155126 3.146953 43 H 7.607677 1.079181 9.805852 2.942459 8.489464 44 H 3.132015 8.509058 6.182844 8.500641 1.080530 45 H 9.029453 2.734905 11.337361 2.159061 9.482308 46 H 7.255456 4.024910 8.833437 2.140989 6.933502 47 H 10.735289 5.073701 13.185214 3.402323 10.807159 48 H 9.313788 5.888652 11.124714 3.401640 8.674877 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133865 8.073758 7.511004 8.384839 33 H 5.709581 4.866146 6.793971 6.099980 6.965727 34 H 7.037267 6.422671 8.245261 7.725907 8.553207 35 H 6.208877 4.685951 7.148640 5.868582 7.006712 36 H 7.673288 6.362444 8.730098 7.598707 8.701639 37 H 6.500630 5.568150 7.600431 6.816529 7.742305 38 H 6.934376 5.214822 7.774883 6.282951 7.495182 39 H 8.815332 7.018255 9.696785 8.090659 9.378238 40 H 11.126212 10.208083 12.358854 11.536330 12.551061 41 H 11.224214 9.494974 12.156478 10.573952 11.864477 42 H 9.154315 8.433613 10.255841 9.616239 10.469782 43 H 2.921022 4.307783 4.254800 5.307924 5.290332 44 H 9.644649 8.103625 10.338587 8.912596 10.006168 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282768 3.277211 0.000000 34 H 9.915871 2.613037 1.778631 0.000000 35 H 8.253164 3.057151 4.231622 4.726587 0.000000 36 H 9.984712 2.502766 4.713979 4.540448 1.774279 37 H 9.057398 2.480725 4.851980 4.875153 1.772862 38 H 8.660211 4.038193 2.586020 3.467531 3.459954 39 H 10.528908 4.291892 4.529120 4.591824 3.529977 40 H 13.912173 4.480256 6.133129 4.639571 6.470636 41 H 13.013096 5.771303 6.598840 6.125000 5.566010 42 H 11.739087 4.899319 3.588775 2.548360 6.825079 43 H 6.630672 5.153878 4.677156 5.364083 5.908649 44 H 10.977158 6.968150 4.766740 5.188991 7.119655 45 H 4.581281 6.841830 5.931434 7.069503 6.667520 46 H 4.598915 5.560680 4.360237 5.905425 3.838057 47 H 2.670946 8.953421 7.691472 9.091736 8.164379 48 H 2.672875 8.037525 6.577197 8.241477 6.090484 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680005 2.435969 0.000000 40 H 4.990795 6.172177 6.056491 4.945695 0.000000 41 H 4.505567 6.271613 4.790542 2.501493 4.290932 42 H 6.420800 7.176780 4.530116 5.371941 4.624076 43 H 6.813192 5.588193 6.670865 8.347795 9.325434 44 H 7.261054 8.340702 3.696199 4.694893 7.081776 45 H 7.979222 6.701734 7.471947 9.321988 11.165785 46 H 5.535880 4.965229 4.288138 5.996069 9.448527 47 H 9.713297 8.508974 8.810410 10.755610 13.263517 48 H 7.846761 7.236262 6.354761 8.060410 11.875647 41 42 43 44 45 41 H 0.000000 42 H 6.240430 0.000000 43 H 10.477863 7.589874 0.000000 44 H 5.812861 4.161989 9.319738 0.000000 45 H 11.661206 9.215369 2.264158 10.139452 0.000000 46 H 8.474614 7.866830 4.773336 7.333098 4.286455 47 H 13.207979 11.078401 4.708017 11.277679 2.455119 48 H 10.516640 10.006972 6.327841 8.855490 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989808668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2842 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 -0.000001102 -0.000000526 2 9 0.000000118 -0.000000861 -0.000000216 3 9 -0.000000016 0.000000223 -0.000000078 4 8 -0.000000031 0.000000381 0.000000064 5 7 -0.000000116 -0.000000583 0.000001040 6 7 0.000000324 0.000000024 -0.000000344 7 7 0.000000203 0.000000196 0.000001087 8 7 -0.000000020 -0.000000539 0.000001501 9 7 -0.000000029 0.000001108 -0.000000018 10 6 0.000000018 -0.000000014 0.000000050 11 6 -0.000000040 -0.000000130 -0.000000529 12 6 0.000000026 -0.000000536 0.000000361 13 6 0.000000053 0.000000038 -0.000000030 14 6 0.000000087 0.000000291 -0.000000955 15 6 0.000000256 -0.000000234 -0.000000558 16 6 0.000000010 -0.000000400 0.000000016 17 6 -0.000000127 0.000000525 -0.000000027 18 6 -0.000000131 -0.000000281 -0.000000667 19 6 0.000000010 -0.000000334 -0.000000170 20 6 -0.000000112 0.000000592 0.000000077 21 6 -0.000000251 -0.000000415 0.000001037 22 6 0.000000225 -0.000000790 -0.000000690 23 6 0.000000038 0.000000167 -0.000000043 24 6 -0.000000076 -0.000000031 -0.000000362 25 6 -0.000000519 0.000000075 0.000001907 26 6 0.000000141 -0.000000224 -0.000000420 27 6 0.000000000 0.000000466 -0.000000239 28 6 0.000000092 0.000000092 -0.000000456 29 6 0.000000045 0.000000743 0.000000025 30 6 0.000000031 0.000000568 -0.000000222 31 6 -0.000000468 0.000000661 0.000000152 32 1 0.000000127 -0.000000476 -0.000000647 33 1 0.000000035 -0.000000448 0.000000467 34 1 0.000000017 -0.000000854 0.000000315 35 1 0.000000026 0.000000655 -0.000000784 36 1 0.000000058 0.000000460 -0.000000917 37 1 0.000000120 0.000000217 -0.000001283 38 1 -0.000000112 0.000000531 0.000000559 39 1 -0.000000090 0.000000848 0.000000173 40 1 0.000000118 -0.000000666 -0.000000221 41 1 -0.000000122 0.000000960 0.000000136 42 1 -0.000000024 -0.000001057 0.000001072 43 1 0.000000211 -0.000001120 -0.000000611 44 1 -0.000000213 0.000000268 0.000001919 45 1 0.000000155 -0.000000646 -0.000000564 46 1 -0.000000012 0.000000674 -0.000000092 47 1 0.000000029 -0.000000175 -0.000000380 48 1 -0.000000181 0.000001153 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000532 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 0.000000079 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 74 76 119 171 DE= -3.96D-11 DEPred=-8.59D-12 R= 4.61D+00 Trust test= 4.61D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00239 0.00321 0.00327 0.00456 0.00674 Eigenvalues --- 0.00935 0.01070 0.01220 0.01582 0.01773 Eigenvalues --- 0.01860 0.02005 0.02051 0.02111 0.02129 Eigenvalues --- 0.02174 0.02198 0.02204 0.02216 0.02236 Eigenvalues --- 0.02238 0.02239 0.02266 0.02275 0.02305 Eigenvalues --- 0.02307 0.02320 0.02385 0.02445 0.02541 Eigenvalues --- 0.02691 0.02965 0.03222 0.03985 0.04971 Eigenvalues --- 0.05153 0.05242 0.05494 0.05607 0.05690 Eigenvalues --- 0.05858 0.06184 0.06605 0.06743 0.07540 Eigenvalues --- 0.08188 0.08549 0.09022 0.09461 0.12718 Eigenvalues --- 0.14241 0.15487 0.15568 0.15987 0.15999 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16037 Eigenvalues --- 0.16054 0.16135 0.16244 0.16940 0.17640 Eigenvalues --- 0.18178 0.19759 0.21938 0.22069 0.22260 Eigenvalues --- 0.22879 0.23165 0.23416 0.24134 0.24270 Eigenvalues --- 0.24459 0.24901 0.24950 0.25139 0.25450 Eigenvalues --- 0.25738 0.26016 0.26501 0.27330 0.27727 Eigenvalues --- 0.28899 0.29382 0.29758 0.30819 0.32226 Eigenvalues --- 0.32803 0.33023 0.34480 0.34638 0.34701 Eigenvalues --- 0.34791 0.34943 0.35115 0.35249 0.35478 Eigenvalues --- 0.35543 0.35597 0.35627 0.35669 0.35732 Eigenvalues --- 0.35878 0.35930 0.36043 0.36127 0.36604 Eigenvalues --- 0.38285 0.41211 0.42852 0.42918 0.43101 Eigenvalues --- 0.43654 0.44725 0.45738 0.46535 0.46885 Eigenvalues --- 0.47226 0.47392 0.47951 0.48172 0.48795 Eigenvalues --- 0.49701 0.50007 0.51529 0.52371 0.52864 Eigenvalues --- 0.53867 0.55107 0.56743 0.59653 0.63640 Eigenvalues --- 0.66029 0.70318 1.30862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.55833260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81004 0.18996 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 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 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1.85524 A18 1.91647 0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 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1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 -0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 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D7 1.40387 -0.00000 0.00000 0.00001 0.00001 1.40388 D8 3.11045 -0.00000 -0.00000 -0.00000 -0.00000 3.11044 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 -0.00000 -0.00001 -0.00001 -0.99011 D11 1.09651 -0.00000 -0.00000 -0.00001 -0.00001 1.09650 D12 -3.12425 -0.00000 -0.00000 -0.00001 -0.00001 -3.12426 D13 2.11075 -0.00000 -0.00000 -0.00002 -0.00002 2.11074 D14 -2.08582 -0.00000 -0.00000 -0.00002 -0.00002 -2.08584 D15 -0.02339 -0.00000 -0.00000 -0.00002 -0.00002 -0.02341 D16 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D19 0.03582 -0.00000 0.00000 0.00001 0.00001 0.03583 D20 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 -0.00000 -0.00000 -0.00000 -3.12295 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 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0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 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 0.000014 0.000004 NO Predicted change in Energy=-1.211083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759728 2.566671 2 9 0 -3.543450 -1.055029 1.754644 3 9 0 -7.013404 -1.082250 -1.381420 4 8 0 -0.862327 0.244486 -1.287202 5 7 0 -2.099025 2.037829 0.691494 6 7 0 1.536901 -1.035418 0.247051 7 7 0 -1.809533 2.731377 -0.433500 8 7 0 -3.459857 3.749809 0.707983 9 7 0 8.612168 1.017426 -1.643671 10 6 0 -1.548992 -0.227376 -0.153778 11 6 0 -0.892898 -1.582427 0.254270 12 6 0 -1.400890 0.801082 0.990628 13 6 0 -3.031318 -0.457727 -0.478489 14 6 0 -0.803448 -2.536940 -0.940213 15 6 0 0.470511 -1.411107 0.874470 16 6 0 -3.957857 -0.859290 0.478592 17 6 0 -3.517290 -0.278515 -1.772413 18 6 0 2.641098 -0.991999 1.073311 19 6 0 -5.295856 -1.076210 0.211064 20 6 0 -4.853213 -0.484068 -2.093823 21 6 0 -3.086833 2.660097 1.352022 22 6 0 2.395866 -1.350533 2.367411 23 6 0 -5.720538 -0.879298 -1.091556 24 6 0 3.935182 -0.570504 0.506051 25 6 0 -2.652970 3.745245 -0.378272 26 6 0 5.119436 -0.637623 1.247370 27 6 0 3.985957 -0.089393 -0.805814 28 6 0 6.322550 -0.229848 0.699570 29 6 0 5.185189 0.320013 -1.363237 30 6 0 6.361197 0.252937 -0.611912 31 6 0 7.606796 0.676014 -1.183757 32 1 0 -1.543582 -2.021503 1.015022 33 1 0 -0.341153 1.025298 1.121060 34 1 0 -1.805799 0.414216 1.924130 35 1 0 -0.140026 -2.123277 -1.698987 36 1 0 -1.788610 -2.697628 -1.382196 37 1 0 -0.408843 -3.503374 -0.619122 38 1 0 -1.035529 1.201922 -1.363720 39 1 0 -2.814119 0.022710 -2.538472 40 1 0 -5.978579 -1.386729 0.991341 41 1 0 -5.223741 -0.343225 -3.101753 42 1 0 -3.491615 2.291167 2.283615 43 1 0 3.081601 -1.391235 3.199723 44 1 0 -2.680951 4.504538 -1.146540 45 1 0 5.108596 -1.019336 2.261954 46 1 0 3.068361 -0.041346 -1.378743 47 1 0 7.236034 -0.286047 1.280168 48 1 0 5.216741 0.693636 -2.380245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629855 4.257932 6.293239 0.000000 5 N 5.098613 3.575252 6.179238 2.942913 0.000000 6 N 2.557510 5.299357 8.704127 3.122239 4.781458 7 N 5.972388 4.704393 6.520934 2.794751 1.352932 8 N 7.172562 4.918227 6.351543 4.797417 2.187009 9 N 9.349651 12.790725 15.768193 9.512652 11.010171 10 C 3.871287 2.881831 5.665485 1.406702 2.479551 11 C 2.836173 3.091067 6.355018 2.390539 3.840854 12 C 3.691016 2.935887 6.377607 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909408 4.118971 6.393304 2.803604 5.026878 15 C 1.748577 4.124728 7.823437 3.031545 4.304783 16 C 5.218957 1.355860 3.584093 3.730772 3.448751 17 C 6.256456 3.611619 3.608557 2.749143 3.667118 18 C 2.536731 6.222284 9.962091 4.401692 5.638653 19 C 6.514869 2.335384 2.342223 4.862635 4.488628 20 C 7.391057 4.105140 2.351971 4.136255 4.658702 21 C 5.970951 3.764674 6.074111 4.212969 1.341372 22 C 1.717605 5.978150 10.132131 5.149378 5.873137 23 C 7.476090 3.587680 1.340416 4.990329 4.980386 24 C 3.983940 7.597610 11.121869 5.186141 6.576431 25 C 7.105444 5.327750 6.582127 4.035823 2.089622 26 C 4.709790 8.687758 12.422320 6.556192 7.718369 27 C 4.970124 8.011265 11.059070 4.883551 6.617705 28 C 6.082374 9.956508 13.524229 7.469586 8.721545 29 C 6.287467 9.370222 12.278939 6.048465 7.760966 30 C 6.764312 10.267103 13.463092 7.255025 8.744145 31 C 8.194885 11.660133 14.726874 8.480741 9.978681 32 H 2.772964 2.341065 6.045170 3.301370 4.109911 33 H 3.318782 3.870904 7.431225 2.584766 2.073611 34 H 3.408554 2.281850 6.347064 3.351357 2.059489 35 H 4.370566 4.965079 6.959016 2.509499 5.183327 36 H 4.781772 3.951880 5.468813 3.085945 5.178910 37 H 3.809020 4.631946 7.075533 3.833853 5.939644 38 H 5.231695 4.594311 6.399434 0.975981 2.460420 39 H 6.470618 4.486010 4.493740 2.329025 3.873595 40 H 6.910536 2.573424 2.606446 5.833408 5.183478 41 H 8.348631 5.187932 2.590097 4.760245 5.460952 42 H 5.864601 3.388145 6.100444 4.883932 2.130337 43 H 2.453821 6.789152 11.090152 6.193758 6.699894 44 H 8.045466 6.330052 7.073721 4.634137 3.130760 45 H 4.441695 8.666979 12.657844 7.060146 7.985137 46 H 4.893054 7.386590 10.135358 3.942130 5.942284 47 H 6.784521 10.817289 14.517730 8.512127 9.637960 48 H 7.108815 9.843581 12.398705 6.192863 8.047538 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605813 10.630804 12.598808 0.000000 10 C 3.215017 2.983344 4.495780 10.344973 0.000000 11 C 2.490622 4.463423 5.935307 10.035322 1.559848 12 C 3.543481 2.433345 3.607523 10.356044 1.545744 13 C 4.661413 3.415431 4.392576 11.794257 1.534859 14 C 3.023475 5.387405 7.021130 10.088717 2.551157 15 C 1.293053 4.906074 6.489265 8.861455 2.556737 16 C 5.502454 4.282534 4.641597 12.885325 2.569405 17 C 5.495087 3.710602 4.731073 12.199171 2.548880 18 C 1.379797 5.995175 7.735622 6.861010 4.432521 19 C 6.832974 5.202656 5.187319 14.186490 3.859096 20 C 6.827682 4.728610 5.264720 13.556312 3.840253 21 C 6.021355 2.196512 1.319623 12.187664 3.601373 22 C 2.309339 6.495573 7.940823 7.767781 4.814538 23 C 7.381508 5.363392 5.456890 14.468201 4.325070 24 C 2.456619 6.692304 8.566941 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659569 4.129271 26 C 3.740780 7.885816 9.651153 4.826643 6.826379 27 C 2.828668 6.456243 8.513002 4.829997 5.574931 28 C 4.874028 8.728314 10.560929 3.505541 7.917662 29 C 4.211914 7.456891 9.528393 3.508449 6.863790 30 C 5.066706 8.540218 10.508251 2.591493 7.937990 31 C 6.466826 9.667195 11.640348 1.157089 9.257722 32 H 3.324383 4.975823 6.088877 10.928998 2.141265 33 H 2.921905 2.735599 4.161719 9.370472 2.157146 34 H 4.010945 3.305702 3.916772 11.028467 2.189816 35 H 2.789729 5.287379 7.162954 9.298816 2.822640 36 H 4.059115 5.511312 6.980785 11.047452 2.769219 37 H 3.259906 6.392849 7.979885 10.142286 3.499807 38 H 3.770633 1.950288 4.081794 9.653521 1.941777 39 H 5.273533 3.574490 4.984748 11.504354 2.711061 40 H 7.560412 6.030748 5.727851 15.020424 4.719814 41 H 7.576272 5.313151 5.863302 13.978904 4.712511 42 H 6.363941 3.225818 2.147385 12.788571 4.007210 43 H 3.351265 7.356591 8.685031 7.736102 5.834632 44 H 7.100949 2.100451 2.148387 11.829692 4.965674 45 H 4.100865 8.318283 9.928643 5.628261 7.126460 46 H 2.444740 5.689933 7.832299 5.650219 4.780700 47 H 5.840291 9.688333 11.446292 3.484483 8.901479 48 H 4.840820 7.570385 9.703643 3.489456 7.181961 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157090 3.091456 1.391306 3.844192 4.480141 17 C 3.563012 3.644046 1.393744 3.627393 4.918466 18 C 3.675400 4.422628 5.905069 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862191 5.814057 20 C 4.733289 4.804580 2.435015 4.684623 6.165404 21 C 4.900757 2.535537 3.615893 6.121877 5.427472 22 C 3.916007 4.576060 6.192784 4.752215 2.437116 23 C 5.060804 5.081193 2.790246 5.191190 6.517451 24 C 4.939407 5.530798 7.036630 5.330400 3.584172 25 C 5.646419 3.479898 4.221157 6.572850 6.157390 26 C 6.166609 6.682098 8.333411 6.593442 4.727561 27 C 5.211157 5.747893 7.034556 5.380238 4.114444 28 C 7.354622 7.797375 9.430515 7.667556 5.972631 29 C 6.571054 7.010602 8.300521 6.648677 5.498390 30 C 7.532645 7.944721 9.420308 7.695671 6.299092 31 C 8.911413 9.267254 10.721579 9.006365 7.714852 32 H 1.093124 2.826295 2.624753 2.153234 2.109244 33 H 2.802851 1.091021 3.463367 4.141510 2.579859 34 H 2.758333 1.088596 2.834566 4.233023 3.100834 35 H 2.162070 4.168415 3.552920 1.089489 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223482 2.416013 2.742489 3.769922 3.755738 39 H 3.750594 3.880416 2.126387 3.626160 4.949020 40 H 5.142540 5.073634 3.421957 5.642327 6.450195 41 H 5.617358 5.715874 3.420722 5.387358 7.026751 42 H 5.086875 2.874596 3.923966 6.397650 5.602764 43 H 4.950646 5.457021 7.195031 5.791832 3.496425 44 H 6.496964 4.463365 5.019275 7.290405 7.000789 45 H 6.353409 6.877761 8.607185 6.892696 4.856998 46 H 4.553377 5.128139 6.179800 4.627225 3.701626 47 H 8.295337 8.709887 10.418295 8.638859 6.870419 48 H 7.031986 7.427474 8.542412 6.982335 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821505 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729296 4.310780 6.798873 4.487934 4.987958 22 C 6.646710 7.297450 1.365057 7.992977 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798461 1.474481 9.249585 9.165299 25 C 4.861964 4.345264 7.250912 5.529791 5.066683 26 C 9.112486 9.156477 2.509589 10.475906 10.518597 27 C 8.083726 7.567615 2.480818 9.389351 8.941234 28 C 10.302029 10.145714 3.778048 11.659431 11.522385 29 C 9.400978 8.732628 3.759061 10.690190 10.097020 30 C 10.435954 9.960608 4.269542 11.761412 11.335883 31 C 11.783962 11.180471 5.703927 13.095582 12.546946 32 H 2.732621 3.834491 4.309852 3.952150 4.793984 33 H 4.128557 4.489984 3.600776 5.458343 5.742155 34 H 2.888382 4.132009 4.740909 4.163708 5.122265 35 H 4.573330 3.848954 4.086573 5.597073 5.005700 36 H 3.398183 2.998785 5.344249 4.179503 3.846824 37 H 4.559787 4.625175 4.298078 5.519352 5.571659 38 H 4.022775 2.918538 4.926458 5.081360 4.236783 39 H 3.344956 1.082604 6.620725 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393703 1.083075 42 H 3.660720 4.801592 7.060750 4.346260 5.358903 43 H 7.565810 8.337004 2.207954 8.900175 9.581537 44 H 5.748234 4.895791 7.966420 6.310750 5.522885 45 H 9.241567 9.551483 2.739008 10.604811 10.885630 46 H 7.313445 6.601668 2.664369 8.576629 7.966096 47 H 11.237185 11.178205 4.653450 12.602207 12.552806 48 H 9.734361 8.808963 4.626268 10.970959 10.142633 21 22 23 24 25 21 C 0.000000 22 C 6.868490 0.000000 23 C 5.043291 8.835300 0.000000 24 C 7.775677 2.538228 9.791865 0.000000 25 C 2.087989 7.680916 5.595100 7.925368 0.000000 26 C 8.844702 3.029945 11.092070 1.398755 9.069869 27 C 7.889253 3.766726 9.742774 1.398227 7.678710 28 C 9.864784 4.410950 12.192862 2.419302 9.875376 29 C 9.015264 4.948614 10.974837 2.418631 8.610407 30 C 9.945689 5.212614 12.144149 2.795255 9.669851 31 C 11.167832 6.623556 13.418097 4.229659 10.739264 32 H 4.940908 4.218816 4.815523 5.690457 6.035511 33 H 3.203852 3.832654 6.120534 4.605634 3.871770 34 H 2.648082 4.578736 5.108103 5.994954 4.136968 35 H 6.393199 4.854222 5.749658 4.886780 6.519104 36 H 6.153580 5.777894 4.341757 6.391551 6.577659 37 H 7.003244 4.628228 5.943322 5.360810 7.591877 38 H 3.702618 5.675459 5.133699 5.598706 3.171074 39 H 4.708091 7.286798 3.369637 7.427926 4.306936 40 H 4.986892 8.486825 2.159289 9.959135 6.266791 41 H 5.781214 9.433177 2.138943 9.846511 5.544529 42 H 1.080659 6.923253 5.139233 8.155134 3.146953 43 H 7.607685 1.079181 9.805856 2.942459 8.489451 44 H 3.132014 8.509041 6.182863 8.500607 1.080530 45 H 9.029466 2.734907 11.337362 2.159061 9.482295 46 H 7.255432 4.024909 8.833425 2.140989 6.933458 47 H 10.735293 5.073703 13.185211 3.402323 10.807134 48 H 9.313761 5.888651 11.124699 3.401640 8.674824 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511003 8.384839 33 H 5.709579 4.866135 6.793967 6.099969 6.965719 34 H 7.037275 6.422667 8.245266 7.725902 8.553207 35 H 6.208875 4.685956 7.148639 5.868587 7.006713 36 H 7.673287 6.362448 8.730098 7.598710 8.701640 37 H 6.500630 5.568159 7.600432 6.816538 7.742310 38 H 6.934357 5.214794 7.774860 6.282921 7.495155 39 H 8.815324 7.018241 9.696774 8.090643 9.378224 40 H 11.126214 10.208077 12.358854 11.536322 12.551056 41 H 11.224208 9.494962 12.156469 10.573937 11.864464 42 H 9.154333 8.433607 10.255855 9.616232 10.469784 43 H 2.921024 4.307782 4.254801 5.307923 5.290333 44 H 9.644618 8.103577 10.338547 8.912540 10.006117 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282758 3.277206 0.000000 34 H 9.915868 2.613037 1.778631 0.000000 35 H 8.253166 3.057151 4.231624 4.726589 0.000000 36 H 9.984714 2.502766 4.713980 4.540447 1.774279 37 H 9.057404 2.480726 4.851978 4.875154 1.772862 38 H 8.660182 4.038193 2.586017 3.467528 3.459953 39 H 10.528891 4.291898 4.529119 4.591819 3.529981 40 H 13.912167 4.480256 6.133129 4.639568 6.470631 41 H 13.013080 5.771310 6.598839 6.124994 5.566012 42 H 11.739086 4.899315 3.588784 2.548363 6.825070 43 H 6.630672 5.153880 4.677148 5.364090 5.908649 44 H 10.977100 6.968154 4.766736 5.188992 7.119650 45 H 4.581281 6.841831 5.931436 7.069516 6.667516 46 H 4.598915 5.560679 4.360222 5.905416 3.838065 47 H 2.670946 8.953422 7.691470 9.091743 8.164376 48 H 2.672874 8.037524 6.577182 8.241468 6.090490 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971646 4.804891 0.000000 39 H 3.128719 4.680014 2.435974 0.000000 40 H 4.990788 6.172175 6.056498 4.945695 0.000000 41 H 4.505576 6.271622 4.790549 2.501494 4.290932 42 H 6.420784 7.176774 4.530107 5.371910 4.624055 43 H 6.813193 5.588194 6.670850 8.347792 9.325440 44 H 7.261061 8.340702 3.696194 4.694890 7.081802 45 H 7.979220 6.701729 7.471932 9.321983 11.165791 46 H 5.535885 4.965240 4.288106 5.996053 9.448517 47 H 9.713296 8.508974 8.810389 10.755600 13.263518 48 H 7.846765 7.236273 6.354727 8.060391 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240390 0.000000 43 H 10.477864 7.589895 0.000000 44 H 5.812869 4.161989 9.319718 0.000000 45 H 11.661203 9.215397 2.264162 10.139430 0.000000 46 H 8.474601 7.866815 4.773335 7.333046 4.286454 47 H 13.207971 11.078421 4.708019 11.277642 2.455119 48 H 10.516621 10.006956 6.327840 8.855424 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2996043091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1744. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000000966 -0.000000895 2 9 0.000000095 -0.000000812 -0.000000272 3 9 -0.000000092 0.000000172 -0.000000091 4 8 -0.000000134 0.000000381 0.000000085 5 7 -0.000000319 -0.000000289 0.000000772 6 7 -0.000000134 -0.000000033 -0.000000580 7 7 -0.000000156 0.000000154 0.000001309 8 7 -0.000000289 -0.000000228 0.000001769 9 7 -0.000000147 0.000000968 0.000000046 10 6 0.000000067 -0.000000065 0.000000060 11 6 0.000000144 -0.000000208 -0.000000430 12 6 0.000000035 -0.000000438 0.000000488 13 6 -0.000000024 0.000000041 -0.000000137 14 6 0.000000072 0.000000315 -0.000000905 15 6 -0.000000071 -0.000000324 -0.000000364 16 6 0.000000055 -0.000000384 -0.000000034 17 6 -0.000000021 0.000000512 0.000000159 18 6 0.000000174 -0.000000351 -0.000000307 19 6 0.000000132 -0.000000334 -0.000000068 20 6 -0.000000084 0.000000593 0.000000043 21 6 0.000000224 -0.000000876 0.000001340 22 6 0.000000129 -0.000000824 -0.000000451 23 6 0.000000089 0.000000213 -0.000000079 24 6 0.000000135 0.000000023 -0.000000313 25 6 -0.000000147 -0.000000183 0.000001430 26 6 0.000000159 -0.000000255 -0.000000340 27 6 -0.000000042 0.000000526 -0.000000348 28 6 -0.000000014 -0.000000080 -0.000000086 29 6 -0.000000221 0.000000779 -0.000000214 30 6 -0.000000050 0.000000515 -0.000000193 31 6 0.000000070 0.000000933 -0.000000076 32 1 0.000000233 -0.000000424 -0.000000761 33 1 -0.000000069 -0.000000430 0.000000484 34 1 0.000000044 -0.000000847 0.000000247 35 1 0.000000012 0.000000632 -0.000000803 36 1 0.000000067 0.000000460 -0.000000930 37 1 0.000000104 0.000000243 -0.000001307 38 1 -0.000000111 0.000000520 0.000000533 39 1 -0.000000135 0.000000826 0.000000158 40 1 0.000000093 -0.000000674 -0.000000224 41 1 -0.000000123 0.000000952 0.000000113 42 1 0.000000007 -0.000000988 0.000001036 43 1 0.000000206 -0.000001130 -0.000000657 44 1 -0.000000286 0.000000336 0.000001887 45 1 0.000000155 -0.000000621 -0.000000624 46 1 -0.000000048 0.000000686 -0.000000137 47 1 0.000000091 -0.000000184 -0.000000364 48 1 -0.000000160 0.000001166 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000062 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 74 76 119 172 DE= 1.64D-11 DEPred=-1.21D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00218 0.00317 0.00329 0.00485 0.00656 Eigenvalues --- 0.00940 0.01075 0.01226 0.01583 0.01778 Eigenvalues --- 0.01861 0.01996 0.02046 0.02113 0.02130 Eigenvalues --- 0.02174 0.02198 0.02204 0.02217 0.02235 Eigenvalues --- 0.02237 0.02238 0.02267 0.02274 0.02305 Eigenvalues --- 0.02308 0.02320 0.02385 0.02452 0.02542 Eigenvalues --- 0.02697 0.02972 0.03242 0.03983 0.04971 Eigenvalues --- 0.05174 0.05260 0.05495 0.05607 0.05690 Eigenvalues --- 0.05859 0.06181 0.06612 0.06768 0.07634 Eigenvalues --- 0.08237 0.08558 0.09028 0.09460 0.12704 Eigenvalues --- 0.14240 0.15492 0.15646 0.15987 0.16000 Eigenvalues --- 0.16003 0.16005 0.16024 0.16029 0.16037 Eigenvalues --- 0.16059 0.16137 0.16237 0.16946 0.17727 Eigenvalues --- 0.18189 0.19757 0.21943 0.22063 0.22256 Eigenvalues --- 0.22883 0.23170 0.23429 0.24140 0.24261 Eigenvalues --- 0.24486 0.24902 0.24943 0.25115 0.25447 Eigenvalues --- 0.25748 0.26017 0.26457 0.27436 0.27766 Eigenvalues --- 0.28932 0.29383 0.29735 0.30822 0.32242 Eigenvalues --- 0.32826 0.33031 0.34501 0.34647 0.34717 Eigenvalues --- 0.34791 0.34949 0.35122 0.35267 0.35478 Eigenvalues --- 0.35543 0.35597 0.35630 0.35667 0.35732 Eigenvalues --- 0.35881 0.35930 0.36057 0.36127 0.36602 Eigenvalues --- 0.38331 0.41182 0.42797 0.42976 0.43129 Eigenvalues --- 0.43643 0.44719 0.45806 0.46539 0.46932 Eigenvalues --- 0.47319 0.47393 0.47988 0.48171 0.48877 Eigenvalues --- 0.49714 0.50028 0.51492 0.52392 0.52888 Eigenvalues --- 0.53902 0.55133 0.56752 0.59608 0.63724 Eigenvalues --- 0.65973 0.70536 1.30856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.11634992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18228773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90836 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000014 0.000004 NO Predicted change in Energy=-1.048177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759730 2.566663 2 9 0 -3.543448 -1.055017 1.754645 3 9 0 -7.013405 -1.082257 -1.381416 4 8 0 -0.862331 0.244492 -1.287208 5 7 0 -2.099034 2.037830 0.691495 6 7 0 1.536903 -1.035411 0.247047 7 7 0 -1.809564 2.731374 -0.433507 8 7 0 -3.459861 3.749813 0.708008 9 7 0 8.612182 1.017407 -1.643663 10 6 0 -1.548992 -0.227371 -0.153784 11 6 0 -0.892896 -1.582421 0.254262 12 6 0 -1.400890 0.801086 0.990623 13 6 0 -3.031319 -0.457725 -0.478492 14 6 0 -0.803445 -2.536932 -0.940222 15 6 0 0.470512 -1.411102 0.874464 16 6 0 -3.957856 -0.859285 0.478593 17 6 0 -3.517291 -0.278520 -1.772416 18 6 0 2.641099 -0.991997 1.073309 19 6 0 -5.295856 -1.076206 0.211066 20 6 0 -4.853215 -0.484077 -2.093824 21 6 0 -3.086825 2.660103 1.352043 22 6 0 2.395866 -1.350536 2.367407 23 6 0 -5.720539 -0.879302 -1.091554 24 6 0 3.935185 -0.570504 0.506052 25 6 0 -2.652999 3.745243 -0.378265 26 6 0 5.119435 -0.637612 1.247378 27 6 0 3.985967 -0.089406 -0.805819 28 6 0 6.322552 -0.229841 0.699580 29 6 0 5.185201 0.319995 -1.363239 30 6 0 6.361206 0.252930 -0.611908 31 6 0 7.606808 0.676001 -1.183751 32 1 0 -1.543580 -2.021500 1.015013 33 1 0 -0.341154 1.025308 1.121051 34 1 0 -1.805792 0.414217 1.924127 35 1 0 -0.140022 -2.123267 -1.698995 36 1 0 -1.788606 -2.697619 -1.382207 37 1 0 -0.408840 -3.503367 -0.619133 38 1 0 -1.035544 1.201927 -1.363730 39 1 0 -2.814122 0.022701 -2.538477 40 1 0 -5.978577 -1.386723 0.991345 41 1 0 -5.223743 -0.343240 -3.101755 42 1 0 -3.491588 2.291177 2.283646 43 1 0 3.081600 -1.391244 3.199719 44 1 0 -2.680995 4.504534 -1.146535 45 1 0 5.108591 -1.019313 2.261966 46 1 0 3.068374 -0.041367 -1.378753 47 1 0 7.236033 -0.286032 1.280184 48 1 0 5.216758 0.693607 -2.380252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629860 4.257932 6.293238 0.000000 5 N 5.098617 3.575238 6.179235 2.942917 0.000000 6 N 2.557510 5.299359 8.704129 3.122246 4.781463 7 N 5.972401 4.704373 6.520911 2.794752 1.352932 8 N 7.172561 4.918214 6.351557 4.797429 2.187009 9 N 9.349651 12.790730 15.768206 9.512668 11.010194 10 C 3.871289 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091072 6.355016 2.390539 3.840855 12 C 3.691020 2.935882 6.377608 2.405901 1.451351 13 C 5.018810 2.367685 4.130656 2.419016 2.909609 14 C 3.909406 4.118980 6.393304 2.803603 5.026878 15 C 1.748576 4.124729 7.823436 3.031549 4.304786 16 C 5.218954 1.355860 3.584093 3.730771 3.448742 17 C 6.256453 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222283 9.962092 4.401701 5.638661 19 C 6.514865 2.335384 2.342224 4.862634 4.488620 20 C 7.391053 4.105140 2.351971 4.136254 4.658705 21 C 5.970946 3.764666 6.074132 4.212979 1.341372 22 C 1.717605 5.978148 10.132128 5.149386 5.873145 23 C 7.476085 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597611 11.121873 5.186151 6.576443 25 C 7.105452 5.327730 6.582114 4.035830 2.089622 26 C 4.709789 8.687755 12.422322 6.556200 7.718374 27 C 4.970125 8.011271 11.059080 4.883566 6.617728 28 C 6.082373 9.956507 13.524234 7.469596 8.721554 29 C 6.287468 9.370228 12.278951 6.048482 7.760991 30 C 6.764312 10.267106 13.463101 7.255039 8.744163 31 C 8.194885 11.660137 14.726885 8.480756 9.978702 32 H 2.772962 2.341072 6.045166 3.301370 4.109910 33 H 3.318793 3.870902 7.431225 2.584765 2.073611 34 H 3.408550 2.281846 6.347068 3.351357 2.059488 35 H 4.370565 4.965088 6.959019 2.509499 5.183330 36 H 4.781771 3.951892 5.468813 3.085941 5.178908 37 H 3.809018 4.631955 7.075530 3.833853 5.939644 38 H 5.231706 4.594305 6.399424 0.975981 2.460426 39 H 6.470616 4.486010 4.493740 2.329024 3.873605 40 H 6.910531 2.573424 2.606446 5.833408 5.183467 41 H 8.348627 5.187932 2.590097 4.760244 5.460957 42 H 5.864587 3.388148 6.100486 4.883944 2.130337 43 H 2.453821 6.789149 11.090149 6.193767 6.699904 44 H 8.045477 6.330030 7.073696 4.634143 3.130760 45 H 4.441693 8.666973 12.657842 7.060152 7.985134 46 H 4.893057 7.386600 10.135370 3.942149 5.942314 47 H 6.784519 10.817285 14.517733 8.512136 9.637965 48 H 7.108816 9.843590 12.398720 6.192881 8.047570 6 7 8 9 10 6 N 0.000000 7 N 5.084356 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630849 12.598834 0.000000 10 C 3.215019 2.983340 4.495787 10.344983 0.000000 11 C 2.490622 4.463422 5.935311 10.035324 1.559848 12 C 3.543481 2.433346 3.607523 10.356054 1.545745 13 C 4.661414 3.415416 4.392586 11.794268 1.534859 14 C 3.023476 5.387401 7.021138 10.088716 2.551157 15 C 1.293053 4.906082 6.489267 8.861456 2.556738 16 C 5.502456 4.282513 4.641596 12.885333 2.569405 17 C 5.495089 3.710590 4.731096 12.199185 2.548880 18 C 1.379798 5.995197 7.735627 6.861010 4.432525 19 C 6.832975 5.202632 5.187320 14.186498 3.859096 20 C 6.827683 4.728593 5.264744 13.556327 3.840253 21 C 6.021354 2.196512 1.319623 12.187677 3.601382 22 C 2.309339 6.495595 7.940825 7.767781 4.814541 23 C 7.381510 5.363369 5.456903 14.468213 4.325069 24 C 2.456619 6.692332 8.566950 5.386746 5.534377 25 C 6.387562 1.319986 1.353158 11.659614 4.129272 26 C 3.740781 7.885840 9.651152 4.826643 6.826381 27 C 2.828669 6.456284 8.513027 4.829998 5.574940 28 C 4.874029 8.728344 10.560934 3.505542 7.917667 29 C 4.211915 7.456936 9.528422 3.508449 6.863801 30 C 5.066707 8.540257 10.508270 2.591493 7.937997 31 C 6.466827 9.667238 11.640371 1.157089 9.257731 32 H 3.324382 4.975819 6.088879 10.928998 2.141265 33 H 2.921907 2.735606 4.161715 9.370481 2.157146 34 H 4.010939 3.305702 3.916770 11.028470 2.189815 35 H 2.789730 5.287379 7.162966 9.298815 2.822641 36 H 4.059116 5.511301 6.980793 11.047451 2.769217 37 H 3.259907 6.392847 7.979891 10.142282 3.499807 38 H 3.770646 1.950290 4.081806 9.653550 1.941776 39 H 5.273535 3.574486 4.984778 11.504371 2.711061 40 H 7.560413 6.030721 5.727846 15.020431 4.719814 41 H 7.576274 5.313137 5.863332 13.978920 4.712511 42 H 6.363933 3.225817 2.147385 12.788569 4.007221 43 H 3.351265 7.356616 8.685034 7.736103 5.834635 44 H 7.100967 2.100451 2.148387 11.829752 4.965673 45 H 4.100867 8.318299 9.928631 5.628260 7.126460 46 H 2.444740 5.689980 7.832335 5.650219 4.780714 47 H 5.840292 9.688359 11.446291 3.484483 8.901481 48 H 4.840820 7.570437 9.703684 3.489457 7.181974 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844197 4.480141 17 C 3.563008 3.644049 1.393744 3.627386 4.918464 18 C 3.675400 4.422630 5.905071 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733286 4.804582 2.435015 4.684618 6.165402 21 C 4.900761 2.535537 3.615908 6.121885 5.427471 22 C 3.916007 4.576064 6.192785 4.752214 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517449 24 C 4.939408 5.530801 7.036635 5.330400 3.584173 25 C 5.646420 3.479898 4.221151 6.572851 6.157398 26 C 6.166610 6.682096 8.333414 6.593446 4.727562 27 C 5.211159 5.747905 7.034565 5.380234 4.114445 28 C 7.354623 7.797376 9.430519 7.667559 5.972632 29 C 6.571055 7.010614 8.300532 6.648674 5.498391 30 C 7.532646 7.944728 9.420316 7.695670 6.299093 31 C 8.911415 9.267263 10.721589 9.006364 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141511 2.579864 34 H 2.758331 1.088596 2.834568 4.233022 3.100829 35 H 2.162070 4.168415 3.552923 1.089488 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416016 2.742483 3.769920 3.755747 39 H 3.750589 3.880420 2.126387 3.626150 4.949018 40 H 5.142542 5.073631 3.421957 5.642334 6.450195 41 H 5.617353 5.715877 3.420722 5.387351 7.026748 42 H 5.086881 2.874595 3.923992 6.397662 5.602758 43 H 4.950646 5.457026 7.195032 5.791830 3.496425 44 H 6.496965 4.463366 5.019265 7.290405 7.000798 45 H 6.353410 6.877754 8.607184 6.892702 4.856999 46 H 4.553378 5.128157 6.179813 4.627217 3.701628 47 H 8.295338 8.709885 10.418298 8.638863 6.870419 48 H 7.031988 7.427491 8.542426 6.982329 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729303 4.310806 6.798871 4.487945 4.987985 22 C 6.646708 7.297450 1.365057 7.992974 8.555846 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798466 1.474481 9.249587 9.165304 25 C 4.861948 4.345266 7.250930 5.529772 5.066680 26 C 9.112485 9.156481 2.509589 10.475905 10.518601 27 C 8.083734 7.567626 2.480818 9.389359 8.941245 28 C 10.302030 10.145721 3.778048 11.659433 11.522392 29 C 9.400987 8.732641 3.759062 10.690200 10.097034 30 C 10.435960 9.960619 4.269542 11.761419 11.335894 31 C 11.783970 11.180484 5.703928 13.095589 12.546959 32 H 2.732622 3.834485 4.309851 3.952150 4.793978 33 H 4.128556 4.489985 3.600782 5.458343 5.742156 34 H 2.888383 4.132014 4.740904 4.163710 5.122270 35 H 4.573336 3.848952 4.086573 5.597079 5.005699 36 H 3.398190 2.998775 5.344249 4.179509 3.846816 37 H 4.559791 4.625167 4.298078 5.519353 5.571651 38 H 4.022767 2.918530 4.926476 5.081351 4.236774 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660742 4.801629 7.060737 4.346290 5.358946 43 H 7.565809 8.337005 2.207954 8.900172 9.581537 44 H 5.748214 4.895786 7.966445 6.310724 5.522873 45 H 9.241563 9.551484 2.739008 10.604807 10.885631 46 H 7.313456 6.601682 2.664370 8.576640 7.966109 47 H 11.237185 11.178211 4.653450 12.602207 12.552811 48 H 9.734373 8.808980 4.626269 10.970972 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868485 0.000000 23 C 5.043312 8.835298 0.000000 24 C 7.775677 2.538228 9.791869 0.000000 25 C 2.087990 7.680932 5.595087 7.925393 0.000000 26 C 8.844693 3.029943 11.092071 1.398755 9.069887 27 C 7.889269 3.766728 9.742784 1.398227 7.678750 28 C 9.864779 4.410949 12.192866 2.419302 9.875401 29 C 9.015281 4.948615 10.974848 2.418631 8.610452 30 C 9.945697 5.212614 12.144157 2.795255 9.669887 31 C 11.167842 6.623556 13.418108 4.229659 10.739305 32 H 4.940911 4.218814 4.815519 5.690457 6.035509 33 H 3.203846 3.832664 6.120534 4.605639 3.871772 34 H 2.648080 4.578731 5.108107 5.994951 4.136967 35 H 6.393209 4.854222 5.749661 4.886780 6.519110 36 H 6.153591 5.777893 4.341756 6.391552 6.577655 37 H 7.003250 4.628227 5.943319 5.360810 7.591879 38 H 3.702628 5.675476 5.133689 5.598727 3.171082 39 H 4.708121 7.286800 3.369636 7.427934 4.306948 40 H 4.986896 8.486822 2.159289 9.959137 6.266768 41 H 5.781246 9.433177 2.138943 9.846517 5.544531 42 H 1.080659 6.923236 5.139273 8.155122 3.146953 43 H 7.607680 1.079181 9.805853 2.942459 8.489470 44 H 3.132015 8.509062 6.182842 8.500640 1.080530 45 H 9.029446 2.734905 11.337360 2.159061 9.482303 46 H 7.255458 4.024911 8.833437 2.140989 6.933506 47 H 10.735282 5.073701 13.185213 3.402323 10.807154 48 H 9.313788 5.888652 11.124714 3.401640 8.674878 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133865 8.073758 7.511004 8.384840 33 H 5.709579 4.866147 6.793968 6.099980 6.965726 34 H 7.037266 6.422672 8.245259 7.725907 8.553206 35 H 6.208879 4.685952 7.148643 5.868583 7.006714 36 H 7.673291 6.362444 8.730101 7.598707 8.701640 37 H 6.500634 5.568152 7.600435 6.816531 7.742308 38 H 6.934375 5.214823 7.774882 6.282951 7.495181 39 H 8.815330 7.018254 9.696783 8.090658 9.378237 40 H 11.126212 10.208084 12.358854 11.536330 12.551061 41 H 11.224213 9.494973 12.156477 10.573951 11.864477 42 H 9.154309 8.433611 10.255834 9.616237 10.469777 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644646 8.103626 10.338583 8.912596 10.006166 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282766 3.277211 0.000000 34 H 9.915870 2.613037 1.778631 0.000000 35 H 8.253166 3.057151 4.231624 4.726588 0.000000 36 H 9.984713 2.502766 4.713979 4.540447 1.774279 37 H 9.057401 2.480725 4.851981 4.875153 1.772862 38 H 8.660210 4.038193 2.586022 3.467531 3.459954 39 H 10.528906 4.291891 4.529121 4.591824 3.529975 40 H 13.912173 4.480258 6.133128 4.639569 6.470638 41 H 13.013095 5.771303 6.598840 6.124999 5.566009 42 H 11.739081 4.899322 3.588773 2.548360 6.825082 43 H 6.630672 5.153878 4.677161 5.364087 5.908647 44 H 10.977155 6.968150 4.766740 5.188991 7.119656 45 H 4.581281 6.841830 5.931431 7.069500 6.667523 46 H 4.598915 5.560680 4.360240 5.905427 3.838056 47 H 2.670947 8.953422 7.691469 9.091733 8.164382 48 H 2.672875 8.037525 6.577198 8.241478 6.090484 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128703 4.680002 2.435969 0.000000 40 H 4.990797 6.172179 6.056490 4.945695 0.000000 41 H 4.505565 6.271611 4.790541 2.501493 4.290932 42 H 6.420803 7.176782 4.530118 5.371947 4.624079 43 H 6.813192 5.588191 6.670868 8.347795 9.325436 44 H 7.261054 8.340702 3.696200 4.694896 7.081771 45 H 7.979225 6.701739 7.471946 9.321986 11.165785 46 H 5.535879 4.965228 4.288141 5.996068 9.448528 47 H 9.713300 8.508979 8.810408 10.755608 13.263516 48 H 7.846760 7.236262 6.354761 8.060409 11.875647 41 42 43 44 45 41 H 0.000000 42 H 6.240437 0.000000 43 H 10.477864 7.589876 0.000000 44 H 5.812862 4.161989 9.319744 0.000000 45 H 11.661205 9.215361 2.264157 10.139448 0.000000 46 H 8.474614 7.866831 4.773338 7.333102 4.286455 47 H 13.207978 11.078393 4.708016 11.277674 2.455118 48 H 10.516639 10.006971 6.327842 8.855491 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629331 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988584934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1327 381. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000001025 -0.000000494 2 9 0.000000133 -0.000000888 -0.000000217 3 9 -0.000000035 0.000000217 -0.000000083 4 8 0.000000006 0.000000514 0.000000145 5 7 0.000000092 -0.000000484 0.000000899 6 7 0.000000273 -0.000000059 -0.000000371 7 7 -0.000000054 0.000000090 0.000001271 8 7 -0.000000300 -0.000000449 0.000001474 9 7 -0.000000174 0.000001055 0.000000071 10 6 -0.000000077 0.000000020 0.000000042 11 6 -0.000000011 -0.000000092 -0.000000532 12 6 -0.000000021 -0.000000440 0.000000345 13 6 -0.000000045 -0.000000001 0.000000040 14 6 0.000000091 0.000000301 -0.000000933 15 6 0.000000289 -0.000000259 -0.000000617 16 6 0.000000083 -0.000000352 -0.000000155 17 6 -0.000000095 0.000000528 0.000000049 18 6 -0.000000040 -0.000000241 -0.000000626 19 6 0.000000030 -0.000000350 -0.000000153 20 6 -0.000000074 0.000000600 0.000000060 21 6 -0.000000102 -0.000000663 0.000001080 22 6 0.000000186 -0.000000790 -0.000000717 23 6 -0.000000002 0.000000129 -0.000000017 24 6 -0.000000044 -0.000000048 -0.000000390 25 6 -0.000000162 0.000000085 0.000001775 26 6 -0.000000021 -0.000000277 -0.000000459 27 6 -0.000000080 0.000000442 -0.000000076 28 6 0.000000073 -0.000000072 -0.000000240 29 6 -0.000000217 0.000000798 -0.000000084 30 6 -0.000000105 0.000000516 -0.000000111 31 6 0.000000119 0.000000846 -0.000000150 32 1 0.000000092 -0.000000479 -0.000000631 33 1 0.000000018 -0.000000486 0.000000437 34 1 0.000000075 -0.000000841 0.000000289 35 1 0.000000024 0.000000652 -0.000000776 36 1 0.000000075 0.000000455 -0.000000912 37 1 0.000000133 0.000000211 -0.000001291 38 1 -0.000000101 0.000000460 0.000000565 39 1 -0.000000121 0.000000866 0.000000191 40 1 0.000000107 -0.000000674 -0.000000228 41 1 -0.000000139 0.000000968 0.000000134 42 1 -0.000000065 -0.000001082 0.000001111 43 1 0.000000188 -0.000001094 -0.000000628 44 1 -0.000000248 0.000000309 0.000001935 45 1 0.000000169 -0.000000660 -0.000000604 46 1 -0.000000015 0.000000715 -0.000000076 47 1 0.000000108 -0.000000184 -0.000000402 48 1 -0.000000131 0.000001215 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 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 74 76 119 173 DE= -3.05D-11 DEPred=-1.05D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00326 0.00353 0.00465 0.00696 Eigenvalues --- 0.00945 0.01085 0.01229 0.01584 0.01788 Eigenvalues --- 0.01863 0.02007 0.02052 0.02113 0.02129 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02237 0.02239 0.02266 0.02274 0.02305 Eigenvalues --- 0.02308 0.02321 0.02385 0.02474 0.02542 Eigenvalues --- 0.02701 0.02974 0.03276 0.03987 0.04981 Eigenvalues --- 0.05174 0.05290 0.05495 0.05608 0.05690 Eigenvalues --- 0.05859 0.06193 0.06619 0.06804 0.07660 Eigenvalues --- 0.08330 0.08562 0.09017 0.09460 0.12731 Eigenvalues --- 0.14241 0.15491 0.15653 0.15987 0.16000 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16038 Eigenvalues --- 0.16056 0.16142 0.16239 0.16963 0.17731 Eigenvalues --- 0.18219 0.19769 0.21949 0.22053 0.22256 Eigenvalues --- 0.22893 0.23169 0.23420 0.24142 0.24261 Eigenvalues --- 0.24488 0.24903 0.24950 0.25147 0.25437 Eigenvalues --- 0.25754 0.26026 0.26514 0.27475 0.27751 Eigenvalues --- 0.28923 0.29402 0.29773 0.30806 0.32220 Eigenvalues --- 0.32800 0.33045 0.34497 0.34647 0.34719 Eigenvalues --- 0.34791 0.34953 0.35122 0.35245 0.35479 Eigenvalues --- 0.35543 0.35594 0.35630 0.35669 0.35731 Eigenvalues --- 0.35883 0.35935 0.36047 0.36123 0.36574 Eigenvalues --- 0.38324 0.41155 0.42813 0.42986 0.43119 Eigenvalues --- 0.43640 0.44714 0.45812 0.46539 0.46924 Eigenvalues --- 0.47298 0.47369 0.47966 0.48182 0.48876 Eigenvalues --- 0.49711 0.50034 0.51542 0.52392 0.52910 Eigenvalues --- 0.53928 0.55118 0.56753 0.59577 0.63728 Eigenvalues --- 0.66014 0.70545 1.30815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.08456234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59766177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44351 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78636 R34 2.61572 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 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0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 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3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.891142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759694 2.566686 2 9 0 -3.543446 -1.055042 1.754645 3 9 0 -7.013403 -1.082260 -1.381417 4 8 0 -0.862325 0.244480 -1.287198 5 7 0 -2.099026 2.037832 0.691483 6 7 0 1.536902 -1.035422 0.247056 7 7 0 -1.809522 2.731377 -0.433509 8 7 0 -3.459860 3.749809 0.707952 9 7 0 8.612166 1.017429 -1.643672 10 6 0 -1.548992 -0.227378 -0.153775 11 6 0 -0.892898 -1.582427 0.254279 12 6 0 -1.400893 0.801085 0.990627 13 6 0 -3.031318 -0.457732 -0.478487 14 6 0 -0.803446 -2.536945 -0.940200 15 6 0 0.470511 -1.411101 0.874478 16 6 0 -3.957855 -0.859300 0.478593 17 6 0 -3.517290 -0.278516 -1.772409 18 6 0 2.641098 -0.991992 1.073316 19 6 0 -5.295854 -1.076222 0.211065 20 6 0 -4.853213 -0.484072 -2.093820 21 6 0 -3.086843 2.660098 1.351998 22 6 0 2.395864 -1.350505 2.367422 23 6 0 -5.720537 -0.879307 -1.091553 24 6 0 3.935182 -0.570505 0.506053 25 6 0 -2.652960 3.745244 -0.378294 26 6 0 5.119446 -0.637684 1.247348 27 6 0 3.985946 -0.089336 -0.805792 28 6 0 6.322560 -0.229908 0.699547 29 6 0 5.185177 0.320069 -1.363216 30 6 0 6.361197 0.252936 -0.611913 31 6 0 7.606795 0.676014 -1.183759 32 1 0 -1.543581 -2.021501 1.015032 33 1 0 -0.341157 1.025301 1.121060 34 1 0 -1.805805 0.414225 1.924129 35 1 0 -0.140027 -2.123281 -1.698977 36 1 0 -1.788608 -2.697639 -1.382181 37 1 0 -0.408835 -3.503376 -0.619107 38 1 0 -1.035522 1.201918 -1.363718 39 1 0 -2.814121 0.022713 -2.538468 40 1 0 -5.978575 -1.386746 0.991342 41 1 0 -5.223742 -0.343226 -3.101749 42 1 0 -3.491637 2.291169 2.283586 43 1 0 3.081597 -1.391187 3.199736 44 1 0 -2.680933 4.504536 -1.146563 45 1 0 5.108615 -1.019449 2.261912 46 1 0 3.068342 -0.041246 -1.378704 47 1 0 7.236053 -0.286155 1.280127 48 1 0 5.216721 0.693738 -2.380208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415983 0.000000 3 F 8.726760 4.677203 0.000000 4 O 4.629847 4.257931 6.293240 0.000000 5 N 5.098597 3.575266 6.179239 2.942910 0.000000 6 N 2.557510 5.299354 8.704128 3.122239 4.781462 7 N 5.972369 4.704410 6.520946 2.794749 1.352932 8 N 7.172547 4.918246 6.351537 4.797409 2.187009 9 N 9.349650 12.790724 15.768192 9.512650 11.010168 10 C 3.871280 2.881829 5.665485 1.406702 2.479551 11 C 2.836174 3.091058 6.355018 2.390539 3.840854 12 C 3.691002 2.935893 6.377606 2.405899 1.451350 13 C 5.018807 2.367685 4.130656 2.419018 2.909611 14 C 3.909416 4.118959 6.393304 2.803605 5.026877 15 C 1.748577 4.124721 7.823437 3.031542 4.304782 16 C 5.218950 1.355860 3.584093 3.730771 3.448760 17 C 6.256454 3.611618 3.608557 2.749144 3.667112 18 C 2.536731 6.222280 9.962091 4.401689 5.638652 19 C 6.514864 2.335384 2.342223 4.862636 4.488635 20 C 7.391056 4.105140 2.351971 4.136256 4.658697 21 C 5.970940 3.764688 6.074099 4.212962 1.341372 22 C 1.717606 5.978143 10.132130 5.149371 5.873127 23 C 7.476087 3.587680 1.340416 4.990330 4.980388 24 C 3.983939 7.597607 11.121868 5.186138 6.576432 25 C 7.105426 5.327770 6.582136 4.035818 2.089622 26 C 4.709791 8.687764 12.422322 6.556198 7.718400 27 C 4.970122 8.011253 11.059065 4.883535 6.617670 28 C 6.082375 9.956514 13.524232 7.469591 8.721572 29 C 6.287464 9.370211 12.278934 6.048453 7.760934 30 C 6.764311 10.267101 13.463091 7.255023 8.744144 31 C 8.194885 11.660131 14.726874 8.480739 9.978679 32 H 2.772966 2.341053 6.045172 3.301371 4.109913 33 H 3.318763 3.870906 7.431223 2.584764 2.073610 34 H 3.408543 2.281856 6.347061 3.351357 2.059489 35 H 4.370574 4.965068 6.959013 2.509496 5.183322 36 H 4.781779 3.951867 5.468814 3.085950 5.178911 37 H 3.809034 4.631935 7.075538 3.833853 5.939644 38 H 5.231680 4.594315 6.399441 0.975981 2.460415 39 H 6.470618 4.486010 4.493740 2.329026 3.873583 40 H 6.910530 2.573424 2.606447 5.833409 5.183488 41 H 8.348631 5.187932 2.590096 4.760247 5.460943 42 H 5.864594 3.388154 6.100419 4.883924 2.130338 43 H 2.453822 6.789145 11.090150 6.193748 6.699877 44 H 8.045447 6.330074 7.073736 4.634133 3.130760 45 H 4.441695 8.666992 12.657848 7.060158 7.985192 46 H 4.893051 7.386569 10.135349 3.942100 5.942215 47 H 6.784522 10.817299 14.517734 8.512136 9.638003 48 H 7.108812 9.843565 12.398697 6.192844 8.047486 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933866 2.250278 0.000000 9 N 7.605814 10.630790 12.598803 0.000000 10 C 3.215019 2.983346 4.495776 10.344974 0.000000 11 C 2.490621 4.463424 5.935305 10.035323 1.559848 12 C 3.543487 2.433344 3.607523 10.356046 1.545744 13 C 4.661413 3.415439 4.392571 11.794256 1.534859 14 C 3.023471 5.387405 7.021125 10.088717 2.551157 15 C 1.293052 4.906068 6.489263 8.861456 2.556736 16 C 5.502453 4.282549 4.641604 12.885323 2.569404 17 C 5.495089 3.710604 4.731056 12.199171 2.548880 18 C 1.379797 5.995166 7.735622 6.861010 4.432521 19 C 6.832973 5.202672 5.187325 14.186489 3.859096 20 C 6.827684 4.728615 5.264704 13.556312 3.840253 21 C 6.021361 2.196512 1.319623 12.187667 3.601369 22 C 2.309339 6.495555 7.940814 7.767780 4.814534 23 C 7.381509 5.363403 5.456885 14.468201 4.325069 24 C 2.456618 6.692295 8.566943 5.386746 5.534372 25 C 6.387548 1.319986 1.353158 11.659555 4.129271 26 C 3.740776 7.885839 9.651193 4.826644 6.826388 27 C 2.828672 6.456196 8.512959 4.829999 5.574919 28 C 4.874026 8.728332 10.560964 3.505542 7.917670 29 C 4.211917 7.456847 9.528353 3.508450 6.863780 30 C 5.066706 8.540207 10.508250 2.591494 7.937990 31 C 6.466827 9.667183 11.640345 1.157089 9.257723 32 H 3.324382 4.975826 6.088878 10.928999 2.141266 33 H 2.921912 2.735594 4.161719 9.370475 2.157146 34 H 4.010953 3.305702 3.916772 11.028472 2.189816 35 H 2.789726 5.287374 7.162945 9.298818 2.822637 36 H 4.059113 5.511318 6.980782 11.047453 2.769221 37 H 3.259897 6.392848 7.979882 10.142282 3.499808 38 H 3.770630 1.950284 4.081786 9.653512 1.941777 39 H 5.273537 3.574483 4.984723 11.504354 2.711062 40 H 7.560409 6.030766 5.727864 15.020422 4.719813 41 H 7.576275 5.313152 5.863279 13.978903 4.712511 42 H 6.363951 3.225818 2.147385 12.788582 4.007203 43 H 3.351265 7.356565 8.685015 7.736099 5.834625 44 H 7.100947 2.100452 2.148386 11.829672 4.965675 45 H 4.100858 8.318330 9.928714 5.628262 7.126476 46 H 2.444747 5.689849 7.832218 5.650221 4.780676 47 H 5.840288 9.688368 11.446350 3.484483 8.901492 48 H 4.840824 7.570317 9.703574 3.489456 7.181945 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507608 2.899899 3.873272 2.486674 0.000000 16 C 3.157086 3.091458 1.391305 3.844185 4.480138 17 C 3.563016 3.644042 1.393744 3.627398 4.918467 18 C 3.675399 4.422629 5.905068 4.278552 2.219603 19 C 4.432171 4.393486 2.446658 4.862186 5.814054 20 C 4.733292 4.804576 2.435015 4.684628 6.165405 21 C 4.900755 2.535537 3.615885 6.121873 5.427473 22 C 3.916008 4.576053 6.192781 4.752219 2.437116 23 C 5.060804 5.081192 2.790246 5.191190 6.517450 24 C 4.939406 5.530801 7.036630 5.330397 3.584171 25 C 5.646418 3.479897 4.221161 6.572848 6.157386 26 C 6.166604 6.682124 8.333418 6.593422 4.727558 27 C 5.211160 5.747869 7.034546 5.380254 4.114445 28 C 7.354618 7.797397 9.430520 7.667539 5.972629 29 C 6.571056 7.010583 8.300513 6.648690 5.498391 30 C 7.532645 7.944724 9.420307 7.695669 6.299092 31 C 8.911414 9.267257 10.721579 9.006364 7.714853 32 H 1.093125 2.826296 2.624754 2.153234 2.109244 33 H 2.802851 1.091021 3.463366 4.141509 2.579857 34 H 2.758336 1.088596 2.834565 4.233026 3.100838 35 H 2.162070 4.168413 3.552916 1.089488 2.739093 36 H 2.173475 4.245186 2.716279 1.091656 3.442573 37 H 2.164986 4.701469 4.021584 1.092158 2.716921 38 H 3.223481 2.416009 2.742494 3.769923 3.755733 39 H 3.750601 3.880410 2.126387 3.626172 4.949024 40 H 5.142535 5.073636 3.421957 5.642319 6.450191 41 H 5.617362 5.715869 3.420722 5.387366 7.026753 42 H 5.086873 2.874596 3.923952 6.397644 5.602768 43 H 4.950647 5.457008 7.195026 5.791839 3.496426 44 H 6.496964 4.463365 5.019282 7.290404 7.000784 45 H 6.353400 6.877805 8.607196 6.892661 4.856992 46 H 4.553382 5.128090 6.179781 4.627260 3.701629 47 H 8.295332 8.709922 10.418305 8.638834 6.870416 48 H 7.031991 7.427440 8.542399 6.982360 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627026 6.821506 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749504 1.389334 8.151897 2.420551 0.000000 21 C 3.729298 4.310761 6.798878 4.487933 4.987938 22 C 6.646706 7.297448 1.365057 7.992974 8.555846 23 C 2.360680 2.383026 8.638072 1.384177 1.383112 24 C 7.898366 7.798461 1.474481 9.249583 9.165299 25 C 4.861978 4.345258 7.250905 5.529807 5.066681 26 C 9.112491 9.156482 2.509588 10.475910 10.518600 27 C 8.083716 7.567608 2.480817 9.389343 8.941228 28 C 10.302033 10.145718 3.778047 11.659435 11.522388 29 C 9.400969 8.732622 3.759060 10.690183 10.097015 30 C 10.435952 9.960607 4.269541 11.761411 11.335882 31 C 11.783961 11.180471 5.703928 13.095581 12.546945 32 H 2.732617 3.834496 4.309852 3.952148 4.793988 33 H 4.128558 4.489981 3.600777 5.458344 5.742153 34 H 2.888384 4.132006 4.740915 4.163708 5.122260 35 H 4.573321 3.848955 4.086573 5.597066 5.005700 36 H 3.398176 2.998795 5.344249 4.179497 3.846832 37 H 4.559783 4.625183 4.298074 5.519349 5.571667 38 H 4.022780 2.918542 4.926450 5.081367 4.236789 39 H 3.344956 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393703 1.083075 42 H 3.660713 4.801567 7.060760 4.346248 5.358875 43 H 7.565805 8.337001 2.207953 8.900171 9.581535 44 H 5.748252 4.895790 7.966411 6.310770 5.522889 45 H 9.241577 9.551491 2.739006 10.604818 10.885635 46 H 7.313426 6.601655 2.664368 8.576614 7.966086 47 H 11.237194 11.178212 4.653449 12.602214 12.552811 48 H 9.734348 8.808953 4.626268 10.970948 10.142625 21 22 23 24 25 21 C 0.000000 22 C 6.868486 0.000000 23 C 5.043280 8.835298 0.000000 24 C 7.775684 2.538227 9.791864 0.000000 25 C 2.087990 7.680900 5.595108 7.925362 0.000000 26 C 8.844745 3.029947 11.092073 1.398755 9.069899 27 C 7.889220 3.766722 9.742768 1.398226 7.678661 28 C 9.864822 4.410951 12.192865 2.419302 9.875401 29 C 9.015234 4.948610 10.974831 2.418631 8.610359 30 C 9.945694 5.212612 12.144148 2.795255 9.669840 31 C 11.167836 6.623555 13.418097 4.229660 10.739252 32 H 4.940909 4.218817 4.815524 5.690456 6.035514 33 H 3.203855 3.832643 6.120533 4.605638 3.871768 34 H 2.648083 4.578733 5.108101 5.994961 4.136969 35 H 6.393191 4.854228 5.749654 4.886778 6.519096 36 H 6.153576 5.777897 4.341758 6.391549 6.577661 37 H 7.003242 4.628234 5.943326 5.360802 7.591875 38 H 3.702610 5.675445 5.133706 5.598698 3.171068 39 H 4.708067 7.286798 3.369637 7.427927 4.306920 40 H 4.986896 8.486821 2.159289 9.959133 6.266812 41 H 5.781189 9.433177 2.138943 9.846511 5.544521 42 H 1.080659 6.923256 5.139210 8.155148 3.146954 43 H 7.607674 1.079181 9.805853 2.942458 8.489426 44 H 3.132015 8.509022 6.182877 8.500597 1.080530 45 H 9.029538 2.734913 11.337367 2.159060 9.482354 46 H 7.255363 4.024903 8.833413 2.140989 6.933370 47 H 10.735351 5.073705 13.185216 3.402322 10.807179 48 H 9.313706 5.888646 11.124690 3.401640 8.674747 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781484 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717929 3.720104 2.452917 2.454208 1.434406 32 H 6.809174 6.133868 8.073755 7.511006 8.384839 33 H 5.709611 4.866107 6.793994 6.099946 6.965722 34 H 7.037304 6.422649 8.245291 7.725887 8.553212 35 H 6.208856 4.685975 7.148623 5.868603 7.006713 36 H 7.673269 6.362464 8.730083 7.598724 8.701639 37 H 6.500596 5.568179 7.600403 6.816554 7.742304 38 H 6.934366 5.214763 7.774867 6.282894 7.495147 39 H 8.815329 7.018236 9.696778 8.090638 9.378224 40 H 11.126217 10.208067 12.358857 11.536313 12.551054 41 H 11.224210 9.494958 12.156471 10.573933 11.864464 42 H 9.154383 8.433582 10.255899 9.616210 10.469796 43 H 2.921030 4.307774 4.254804 5.307916 5.290329 44 H 9.644644 8.103522 10.338568 8.912485 10.006101 45 H 1.084067 3.396514 2.130264 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146345 3.400131 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282762 3.277205 0.000000 34 H 9.915874 2.613040 1.778631 0.000000 35 H 8.253167 3.057151 4.231623 4.726590 0.000000 36 H 9.984714 2.502765 4.713981 4.540449 1.774279 37 H 9.057399 2.480728 4.851977 4.875159 1.772862 38 H 8.660174 4.038194 2.586012 3.467526 3.459950 39 H 10.528891 4.291905 4.529115 4.591814 3.529988 40 H 13.912165 4.480251 6.133130 4.639569 6.470621 41 H 13.013079 5.771316 6.598835 6.124988 5.566015 42 H 11.739097 4.899314 3.588790 2.548364 6.825062 43 H 6.630669 5.153882 4.677131 5.364083 5.908656 44 H 10.977082 6.968158 4.766733 5.188993 7.119643 45 H 4.581283 6.841822 5.931489 7.069563 6.667483 46 H 4.598916 5.560685 4.360163 5.905376 3.838108 47 H 2.670947 8.953417 7.691510 9.091780 8.164353 48 H 2.672874 8.037529 6.577144 8.241439 6.090520 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971652 4.804890 0.000000 39 H 3.128736 4.680027 2.435976 0.000000 40 H 4.990779 6.172169 6.056505 4.945695 0.000000 41 H 4.505588 6.271634 4.790554 2.501493 4.290932 42 H 6.420776 7.176771 4.530099 5.371883 4.624048 43 H 6.813199 5.588205 6.670830 8.347790 9.325436 44 H 7.261066 8.340701 3.696190 4.694877 7.081827 45 H 7.979187 6.701673 7.471953 9.321990 11.165798 46 H 5.535919 4.965288 4.288051 5.996042 9.448502 47 H 9.713272 8.508932 8.810405 10.755607 13.263525 48 H 7.846792 7.236306 6.354687 8.060382 11.875623 41 42 43 44 45 41 H 0.000000 42 H 6.240358 0.000000 43 H 10.477862 7.589893 0.000000 44 H 5.812867 4.161990 9.319690 0.000000 45 H 11.661207 9.215476 2.264178 10.139486 0.000000 46 H 8.474593 7.866756 4.773325 7.332952 4.286453 47 H 13.207975 11.078486 4.708025 11.277684 2.455120 48 H 10.516615 10.006911 6.327831 8.855338 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.3002059651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1465 422. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2833 2535. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000001210 -0.000000880 2 9 -0.000000004 -0.000000769 -0.000000331 3 9 -0.000000004 0.000000147 -0.000000080 4 8 -0.000000083 0.000000103 -0.000000169 5 7 -0.000000615 -0.000000617 0.000000808 6 7 0.000000229 0.000000036 -0.000000924 7 7 0.000000276 0.000000300 0.000001087 8 7 -0.000000492 -0.000000256 0.000001700 9 7 0.000000106 0.000000990 -0.000000121 10 6 0.000000200 -0.000000059 0.000000011 11 6 -0.000000020 -0.000000383 -0.000000152 12 6 0.000000033 -0.000000546 0.000000637 13 6 0.000000146 0.000000132 -0.000000388 14 6 0.000000171 0.000000249 -0.000001016 15 6 -0.000000143 -0.000000136 -0.000000042 16 6 -0.000000329 -0.000000488 0.000000414 17 6 -0.000000095 0.000000515 0.000000043 18 6 -0.000000163 -0.000000446 -0.000000475 19 6 0.000000450 -0.000000338 0.000000212 20 6 -0.000000133 0.000000603 0.000000086 21 6 0.000000357 -0.000000530 0.000001393 22 6 0.000000115 -0.000000772 -0.000000340 23 6 0.000000036 0.000000336 -0.000000382 24 6 0.000000045 0.000000098 -0.000000282 25 6 -0.000000530 -0.000000084 0.000001846 26 6 0.000000383 -0.000000290 -0.000000065 27 6 0.000000053 0.000000560 -0.000000712 28 6 0.000000148 -0.000000168 0.000000205 29 6 -0.000000244 0.000000795 -0.000000325 30 6 -0.000000049 0.000000571 -0.000000477 31 6 -0.000000526 0.000000849 0.000000291 32 1 0.000000370 -0.000000344 -0.000000882 33 1 -0.000000020 -0.000000403 0.000000572 34 1 -0.000000014 -0.000000890 0.000000249 35 1 0.000000007 0.000000617 -0.000000856 36 1 0.000000110 0.000000508 -0.000000885 37 1 0.000000028 0.000000321 -0.000001262 38 1 -0.000000188 0.000000652 0.000000522 39 1 -0.000000087 0.000000805 0.000000121 40 1 0.000000055 -0.000000689 -0.000000218 41 1 -0.000000129 0.000000946 0.000000075 42 1 0.000000108 -0.000000900 0.000000879 43 1 0.000000195 -0.000001184 -0.000000627 44 1 -0.000000216 0.000000234 0.000001872 45 1 0.000000195 -0.000000517 -0.000000707 46 1 0.000000077 0.000000709 -0.000000105 47 1 0.000000066 -0.000000199 -0.000000332 48 1 -0.000000225 0.000001144 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001872 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000139 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 76 119 174 DE= 4.50D-11 DEPred=-4.89D-11 R=-9.20D-01 Trust test=-9.20D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00227 0.00320 0.00328 0.00479 0.00678 Eigenvalues --- 0.00943 0.01081 0.01232 0.01584 0.01784 Eigenvalues --- 0.01863 0.02005 0.02050 0.02113 0.02130 Eigenvalues --- 0.02174 0.02198 0.02204 0.02217 0.02235 Eigenvalues --- 0.02237 0.02239 0.02267 0.02274 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02464 0.02542 Eigenvalues --- 0.02699 0.02973 0.03259 0.03987 0.04977 Eigenvalues --- 0.05185 0.05290 0.05495 0.05607 0.05690 Eigenvalues --- 0.05860 0.06188 0.06615 0.06809 0.07668 Eigenvalues --- 0.08214 0.08545 0.08976 0.09461 0.12727 Eigenvalues --- 0.14246 0.15490 0.15634 0.15987 0.16000 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16038 Eigenvalues --- 0.16056 0.16140 0.16241 0.16958 0.17731 Eigenvalues --- 0.18193 0.19788 0.21954 0.22063 0.22257 Eigenvalues --- 0.22886 0.23179 0.23407 0.24142 0.24276 Eigenvalues --- 0.24486 0.24903 0.24939 0.25127 0.25435 Eigenvalues --- 0.25756 0.26025 0.26487 0.27495 0.27771 Eigenvalues --- 0.28960 0.29421 0.29799 0.30803 0.32227 Eigenvalues --- 0.32812 0.33040 0.34500 0.34647 0.34720 Eigenvalues --- 0.34792 0.34957 0.35122 0.35272 0.35479 Eigenvalues --- 0.35543 0.35594 0.35632 0.35669 0.35731 Eigenvalues --- 0.35883 0.35936 0.36060 0.36123 0.36579 Eigenvalues --- 0.38348 0.41168 0.42822 0.42979 0.43109 Eigenvalues --- 0.43641 0.44721 0.45869 0.46538 0.46938 Eigenvalues --- 0.47354 0.47374 0.47977 0.48175 0.48919 Eigenvalues --- 0.49711 0.50035 0.51523 0.52393 0.52919 Eigenvalues --- 0.53903 0.55172 0.56756 0.59684 0.63786 Eigenvalues --- 0.66237 0.71369 1.30844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.66937024D-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: 0.43725 0.56275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74265 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44351 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78636 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 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1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 0.00000 0.00001 0.00000 0.00001 3.13124 D5 -2.79976 -0.00000 -0.00001 0.00000 -0.00001 -2.79977 D6 -0.71852 0.00000 -0.00001 0.00000 -0.00001 -0.71853 D7 1.40388 -0.00000 -0.00001 0.00000 -0.00001 1.40388 D8 3.11044 -0.00000 0.00000 -0.00000 0.00000 3.11044 D9 0.00171 -0.00000 -0.00000 0.00000 -0.00000 0.00171 D10 -0.99012 -0.00000 0.00001 -0.00001 0.00000 -0.99012 D11 1.09649 0.00000 0.00001 -0.00001 0.00001 1.09650 D12 -3.12427 0.00000 0.00001 -0.00001 0.00001 -3.12426 D13 2.11072 0.00000 0.00002 -0.00001 0.00001 2.11073 D14 -2.08585 0.00000 0.00002 -0.00001 0.00001 -2.08584 D15 -0.02342 0.00000 0.00002 -0.00001 0.00001 -0.02342 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D18 -3.11065 0.00000 -0.00000 0.00000 -0.00000 -3.11065 D19 0.03583 -0.00000 -0.00001 0.00000 -0.00000 0.03583 D20 -0.00602 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D26 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 -0.00000 -0.00000 0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24611 -0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92357 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 -0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00000 0.00000 -0.90889 D41 -3.01061 0.00000 0.00000 -0.00000 0.00000 -3.01060 D42 -3.05643 0.00000 0.00001 -0.00000 0.00000 -3.05642 D43 1.14112 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0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02952 D63 1.94780 0.00000 0.00001 0.00001 0.00001 1.94782 D64 -1.22015 0.00000 0.00000 0.00000 0.00001 -1.22014 D65 -2.15829 0.00000 0.00001 0.00001 0.00002 -2.15827 D66 0.95694 -0.00000 0.00001 0.00000 0.00001 0.95695 D67 -0.09075 0.00000 0.00001 0.00001 0.00001 -0.09074 D68 3.02448 -0.00000 0.00000 0.00000 0.00001 3.02449 D69 0.00246 0.00000 -0.00000 0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 0.00000 -0.00000 0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 -0.00000 0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 -0.00000 0.00000 -0.00000 3.13823 D74 0.00543 0.00000 -0.00000 0.00000 0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13286 -0.00000 -0.00001 -0.00000 -0.00001 -3.13287 D87 3.13772 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D89 -3.02252 -0.00000 -0.00004 -0.00001 -0.00005 -3.02257 D90 0.12003 -0.00000 -0.00005 -0.00001 -0.00005 0.11998 D91 0.12578 -0.00000 -0.00005 -0.00001 -0.00005 0.12573 D92 -3.01485 -0.00000 -0.00005 -0.00001 -0.00006 -3.01491 D93 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00000 -0.00000 -0.00001 -3.13488 D102 0.01528 -0.00000 -0.00001 -0.00000 -0.00001 0.01527 D103 0.00576 -0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12726 -0.00000 -0.00001 -0.00000 -0.00001 -3.12727 D105 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00000 0.00001 -0.00429 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13823 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.646607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759721 2.566674 2 9 0 -3.543450 -1.055028 1.754645 3 9 0 -7.013402 -1.082256 -1.381422 4 8 0 -0.862327 0.244488 -1.287200 5 7 0 -2.099030 2.037832 0.691492 6 7 0 1.536902 -1.035414 0.247053 7 7 0 -1.809536 2.731380 -0.433500 8 7 0 -3.459868 3.749806 0.707976 9 7 0 8.612172 1.017417 -1.643674 10 6 0 -1.548992 -0.227373 -0.153777 11 6 0 -0.892897 -1.582423 0.254273 12 6 0 -1.400892 0.801086 0.990629 13 6 0 -3.031318 -0.457727 -0.478489 14 6 0 -0.803447 -2.536938 -0.940208 15 6 0 0.470512 -1.411102 0.874473 16 6 0 -3.957857 -0.859291 0.478592 17 6 0 -3.517288 -0.278516 -1.772412 18 6 0 2.641099 -0.991996 1.073312 19 6 0 -5.295855 -1.076212 0.211063 20 6 0 -4.853211 -0.484072 -2.093824 21 6 0 -3.086843 2.660095 1.352017 22 6 0 2.395868 -1.350528 2.367413 23 6 0 -5.720536 -0.879302 -1.091557 24 6 0 3.935184 -0.570504 0.506052 25 6 0 -2.652977 3.745245 -0.378276 26 6 0 5.119440 -0.637639 1.247365 27 6 0 3.985957 -0.089378 -0.805809 28 6 0 6.322555 -0.229866 0.699564 29 6 0 5.185189 0.320025 -1.363232 30 6 0 6.361200 0.252933 -0.611913 31 6 0 7.606800 0.676007 -1.183759 32 1 0 -1.543580 -2.021499 1.015026 33 1 0 -0.341156 1.025305 1.121061 34 1 0 -1.805801 0.414220 1.924131 35 1 0 -0.140026 -2.123275 -1.698983 36 1 0 -1.788609 -2.697628 -1.382190 37 1 0 -0.408840 -3.503371 -0.619116 38 1 0 -1.035529 1.201925 -1.363719 39 1 0 -2.814118 0.022709 -2.538471 40 1 0 -5.978578 -1.386732 0.991339 41 1 0 -5.223738 -0.343230 -3.101755 42 1 0 -3.491627 2.291164 2.283608 43 1 0 3.081603 -1.391229 3.199725 44 1 0 -2.680958 4.504538 -1.146544 45 1 0 5.108602 -1.019364 2.261943 46 1 0 3.068359 -0.041320 -1.378733 47 1 0 7.236042 -0.286079 1.280157 48 1 0 5.216740 0.693659 -2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629855 4.257932 6.293239 0.000000 5 N 5.098615 3.575251 6.179237 2.942913 0.000000 6 N 2.557510 5.299358 8.704127 3.122240 4.781461 7 N 5.972390 4.704394 6.520935 2.794753 1.352932 8 N 7.172564 4.918224 6.351536 4.797416 2.187009 9 N 9.349651 12.790729 15.768195 9.512656 11.010182 10 C 3.871288 2.881831 5.665485 1.406702 2.479551 11 C 2.836173 3.091066 6.355017 2.390539 3.840854 12 C 3.691018 2.935887 6.377607 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909407 4.118969 6.393302 2.803605 5.026878 15 C 1.748577 4.124728 7.823437 3.031545 4.304784 16 C 5.218958 1.355860 3.584093 3.730771 3.448750 17 C 6.256456 3.611618 3.608557 2.749142 3.667117 18 C 2.536731 6.222286 9.962091 4.401694 5.638658 19 C 6.514870 2.335384 2.342223 4.862635 4.488627 20 C 7.391057 4.105140 2.351971 4.136254 4.658701 21 C 5.970954 3.764670 6.074105 4.212968 1.341372 22 C 1.717605 5.978152 10.132132 5.149379 5.873142 23 C 7.476090 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597612 11.121869 5.186142 6.576438 25 C 7.105446 5.327749 6.582125 4.035823 2.089622 26 C 4.709790 8.687762 12.422321 6.556196 7.718384 27 C 4.970124 8.011265 11.059070 4.883550 6.617704 28 C 6.082374 9.956513 13.524231 7.469590 8.721561 29 C 6.287466 9.370222 12.278939 6.048466 7.760967 30 C 6.764312 10.267106 13.463093 7.255028 8.744154 31 C 8.194885 11.660137 14.726876 8.480744 9.978691 32 H 2.772963 2.341064 6.045171 3.301370 4.109910 33 H 3.318784 3.870904 7.431224 2.584766 2.073610 34 H 3.408556 2.281850 6.347064 3.351357 2.059489 35 H 4.370566 4.965078 6.959014 2.509499 5.183327 36 H 4.781772 3.951878 5.468811 3.085947 5.178909 37 H 3.809019 4.631944 7.075532 3.833854 5.939644 38 H 5.231695 4.594311 6.399434 0.975981 2.460420 39 H 6.470618 4.486010 4.493740 2.329024 3.873595 40 H 6.910537 2.573424 2.606446 5.833408 5.183477 41 H 8.348631 5.187932 2.590097 4.760245 5.460950 42 H 5.864604 3.388139 6.100435 4.883930 2.130337 43 H 2.453821 6.789155 11.090153 6.193759 6.699899 44 H 8.045468 6.330052 7.073719 4.634137 3.130760 45 H 4.441694 8.666985 12.657846 7.060151 7.985157 46 H 4.893054 7.386588 10.135357 3.942126 5.942273 47 H 6.784521 10.817295 14.517732 8.512132 9.637980 48 H 7.108815 9.843581 12.398705 6.192862 8.047534 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933866 2.250279 0.000000 9 N 7.605814 10.630814 12.598824 0.000000 10 C 3.215017 2.983345 4.495778 10.344977 0.000000 11 C 2.490622 4.463424 5.935305 10.035323 1.559848 12 C 3.543483 2.433345 3.607523 10.356052 1.545744 13 C 4.661413 3.415432 4.392572 11.794260 1.534859 14 C 3.023474 5.387406 7.021128 10.088716 2.551157 15 C 1.293053 4.906075 6.489266 8.861456 2.556737 16 C 5.502455 4.282535 4.641592 12.885328 2.569405 17 C 5.495087 3.710603 4.731068 12.199173 2.548880 18 C 1.379797 5.995179 7.735629 6.861010 4.432523 19 C 6.832974 5.202657 5.187313 14.186492 3.859096 20 C 6.827681 4.728611 5.264714 13.556314 3.840253 21 C 6.021358 2.196512 1.319623 12.187679 3.601371 22 C 2.309339 6.495577 7.940830 7.767781 4.814540 23 C 7.381508 5.363393 5.456883 14.468203 4.325069 24 C 2.456619 6.692309 8.566951 5.386746 5.534374 25 C 6.387552 1.319986 1.353158 11.659583 4.129271 26 C 3.740779 7.885830 9.651173 4.826644 6.826383 27 C 2.828669 6.456240 8.513001 4.829998 5.574930 28 C 4.874028 8.728329 10.560950 3.505542 7.917667 29 C 4.211915 7.456891 9.528395 3.508449 6.863790 30 C 5.066706 8.540227 10.508264 2.591494 7.937993 31 C 6.466827 9.667205 11.640363 1.157089 9.257726 32 H 3.324383 4.975823 6.088875 10.928998 2.141265 33 H 2.921910 2.735598 4.161720 9.370481 2.157146 34 H 4.010947 3.305702 3.916772 11.028474 2.189816 35 H 2.789729 5.287381 7.162953 9.298816 2.822639 36 H 4.059115 5.511314 6.980781 11.047451 2.769219 37 H 3.259904 6.392850 7.979883 10.142283 3.499807 38 H 3.770633 1.950289 4.081794 9.653526 1.941777 39 H 5.273533 3.574491 4.984743 11.504357 2.711061 40 H 7.560412 6.030748 5.727846 15.020427 4.719814 41 H 7.576272 5.313152 5.863295 13.978905 4.712511 42 H 6.363944 3.225817 2.147385 12.788586 4.007207 43 H 3.351265 7.356594 8.685039 7.736102 5.834633 44 H 7.100952 2.100451 2.148387 11.829706 4.965674 45 H 4.100864 8.318302 9.928670 5.628261 7.126466 46 H 2.444742 5.689920 7.832288 5.650220 4.780697 47 H 5.840291 9.688352 11.446320 3.484483 8.901484 48 H 4.840821 7.570380 9.703639 3.489456 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902240 3.082160 0.000000 15 C 1.507609 2.899900 3.873273 2.486674 0.000000 16 C 3.157090 3.091456 1.391306 3.844190 4.480141 17 C 3.563012 3.644046 1.393744 3.627392 4.918466 18 C 3.675399 4.422632 5.905070 4.278552 2.219603 19 C 4.432173 4.393485 2.446658 4.862189 5.814057 20 C 4.733289 4.804580 2.435015 4.684622 6.165404 21 C 4.900755 2.535537 3.615889 6.121875 5.427473 22 C 3.916007 4.576064 6.192786 4.752214 2.437116 23 C 5.060804 5.081193 2.790246 5.191188 6.517451 24 C 4.939407 5.530803 7.036632 5.330399 3.584172 25 C 5.646419 3.479897 4.221156 6.572850 6.157392 26 C 6.166608 6.682109 8.333414 6.593436 4.727560 27 C 5.211159 5.747892 7.034555 5.380242 4.114444 28 C 7.354621 7.797386 9.430518 7.667551 5.972631 29 C 6.571055 7.010603 8.300521 6.648680 5.498391 30 C 7.532645 7.944728 9.420310 7.695670 6.299092 31 C 8.911414 9.267261 10.721582 9.006364 7.714853 32 H 1.093124 2.826294 2.624753 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141511 2.579862 34 H 2.758333 1.088596 2.834566 4.233023 3.100836 35 H 2.162070 4.168415 3.552918 1.089489 2.739092 36 H 2.173475 4.245185 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716921 38 H 3.223482 2.416012 2.742490 3.769923 3.755738 39 H 3.750594 3.880416 2.126387 3.626160 4.949020 40 H 5.142539 5.073634 3.421957 5.642325 6.450195 41 H 5.617357 5.715874 3.420722 5.387357 7.026750 42 H 5.086872 2.874596 3.923960 6.397646 5.602765 43 H 4.950646 5.457025 7.195032 5.791831 3.496425 44 H 6.496964 4.463365 5.019275 7.290405 7.000790 45 H 6.353406 6.877776 8.607189 6.892687 4.856996 46 H 4.553379 5.128131 6.179797 4.627234 3.701628 47 H 8.295336 8.709901 10.418300 8.638852 6.870418 48 H 7.031988 7.427471 8.542411 6.982341 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729291 4.310775 6.798880 4.487929 4.987952 22 C 6.646711 7.297450 1.365057 7.992978 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798461 1.474481 9.249586 9.165299 25 C 4.861963 4.345262 7.250917 5.529789 5.066681 26 C 9.112489 9.156479 2.509589 10.475908 10.518598 27 C 8.083726 7.567614 2.480818 9.389351 8.941234 28 C 10.302032 10.145716 3.778048 11.659434 11.522387 29 C 9.400978 8.732628 3.759061 10.690191 10.097020 30 C 10.435956 9.960609 4.269542 11.761414 11.335884 31 C 11.783965 11.180473 5.703928 13.095584 12.546947 32 H 2.732621 3.834491 4.309851 3.952150 4.793984 33 H 4.128557 4.489983 3.600782 5.458343 5.742155 34 H 2.888383 4.132010 4.740913 4.163709 5.122265 35 H 4.573328 3.848952 4.086572 5.597071 5.005697 36 H 3.398181 2.998785 5.344248 4.179500 3.846822 37 H 4.559786 4.625174 4.298075 5.519350 5.571658 38 H 4.022775 2.918538 4.926460 5.081360 4.236783 39 H 3.344956 1.082604 6.620725 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393703 1.083075 42 H 3.660712 4.801585 7.060757 4.346251 5.358895 43 H 7.565812 8.337005 2.207954 8.900177 9.581538 44 H 5.748234 4.895791 7.966426 6.310749 5.522884 45 H 9.241571 9.551485 2.739008 10.604814 10.885632 46 H 7.313442 6.601666 2.664369 8.576627 7.966094 47 H 11.237190 11.178208 4.653450 12.602211 12.552808 48 H 9.734361 8.808963 4.626268 10.970959 10.142633 21 22 23 24 25 21 C 0.000000 22 C 6.868497 0.000000 23 C 5.043285 8.835301 0.000000 24 C 7.775686 2.538227 9.791866 0.000000 25 C 2.087990 7.680921 5.595098 7.925376 0.000000 26 C 8.844721 3.029945 11.092071 1.398755 9.069887 27 C 7.889253 3.766726 9.742774 1.398227 7.678709 28 C 9.864803 4.410950 12.192864 2.419302 9.875395 29 C 9.015266 4.948614 10.974837 2.418631 8.610408 30 C 9.945701 5.212613 12.144150 2.795255 9.669862 31 C 11.167846 6.623556 13.418099 4.229659 10.739276 32 H 4.940905 4.218816 4.815524 5.690457 6.035510 33 H 3.203853 3.832659 6.120534 4.605641 3.871770 34 H 2.648082 4.578740 5.108104 5.994959 4.136968 35 H 6.393197 4.854222 5.749656 4.886779 6.519104 36 H 6.153576 5.777893 4.341755 6.391550 6.577658 37 H 7.003241 4.628226 5.943321 5.360808 7.591877 38 H 3.702617 5.675460 5.133699 5.598708 3.171075 39 H 4.708087 7.286799 3.369637 7.427927 4.306935 40 H 4.986886 8.486827 2.159289 9.959137 6.266790 41 H 5.781208 9.433178 2.138943 9.846511 5.544527 42 H 1.080659 6.923261 5.139224 8.155144 3.146953 43 H 7.607692 1.079181 9.805857 2.942459 8.489456 44 H 3.132015 8.509045 6.182862 8.500615 1.080530 45 H 9.029491 2.734908 11.337364 2.159061 9.482319 46 H 7.255422 4.024908 8.833423 2.140989 6.933446 47 H 10.735318 5.073703 13.185213 3.402323 10.807158 48 H 9.313757 5.888650 11.124698 3.401640 8.674818 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809177 6.133866 8.073757 7.511004 8.384839 33 H 5.709593 4.866134 6.793980 6.099969 6.965726 34 H 7.037285 6.422666 8.245277 7.725903 8.553213 35 H 6.208870 4.685961 7.148635 5.868591 7.006713 36 H 7.673282 6.362452 8.730094 7.598713 8.701639 37 H 6.500620 5.568163 7.600423 6.816541 7.742307 38 H 6.934364 5.214792 7.774868 6.282920 7.495159 39 H 8.815325 7.018241 9.696776 8.090643 9.378225 40 H 11.126217 10.208077 12.358857 11.536322 12.551058 41 H 11.224209 9.494961 12.156470 10.573937 11.864465 42 H 9.154352 8.433608 10.255875 9.616235 10.469797 43 H 2.921025 4.307780 4.254802 5.307922 5.290332 44 H 9.644635 8.103575 10.338566 8.912540 10.006128 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282767 3.277206 0.000000 34 H 9.915875 2.613036 1.778631 0.000000 35 H 8.253166 3.057151 4.231626 4.726589 0.000000 36 H 9.984713 2.502765 4.713981 4.540446 1.774279 37 H 9.057401 2.480726 4.851979 4.875154 1.772862 38 H 8.660187 4.038193 2.586016 3.467528 3.459954 39 H 10.528893 4.291898 4.529118 4.591819 3.529980 40 H 13.912169 4.480256 6.133129 4.639569 6.470628 41 H 13.013081 5.771311 6.598838 6.124994 5.566010 42 H 11.739100 4.899311 3.588786 2.548362 6.825067 43 H 6.630672 5.153880 4.677153 5.364094 5.908648 44 H 10.977113 6.968154 4.766735 5.188992 7.119651 45 H 4.581282 6.841828 5.931455 7.069530 6.667507 46 H 4.598915 5.560681 4.360212 5.905409 3.838076 47 H 2.670947 8.953421 7.691487 9.091757 8.164370 48 H 2.672875 8.037526 6.577179 8.241465 6.090498 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971647 4.804892 0.000000 39 H 3.128720 4.680014 2.435974 0.000000 40 H 4.990785 6.172172 6.056499 4.945695 0.000000 41 H 4.505575 6.271621 4.790549 2.501493 4.290932 42 H 6.420778 7.176770 4.530106 5.371904 4.624046 43 H 6.813192 5.588192 6.670851 8.347793 9.325442 44 H 7.261061 8.340702 3.696195 4.694889 7.081801 45 H 7.979211 6.701714 7.471941 9.321985 11.165794 46 H 5.535894 4.965253 4.288098 5.996051 9.448516 47 H 9.713289 8.508961 8.810399 10.755602 13.263523 48 H 7.846772 7.236281 6.354724 8.060390 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240382 0.000000 43 H 10.477864 7.589904 0.000000 44 H 5.812868 4.161989 9.319723 0.000000 45 H 11.661204 9.215423 2.264165 10.139454 0.000000 46 H 8.474599 7.866806 4.773333 7.333033 4.286454 47 H 13.207972 11.078446 4.708020 11.277667 2.455119 48 H 10.516621 10.006954 6.327838 8.855418 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994333619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3424 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2253 2123. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000001008 -0.000000761 2 9 0.000000100 -0.000000813 -0.000000266 3 9 -0.000000065 0.000000187 -0.000000092 4 8 -0.000000055 0.000000396 0.000000054 5 7 -0.000000123 -0.000000553 0.000000770 6 7 0.000000137 -0.000000038 -0.000000521 7 7 -0.000000059 0.000000170 0.000001287 8 7 -0.000000137 -0.000000189 0.000001540 9 7 -0.000000093 0.000001016 0.000000022 10 6 0.000000039 -0.000000001 0.000000141 11 6 0.000000054 -0.000000130 -0.000000437 12 6 0.000000050 -0.000000496 0.000000436 13 6 -0.000000016 0.000000028 -0.000000108 14 6 0.000000087 0.000000294 -0.000000958 15 6 0.000000017 -0.000000295 -0.000000381 16 6 0.000000016 -0.000000394 -0.000000001 17 6 -0.000000048 0.000000526 0.000000104 18 6 0.000000070 -0.000000334 -0.000000430 19 6 0.000000103 -0.000000330 -0.000000111 20 6 -0.000000130 0.000000580 0.000000053 21 6 0.000000115 -0.000000680 0.000001215 22 6 0.000000154 -0.000000777 -0.000000592 23 6 0.000000085 0.000000192 -0.000000043 24 6 0.000000002 -0.000000003 -0.000000351 25 6 -0.000000451 -0.000000111 0.000001707 26 6 0.000000157 -0.000000238 -0.000000401 27 6 -0.000000014 0.000000508 -0.000000283 28 6 0.000000061 -0.000000020 -0.000000257 29 6 -0.000000105 0.000000770 -0.000000097 30 6 -0.000000049 0.000000515 -0.000000174 31 6 -0.000000177 0.000000828 0.000000026 32 1 0.000000204 -0.000000452 -0.000000721 33 1 -0.000000064 -0.000000442 0.000000485 34 1 0.000000035 -0.000000846 0.000000248 35 1 0.000000025 0.000000647 -0.000000809 36 1 0.000000062 0.000000460 -0.000000929 37 1 0.000000112 0.000000216 -0.000001293 38 1 -0.000000111 0.000000514 0.000000536 39 1 -0.000000112 0.000000838 0.000000156 40 1 0.000000105 -0.000000674 -0.000000227 41 1 -0.000000128 0.000000958 0.000000103 42 1 -0.000000031 -0.000001022 0.000001112 43 1 0.000000204 -0.000001118 -0.000000640 44 1 -0.000000258 0.000000278 0.000001926 45 1 0.000000162 -0.000000651 -0.000000590 46 1 -0.000000025 0.000000710 -0.000000116 47 1 0.000000059 -0.000000200 -0.000000384 48 1 -0.000000172 0.000001185 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000527 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 0.000000044 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 76 119 175 DE= -1.73D-11 DEPred=-4.65D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00321 0.00328 0.00481 0.00680 Eigenvalues --- 0.00946 0.01087 0.01234 0.01584 0.01790 Eigenvalues --- 0.01863 0.02004 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02205 0.02217 0.02235 Eigenvalues --- 0.02237 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02474 0.02542 Eigenvalues --- 0.02707 0.02972 0.03277 0.03986 0.04979 Eigenvalues --- 0.05182 0.05297 0.05495 0.05608 0.05690 Eigenvalues --- 0.05859 0.06198 0.06614 0.06839 0.07726 Eigenvalues --- 0.08310 0.08544 0.08981 0.09461 0.12727 Eigenvalues --- 0.14246 0.15490 0.15710 0.15987 0.16000 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16038 Eigenvalues --- 0.16062 0.16141 0.16242 0.16974 0.17749 Eigenvalues --- 0.18211 0.19792 0.21955 0.22055 0.22257 Eigenvalues --- 0.22901 0.23180 0.23416 0.24151 0.24265 Eigenvalues --- 0.24507 0.24903 0.24942 0.25135 0.25437 Eigenvalues --- 0.25758 0.26026 0.26484 0.27497 0.27792 Eigenvalues --- 0.28957 0.29430 0.29841 0.30815 0.32229 Eigenvalues --- 0.32806 0.33053 0.34498 0.34648 0.34721 Eigenvalues --- 0.34792 0.34967 0.35122 0.35265 0.35479 Eigenvalues --- 0.35543 0.35596 0.35636 0.35672 0.35731 Eigenvalues --- 0.35882 0.35941 0.36049 0.36123 0.36575 Eigenvalues --- 0.38354 0.41203 0.42855 0.42983 0.43108 Eigenvalues --- 0.43645 0.44709 0.45841 0.46539 0.46932 Eigenvalues --- 0.47356 0.47378 0.47973 0.48175 0.48926 Eigenvalues --- 0.49712 0.50055 0.51538 0.52395 0.52917 Eigenvalues --- 0.53922 0.55169 0.56758 0.59666 0.63840 Eigenvalues --- 0.66285 0.71602 1.30910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.82199729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79997429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 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2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.314492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759712 2.566675 2 9 0 -3.543450 -1.055018 1.754647 3 9 0 -7.013402 -1.082265 -1.381420 4 8 0 -0.862328 0.244488 -1.287204 5 7 0 -2.099033 2.037833 0.691488 6 7 0 1.536903 -1.035413 0.247052 7 7 0 -1.809555 2.731375 -0.433512 8 7 0 -3.459866 3.749811 0.707984 9 7 0 8.612177 1.017413 -1.643668 10 6 0 -1.548992 -0.227372 -0.153779 11 6 0 -0.892897 -1.582421 0.254272 12 6 0 -1.400891 0.801089 0.990624 13 6 0 -3.031318 -0.457728 -0.478490 14 6 0 -0.803445 -2.536937 -0.940209 15 6 0 0.470512 -1.411099 0.874472 16 6 0 -3.957856 -0.859287 0.478593 17 6 0 -3.517289 -0.278524 -1.772415 18 6 0 2.641100 -0.991994 1.073313 19 6 0 -5.295855 -1.076211 0.211065 20 6 0 -4.853211 -0.484082 -2.093825 21 6 0 -3.086834 2.660103 1.352025 22 6 0 2.395866 -1.350521 2.367415 23 6 0 -5.720536 -0.879307 -1.091556 24 6 0 3.935185 -0.570504 0.506052 25 6 0 -2.652992 3.745242 -0.378280 26 6 0 5.119444 -0.637659 1.247360 27 6 0 3.985956 -0.089361 -0.805802 28 6 0 6.322560 -0.229887 0.699560 29 6 0 5.185190 0.320042 -1.363223 30 6 0 6.361203 0.252931 -0.611910 31 6 0 7.606804 0.676004 -1.183754 32 1 0 -1.543580 -2.021497 1.015024 33 1 0 -0.341156 1.025310 1.121053 34 1 0 -1.805796 0.414225 1.924128 35 1 0 -0.140023 -2.123274 -1.698984 36 1 0 -1.788607 -2.697627 -1.382192 37 1 0 -0.408838 -3.503370 -0.619116 38 1 0 -1.035539 1.201923 -1.363728 39 1 0 -2.814119 0.022697 -2.538475 40 1 0 -5.978578 -1.386727 0.991343 41 1 0 -5.223738 -0.343247 -3.101757 42 1 0 -3.491606 2.291177 2.283624 43 1 0 3.081601 -1.391218 3.199727 44 1 0 -2.680982 4.504531 -1.146552 45 1 0 5.108607 -1.019401 2.261932 46 1 0 3.068357 -0.041287 -1.378722 47 1 0 7.236048 -0.286116 1.280149 48 1 0 5.216739 0.693690 -2.380223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629855 4.257931 6.293239 0.000000 5 N 5.098612 3.575244 6.179237 2.942915 0.000000 6 N 2.557510 5.299359 8.704127 3.122243 4.781464 7 N 5.972392 4.704381 6.520921 2.794751 1.352932 8 N 7.172558 4.918218 6.351550 4.797423 2.187009 9 N 9.349650 12.790730 15.768200 9.512661 11.010188 10 C 3.871286 2.881831 5.665485 1.406702 2.479551 11 C 2.836173 3.091070 6.355016 2.390539 3.840854 12 C 3.691015 2.935885 6.377608 2.405900 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909609 14 C 3.909409 4.118975 6.393301 2.803604 5.026878 15 C 1.748577 4.124729 7.823436 3.031546 4.304785 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256454 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222286 9.962091 4.401696 5.638661 19 C 6.514867 2.335384 2.342223 4.862634 4.488624 20 C 7.391054 4.105140 2.351971 4.136254 4.658704 21 C 5.970945 3.764668 6.074123 4.212974 1.341372 22 C 1.717605 5.978150 10.132129 5.149381 5.873142 23 C 7.476087 3.587680 1.340415 4.990329 4.980385 24 C 3.983939 7.597612 11.121870 5.186146 6.576443 25 C 7.105446 5.327738 6.582119 4.035827 2.089622 26 C 4.709789 8.687764 12.422322 6.556203 7.718398 27 C 4.970123 8.011264 11.059072 4.883551 6.617698 28 C 6.082374 9.956515 13.524233 7.469597 8.721574 29 C 6.287466 9.370221 12.278942 6.048467 7.760963 30 C 6.764311 10.267106 13.463096 7.255033 8.744159 31 C 8.194884 11.660137 14.726880 8.480749 9.978697 32 H 2.772964 2.341069 6.045167 3.301370 4.109910 33 H 3.318785 3.870903 7.431225 2.584764 2.073611 34 H 3.408549 2.281849 6.347069 3.351357 2.059488 35 H 4.370568 4.965083 6.959014 2.509499 5.183328 36 H 4.781773 3.951885 5.468810 3.085945 5.178909 37 H 3.809022 4.631951 7.075529 3.833853 5.939644 38 H 5.231699 4.594307 6.399428 0.975981 2.460423 39 H 6.470616 4.486010 4.493740 2.329025 3.873601 40 H 6.910534 2.573424 2.606446 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460955 42 H 5.864590 3.388144 6.100467 4.883938 2.130337 43 H 2.453821 6.789152 11.090150 6.193760 6.699897 44 H 8.045469 6.330039 7.073706 4.634140 3.130760 45 H 4.441693 8.666988 12.657846 7.060159 7.985177 46 H 4.893054 7.386584 10.135359 3.942122 5.942258 47 H 6.784520 10.817298 14.517734 8.512141 9.637998 48 H 7.108814 9.843578 12.398709 6.192862 8.047525 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933869 2.250278 0.000000 9 N 7.605814 10.630834 12.598829 0.000000 10 C 3.215019 2.983342 4.495783 10.344980 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543484 2.433346 3.607523 10.356052 1.545744 13 C 4.661414 3.415422 4.392580 11.794263 1.534859 14 C 3.023473 5.387403 7.021133 10.088716 2.551157 15 C 1.293053 4.906079 6.489267 8.861456 2.556738 16 C 5.502455 4.282522 4.641595 12.885330 2.569405 17 C 5.495087 3.710594 4.731084 12.199178 2.548880 18 C 1.379797 5.995191 7.735630 6.861010 4.432524 19 C 6.832975 5.202642 5.187318 14.186495 3.859096 20 C 6.827682 4.728600 5.264732 13.556320 3.840253 21 C 6.021358 2.196512 1.319623 12.187677 3.601377 22 C 2.309339 6.495585 7.940825 7.767780 4.814539 23 C 7.381509 5.363379 5.456896 14.468208 4.325070 24 C 2.456619 6.692325 8.566953 5.386746 5.534376 25 C 6.387561 1.319986 1.353158 11.659600 4.129271 26 C 3.740778 7.885857 9.651186 4.826644 6.826387 27 C 2.828671 6.456245 8.512994 4.829998 5.574929 28 C 4.874027 8.728356 10.560962 3.505542 7.917671 29 C 4.211916 7.456899 9.528390 3.508449 6.863790 30 C 5.066707 8.540246 10.508268 2.591494 7.937995 31 C 6.466827 9.667224 11.640367 1.157089 9.257728 32 H 3.324382 4.975821 6.088877 10.928998 2.141265 33 H 2.921911 2.735603 4.161717 9.370480 2.157146 34 H 4.010944 3.305702 3.916771 11.028471 2.189816 35 H 2.789728 5.287379 7.162959 9.298816 2.822640 36 H 4.059114 5.511306 6.980788 11.047451 2.769219 37 H 3.259903 6.392848 7.979888 10.142282 3.499807 38 H 3.770642 1.950289 4.081800 9.653539 1.941776 39 H 5.273533 3.574487 4.984763 11.504363 2.711061 40 H 7.560413 6.030732 5.727847 15.020429 4.719814 41 H 7.576271 5.313142 5.863317 13.978911 4.712511 42 H 6.363940 3.225817 2.147385 12.788575 4.007215 43 H 3.351265 7.356603 8.685031 7.736100 5.834632 44 H 7.100963 2.100451 2.148387 11.829732 4.965673 45 H 4.100861 8.318335 9.928689 5.628261 7.126471 46 H 2.444745 5.689912 7.832271 5.650220 4.780692 47 H 5.840290 9.688385 11.446338 3.484483 8.901490 48 H 4.840823 7.570380 9.703627 3.489456 7.181958 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844193 4.480141 17 C 3.563010 3.644048 1.393744 3.627388 4.918464 18 C 3.675399 4.422632 5.905070 4.278552 2.219603 19 C 4.432173 4.393485 2.446658 4.862191 5.814056 20 C 4.733286 4.804582 2.435015 4.684618 6.165402 21 C 4.900759 2.535537 3.615900 6.121881 5.427472 22 C 3.916007 4.576063 6.192785 4.752215 2.437116 23 C 5.060803 5.081195 2.790246 5.191187 6.517450 24 C 4.939407 5.530804 7.036633 5.330398 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166606 6.682116 8.333418 6.593430 4.727559 27 C 5.211160 5.747885 7.034555 5.380247 4.114445 28 C 7.354620 7.797392 9.430522 7.667546 5.972630 29 C 6.571057 7.010597 8.300523 6.648685 5.498392 30 C 7.532646 7.944728 9.420313 7.695669 6.299093 31 C 8.911415 9.267262 10.721585 9.006364 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141511 2.579863 34 H 2.758333 1.088596 2.834568 4.233023 3.100832 35 H 2.162070 4.168415 3.552920 1.089489 2.739092 36 H 2.173475 4.245185 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416014 2.742485 3.769921 3.755744 39 H 3.750591 3.880419 2.126387 3.626154 4.949018 40 H 5.142541 5.073633 3.421957 5.642329 6.450195 41 H 5.617354 5.715876 3.420722 5.387352 7.026748 42 H 5.086877 2.874595 3.923979 6.397655 5.602761 43 H 4.950646 5.457022 7.195030 5.791832 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000795 45 H 6.353403 6.877789 8.607193 6.892676 4.856994 46 H 4.553382 5.128116 6.179795 4.627246 3.701630 47 H 8.295334 8.709912 10.418304 8.638844 6.870417 48 H 7.031991 7.427461 8.542412 6.982350 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749504 1.389334 8.151897 2.420551 0.000000 21 C 3.729299 4.310794 6.798876 4.487940 4.987973 22 C 6.646710 7.297449 1.365057 7.992976 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798463 1.474481 9.249587 9.165301 25 C 4.861954 4.345264 7.250926 5.529780 5.066680 26 C 9.112491 9.156482 2.509589 10.475910 10.518600 27 C 8.083726 7.567616 2.480818 9.389351 8.941236 28 C 10.302035 10.145720 3.778048 11.659436 11.522390 29 C 9.400978 8.732631 3.759061 10.690192 10.097024 30 C 10.435958 9.960613 4.269541 11.761416 11.335888 31 C 11.783967 11.180478 5.703927 13.095587 12.546952 32 H 2.732622 3.834487 4.309851 3.952149 4.793980 33 H 4.128557 4.489984 3.600783 5.458344 5.742156 34 H 2.888384 4.132013 4.740909 4.163711 5.122269 35 H 4.573331 3.848950 4.086571 5.597073 5.005696 36 H 3.398185 2.998779 5.344248 4.179504 3.846817 37 H 4.559789 4.625169 4.298075 5.519351 5.571653 38 H 4.022770 2.918532 4.926470 5.081354 4.236777 39 H 3.344956 1.082604 6.620726 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832448 2.164096 8.927920 3.393703 1.083075 42 H 3.660730 4.801611 7.060746 4.346276 5.358927 43 H 7.565810 8.337003 2.207954 8.900174 9.581536 44 H 5.748222 4.895787 7.966438 6.310734 5.522877 45 H 9.241574 9.551488 2.739007 10.604815 10.885633 46 H 7.313441 6.601666 2.664369 8.576627 7.966096 47 H 11.237193 11.178213 4.653450 12.602213 12.552812 48 H 9.734361 8.808966 4.626268 10.970960 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043303 8.835299 0.000000 24 C 7.775683 2.538227 9.791867 0.000000 25 C 2.087990 7.680925 5.595092 7.925388 0.000000 26 C 8.844727 3.029945 11.092073 1.398755 9.069911 27 C 7.889242 3.766724 9.742775 1.398227 7.678710 28 C 9.864808 4.410950 12.192867 2.419302 9.875420 29 C 9.015256 4.948612 10.974839 2.418631 8.610412 30 C 9.945699 5.212612 12.144153 2.795255 9.669877 31 C 11.167843 6.623555 13.418103 4.229659 10.739293 32 H 4.940909 4.218816 4.815521 5.690457 6.035509 33 H 3.203849 3.832660 6.120535 4.605642 3.871772 34 H 2.648081 4.578733 5.108108 5.994956 4.136968 35 H 6.393203 4.854223 5.749656 4.886778 6.519107 36 H 6.153585 5.777894 4.341754 6.391550 6.577657 37 H 7.003246 4.628228 5.943319 5.360806 7.591878 38 H 3.702623 5.675468 5.133693 5.598720 3.171078 39 H 4.708107 7.286798 3.369637 7.427929 4.306942 40 H 4.986894 8.486825 2.159289 9.959137 6.266778 41 H 5.781231 9.433176 2.138943 9.846512 5.544529 42 H 1.080659 6.923244 5.139255 8.155133 3.146953 43 H 7.607680 1.079181 9.805855 2.942458 8.489459 44 H 3.132015 8.509053 6.182850 8.500632 1.080530 45 H 9.029504 2.734909 11.337365 2.159060 9.482350 46 H 7.255402 4.024907 8.833424 2.140989 6.933435 47 H 10.735328 5.073703 13.185216 3.402323 10.807189 48 H 9.313742 5.888649 11.124701 3.401640 8.674815 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809175 6.133867 8.073756 7.511005 8.384839 33 H 5.709603 4.866123 6.793988 6.099961 6.965726 34 H 7.037288 6.422656 8.245278 7.725894 8.553209 35 H 6.208863 4.685967 7.148629 5.868596 7.006713 36 H 7.673276 6.362457 8.730089 7.598718 8.701639 37 H 6.500610 5.568171 7.600415 6.816547 7.742306 38 H 6.934382 5.214797 7.774886 6.282927 7.495172 39 H 8.815329 7.018243 9.696781 8.090647 9.378230 40 H 11.126218 10.208077 12.358859 11.536323 12.551059 41 H 11.224211 9.494964 12.156474 10.573941 11.864469 42 H 9.154349 8.433590 10.255870 9.616218 10.469786 43 H 2.921026 4.307778 4.254801 5.307920 5.290330 44 H 9.644666 8.103581 10.338598 8.912550 10.006151 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282766 3.277209 0.000000 34 H 9.915871 2.613038 1.778631 0.000000 35 H 8.253166 3.057151 4.231624 4.726589 0.000000 36 H 9.984713 2.502765 4.713980 4.540448 1.774279 37 H 9.057400 2.480726 4.851980 4.875154 1.772862 38 H 8.660200 4.038193 2.586019 3.467530 3.459953 39 H 10.528899 4.291894 4.529120 4.591823 3.529975 40 H 13.912171 4.480256 6.133130 4.639571 6.470632 41 H 13.013086 5.771306 6.598839 6.124998 5.566007 42 H 11.739088 4.899317 3.588778 2.548360 6.825075 43 H 6.630670 5.153880 4.677153 5.364087 5.908649 44 H 10.977137 6.968152 4.766739 5.188992 7.119653 45 H 4.581282 6.841825 5.931472 7.069538 6.667496 46 H 4.598915 5.560684 4.360192 5.905394 3.838090 47 H 2.670946 8.953419 7.691499 9.091762 8.164362 48 H 2.672875 8.037528 6.577165 8.241453 6.090507 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804891 0.000000 39 H 3.128711 4.680007 2.435970 0.000000 40 H 4.990790 6.172176 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790544 2.501493 4.290932 42 H 6.420793 7.176777 4.530112 5.371930 4.624067 43 H 6.813194 5.588194 6.670858 8.347792 9.325439 44 H 7.261057 8.340702 3.696197 4.694892 7.081784 45 H 7.979200 6.701697 7.471962 9.321988 11.165795 46 H 5.535905 4.965269 4.288094 5.996052 9.448515 47 H 9.713281 8.508949 8.810419 10.755608 13.263525 48 H 7.846781 7.236293 6.354726 8.060394 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240416 0.000000 43 H 10.477862 7.589883 0.000000 44 H 5.812864 4.161989 9.319730 0.000000 45 H 11.661205 9.215425 2.264169 10.139491 0.000000 46 H 8.474601 7.866783 4.773330 7.333026 4.286454 47 H 13.207976 11.078445 4.708021 11.277706 2.455120 48 H 10.516626 10.006933 6.327836 8.855419 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992701127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3449 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2502 993. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000001073 -0.000000745 2 9 0.000000109 -0.000000853 -0.000000270 3 9 -0.000000133 0.000000181 -0.000000115 4 8 -0.000000004 0.000000416 -0.000000038 5 7 -0.000000386 -0.000000300 0.000000945 6 7 0.000000054 -0.000000034 -0.000000546 7 7 0.000000228 0.000000227 0.000001189 8 7 -0.000000305 -0.000000383 0.000001743 9 7 -0.000000022 0.000001047 -0.000000010 10 6 0.000000002 -0.000000081 0.000000129 11 6 0.000000026 -0.000000145 -0.000000390 12 6 0.000000020 -0.000000517 0.000000355 13 6 -0.000000055 0.000000040 -0.000000131 14 6 0.000000105 0.000000273 -0.000000951 15 6 0.000000165 -0.000000217 -0.000000431 16 6 0.000000082 -0.000000375 0.000000057 17 6 -0.000000122 0.000000524 0.000000013 18 6 -0.000000027 -0.000000272 -0.000000474 19 6 0.000000016 -0.000000362 -0.000000116 20 6 -0.000000092 0.000000609 0.000000061 21 6 0.000000050 -0.000000795 0.000001165 22 6 0.000000141 -0.000000870 -0.000000487 23 6 0.000000190 0.000000218 -0.000000052 24 6 0.000000029 0.000000010 -0.000000368 25 6 -0.000000279 -0.000000178 0.000001658 26 6 0.000000261 -0.000000214 -0.000000305 27 6 -0.000000000 0.000000494 -0.000000428 28 6 0.000000020 0.000000014 -0.000000307 29 6 0.000000038 0.000000740 -0.000000042 30 6 0.000000057 0.000000586 -0.000000295 31 6 -0.000000482 0.000000716 0.000000143 32 1 0.000000186 -0.000000444 -0.000000699 33 1 0.000000010 -0.000000453 0.000000477 34 1 0.000000027 -0.000000865 0.000000291 35 1 0.000000013 0.000000643 -0.000000794 36 1 0.000000094 0.000000472 -0.000000902 37 1 0.000000095 0.000000257 -0.000001294 38 1 -0.000000102 0.000000542 0.000000558 39 1 -0.000000115 0.000000845 0.000000199 40 1 0.000000117 -0.000000680 -0.000000202 41 1 -0.000000127 0.000000962 0.000000133 42 1 -0.000000017 -0.000000956 0.000000990 43 1 0.000000212 -0.000001127 -0.000000638 44 1 -0.000000252 0.000000324 0.000001910 45 1 0.000000149 -0.000000567 -0.000000598 46 1 -0.000000008 0.000000653 -0.000000117 47 1 0.000000033 -0.000000144 -0.000000341 48 1 -0.000000196 0.000001111 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000079 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 119 176 DE= 3.59D-11 DEPred=-5.31D-12 R=-6.76D+00 Trust test=-6.76D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00324 0.00328 0.00473 0.00681 Eigenvalues --- 0.00946 0.01076 0.01232 0.01583 0.01779 Eigenvalues --- 0.01863 0.02009 0.02052 0.02114 0.02130 Eigenvalues --- 0.02174 0.02197 0.02204 0.02217 0.02236 Eigenvalues --- 0.02237 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02462 0.02542 Eigenvalues --- 0.02697 0.02974 0.03253 0.03987 0.04978 Eigenvalues --- 0.05194 0.05295 0.05495 0.05607 0.05690 Eigenvalues --- 0.05859 0.06192 0.06625 0.06846 0.07609 Eigenvalues --- 0.08162 0.08544 0.08960 0.09462 0.12736 Eigenvalues --- 0.14243 0.15481 0.15571 0.15987 0.15999 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16037 Eigenvalues --- 0.16054 0.16136 0.16244 0.16958 0.17740 Eigenvalues --- 0.18187 0.19785 0.21960 0.22085 0.22260 Eigenvalues --- 0.22889 0.23177 0.23396 0.24138 0.24280 Eigenvalues --- 0.24489 0.24904 0.24940 0.25129 0.25427 Eigenvalues --- 0.25758 0.26026 0.26488 0.27492 0.27734 Eigenvalues --- 0.28948 0.29429 0.29834 0.30744 0.32216 Eigenvalues --- 0.32793 0.33050 0.34496 0.34648 0.34720 Eigenvalues --- 0.34792 0.34965 0.35122 0.35265 0.35478 Eigenvalues --- 0.35542 0.35595 0.35633 0.35669 0.35731 Eigenvalues --- 0.35880 0.35941 0.36043 0.36123 0.36558 Eigenvalues --- 0.38355 0.41206 0.42836 0.42987 0.43112 Eigenvalues --- 0.43651 0.44713 0.45840 0.46538 0.46907 Eigenvalues --- 0.47275 0.47375 0.47973 0.48172 0.48833 Eigenvalues --- 0.49712 0.50059 0.51516 0.52395 0.52902 Eigenvalues --- 0.53901 0.55143 0.56760 0.59651 0.63797 Eigenvalues --- 0.66296 0.71618 1.30866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.35129782D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65818562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89475 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13123 -0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79978 0.00000 0.00000 0.00002 0.00002 -2.79976 D6 -0.71854 0.00000 0.00000 0.00002 0.00002 -0.71852 D7 1.40387 -0.00000 0.00000 0.00002 0.00002 1.40388 D8 3.11045 -0.00000 0.00000 -0.00000 -0.00000 3.11044 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99011 -0.00000 0.00000 -0.00001 -0.00001 -0.99012 D11 1.09651 -0.00000 0.00000 -0.00001 -0.00001 1.09650 D12 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12426 D13 2.11075 -0.00000 0.00000 -0.00001 -0.00001 2.11073 D14 -2.08582 -0.00000 0.00000 -0.00001 -0.00001 -2.08583 D15 -0.02340 -0.00000 0.00000 -0.00001 -0.00001 -0.02341 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D19 0.03582 -0.00000 0.00000 0.00000 0.00000 0.03582 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00001 0.00001 0.00340 D25 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 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1.14869 -0.00000 0.00000 -0.00001 -0.00001 1.14869 D48 -3.08334 -0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 -0.00001 -0.00001 0.06540 D50 1.14233 -0.00000 0.00000 -0.00000 -0.00000 1.14232 D51 -1.99211 -0.00000 0.00000 -0.00001 -0.00001 -1.99212 D52 -0.97507 0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17368 0.00000 0.00000 -0.00001 -0.00001 2.17368 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01871 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94781 -0.00000 0.00000 0.00001 0.00001 1.94783 D64 -1.22015 -0.00000 0.00000 0.00001 0.00001 -1.22014 D65 -2.15828 -0.00000 0.00000 0.00001 0.00001 -2.15827 D66 0.95695 -0.00000 0.00000 0.00001 0.00001 0.95695 D67 -0.09074 -0.00000 0.00000 0.00001 0.00001 -0.09073 D68 3.02448 -0.00000 0.00000 0.00001 0.00001 3.02449 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 -0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02255 -0.00000 0.00000 -0.00008 -0.00008 -3.02263 D90 0.12000 -0.00000 0.00000 -0.00008 -0.00008 0.11992 D91 0.12575 -0.00000 0.00000 -0.00009 -0.00009 0.12566 D92 -3.01489 -0.00000 0.00000 -0.00009 -0.00009 -3.01498 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00001 -0.00001 0.00575 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00001 0.00001 3.13584 D106 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13823 -0.00000 0.00000 0.00001 0.00001 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13033 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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=-5.752352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759741 2.566663 2 9 0 -3.543450 -1.055041 1.754639 3 9 0 -7.013404 -1.082244 -1.381425 4 8 0 -0.862328 0.244496 -1.287198 5 7 0 -2.099036 2.037827 0.691504 6 7 0 1.536903 -1.035409 0.247049 7 7 0 -1.809537 2.731385 -0.433482 8 7 0 -3.459871 3.749805 0.707997 9 7 0 8.612178 1.017403 -1.643680 10 6 0 -1.548993 -0.227372 -0.153777 11 6 0 -0.892896 -1.582422 0.254267 12 6 0 -1.400898 0.801081 0.990635 13 6 0 -3.031319 -0.457726 -0.478491 14 6 0 -0.803446 -2.536932 -0.940219 15 6 0 0.470514 -1.411103 0.874466 16 6 0 -3.957857 -0.859295 0.478589 17 6 0 -3.517290 -0.278505 -1.772413 18 6 0 2.641101 -0.991997 1.073308 19 6 0 -5.295856 -1.076213 0.211059 20 6 0 -4.853213 -0.484056 -2.093825 21 6 0 -3.086848 2.660089 1.352031 22 6 0 2.395871 -1.350544 2.367405 23 6 0 -5.720538 -0.879292 -1.091560 24 6 0 3.935186 -0.570502 0.506049 25 6 0 -2.652978 3.745248 -0.378254 26 6 0 5.119431 -0.637574 1.247386 27 6 0 3.985971 -0.089439 -0.805834 28 6 0 6.322547 -0.229806 0.699585 29 6 0 5.185204 0.319960 -1.363258 30 6 0 6.361204 0.252928 -0.611917 31 6 0 7.606805 0.675998 -1.183763 32 1 0 -1.543577 -2.021502 1.015018 33 1 0 -0.341163 1.025300 1.121075 34 1 0 -1.805811 0.414208 1.924132 35 1 0 -0.140024 -2.123267 -1.698992 36 1 0 -1.788608 -2.697618 -1.382202 37 1 0 -0.408842 -3.503368 -0.619131 38 1 0 -1.035526 1.201934 -1.363710 39 1 0 -2.814120 0.022725 -2.538470 40 1 0 -5.978578 -1.386739 0.991334 41 1 0 -5.223741 -0.343207 -3.101754 42 1 0 -3.491636 2.291154 2.283619 43 1 0 3.081608 -1.391259 3.199715 44 1 0 -2.680956 4.504547 -1.146517 45 1 0 5.108585 -1.019243 2.261986 46 1 0 3.068382 -0.041425 -1.378775 47 1 0 7.236024 -0.285970 1.280197 48 1 0 5.216763 0.693545 -2.380281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726767 4.677202 0.000000 4 O 4.629858 4.257932 6.293239 0.000000 5 N 5.098623 3.575252 6.179231 2.942915 0.000000 6 N 2.557510 5.299359 8.704130 3.122240 4.781462 7 N 5.972395 4.704397 6.520935 2.794755 1.352932 8 N 7.172574 4.918231 6.351534 4.797419 2.187009 9 N 9.349652 12.790734 15.768199 9.512661 11.010198 10 C 3.871291 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091065 6.355021 2.390539 3.840854 12 C 3.691026 2.935885 6.377602 2.405903 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118966 6.393306 2.803606 5.026878 15 C 1.748576 4.124729 7.823441 3.031545 4.304786 16 C 5.218961 1.355860 3.584094 3.730772 3.448748 17 C 6.256460 3.611619 3.608557 2.749143 3.667114 18 C 2.536731 6.222287 9.962094 4.401695 5.638662 19 C 6.514874 2.335384 2.342224 4.862635 4.488623 20 C 7.391061 4.105141 2.351971 4.136254 4.658696 21 C 5.970965 3.764674 6.074099 4.212970 1.341372 22 C 1.717605 5.978154 10.132135 5.149382 5.873150 23 C 7.476094 3.587680 1.340416 4.990328 4.980379 24 C 3.983940 7.597614 11.121873 5.186144 6.576443 25 C 7.105453 5.327753 6.582123 4.035825 2.089622 26 C 4.709789 8.687755 12.422321 6.556188 7.718358 27 C 4.970126 8.011279 11.059078 4.883567 6.617748 28 C 6.082374 9.956508 13.524232 7.469585 8.721541 29 C 6.287469 9.370235 12.278947 6.048481 7.761009 30 C 6.764313 10.267110 13.463097 7.255032 8.744166 31 C 8.194886 11.660141 14.726880 8.480749 9.978705 32 H 2.772960 2.341063 6.045176 3.301371 4.109909 33 H 3.318789 3.870900 7.431221 2.584772 2.073611 34 H 3.408569 2.281843 6.347054 3.351358 2.059489 35 H 4.370562 4.965077 6.959018 2.509502 5.183330 36 H 4.781768 3.951873 5.468814 3.085945 5.178906 37 H 3.809013 4.631939 7.075534 3.833855 5.939644 38 H 5.231696 4.594314 6.399438 0.975981 2.460422 39 H 6.470621 4.486010 4.493740 2.329024 3.873592 40 H 6.910540 2.573423 2.606447 5.833408 5.183473 41 H 8.348635 5.187932 2.590096 4.760245 5.460944 42 H 5.864619 3.388145 6.100428 4.883934 2.130338 43 H 2.453821 6.789158 11.090158 6.193764 6.699913 44 H 8.045473 6.330057 7.073720 4.634138 3.130759 45 H 4.441693 8.666971 12.657844 7.060137 7.985104 46 H 4.893058 7.386611 10.135369 3.942158 5.942352 47 H 6.784519 10.817284 14.517730 8.512122 9.637943 48 H 7.108817 9.843599 12.398715 6.192885 8.047601 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933866 2.250279 0.000000 9 N 7.605813 10.630825 12.598839 0.000000 10 C 3.215018 2.983347 4.495781 10.344982 0.000000 11 C 2.490623 4.463425 5.935308 10.035323 1.559847 12 C 3.543485 2.433345 3.607524 10.356065 1.545744 13 C 4.661414 3.415436 4.392576 11.794265 1.534859 14 C 3.023477 5.387408 7.021130 10.088713 2.551157 15 C 1.293053 4.906074 6.489269 8.861455 2.556738 16 C 5.502456 4.282538 4.641597 12.885332 2.569405 17 C 5.495089 3.710605 4.731069 12.199177 2.548880 18 C 1.379797 5.995178 7.735631 6.861011 4.432524 19 C 6.832976 5.202658 5.187315 14.186497 3.859096 20 C 6.827684 4.728611 5.264712 13.556318 3.840253 21 C 6.021359 2.196512 1.319623 12.187695 3.601373 22 C 2.309339 6.495580 7.940838 7.767783 4.814543 23 C 7.381510 5.363393 5.456882 14.468207 4.325069 24 C 2.456619 6.692310 8.566953 5.386746 5.534376 25 C 6.387550 1.319986 1.353158 11.659596 4.129272 26 C 3.740782 7.885797 9.651138 4.826643 6.826375 27 C 2.828666 6.456284 8.513051 4.829997 5.574946 28 C 4.874030 8.728303 10.560922 3.505542 7.917662 29 C 4.211913 7.456933 9.528444 3.508448 6.863805 30 C 5.066706 8.540234 10.508274 2.591493 7.937997 31 C 6.466826 9.667214 11.640376 1.157089 9.257731 32 H 3.324382 4.975824 6.088878 10.928997 2.141265 33 H 2.921913 2.735598 4.161718 9.370498 2.157148 34 H 4.010952 3.305702 3.916772 11.028491 2.189814 35 H 2.789731 5.287385 7.162957 9.298812 2.822641 36 H 4.059117 5.511314 6.980782 11.047448 2.769217 37 H 3.259910 6.392852 7.979885 10.142281 3.499807 38 H 3.770628 1.950291 4.081796 9.653529 1.941777 39 H 5.273534 3.574493 4.984743 11.504360 2.711061 40 H 7.560414 6.030750 5.727848 15.020431 4.719813 41 H 7.576275 5.313152 5.863292 13.978909 4.712511 42 H 6.363949 3.225818 2.147384 12.788605 4.007210 43 H 3.351265 7.356603 8.685053 7.736106 5.834638 44 H 7.100949 2.100451 2.148386 11.829718 4.965675 45 H 4.100870 8.318243 9.928602 5.628260 7.126451 46 H 2.444736 5.690003 7.832376 5.650218 4.780726 47 H 5.840294 9.688307 11.446268 3.484484 8.901474 48 H 4.840817 7.570450 9.703719 3.489456 7.181981 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524822 2.530058 0.000000 14 C 1.531629 3.902240 3.082160 0.000000 15 C 1.507609 2.899902 3.873274 2.486674 0.000000 16 C 3.157090 3.091452 1.391306 3.844189 4.480143 17 C 3.563015 3.644044 1.393744 3.627394 4.918468 18 C 3.675400 4.422637 5.905072 4.278554 2.219603 19 C 4.432175 4.393481 2.446658 4.862189 5.814059 20 C 4.733292 4.804576 2.435015 4.684626 6.165407 21 C 4.900757 2.535537 3.615890 6.121876 5.427476 22 C 3.916006 4.576072 6.192789 4.752212 2.437116 23 C 5.060807 5.081188 2.790245 5.191191 6.517453 24 C 4.939408 5.530809 7.036634 5.330401 3.584172 25 C 5.646419 3.479897 4.221158 6.572851 6.157392 26 C 6.166612 6.682091 8.333410 6.593455 4.727563 27 C 5.211157 5.747928 7.034568 5.380223 4.114443 28 C 7.354624 7.797374 9.430515 7.667566 5.972632 29 C 6.571053 7.010637 8.300533 6.648664 5.498390 30 C 7.532646 7.944739 9.420314 7.695669 6.299093 31 C 8.911414 9.267274 10.721586 9.006362 7.714853 32 H 1.093124 2.826292 2.624756 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141514 2.579863 34 H 2.758332 1.088596 2.834560 4.233021 3.100841 35 H 2.162071 4.168418 3.552920 1.089489 2.739092 36 H 2.173475 4.245182 2.716274 1.091656 3.442573 37 H 2.164986 4.701468 4.021580 1.092157 2.716923 38 H 3.223481 2.416013 2.742493 3.769924 3.755736 39 H 3.750597 3.880414 2.126387 3.626163 4.949021 40 H 5.142541 5.073629 3.421957 5.642325 6.450197 41 H 5.617362 5.715870 3.420722 5.387363 7.026754 42 H 5.086876 2.874598 3.923962 6.397649 5.602771 43 H 4.950645 5.457036 7.195037 5.791827 3.496425 44 H 6.496964 4.463365 5.019279 7.290407 7.000789 45 H 6.353414 6.877738 8.607180 6.892721 4.857002 46 H 4.553375 5.128194 6.179819 4.627196 3.701626 47 H 8.295340 8.709876 10.418292 8.638875 6.870420 48 H 7.031984 7.427521 8.542428 6.982312 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627031 6.821508 0.000000 19 C 1.381618 2.780970 7.984100 0.000000 20 C 2.749505 1.389334 8.151900 2.420552 0.000000 21 C 3.729292 4.310773 6.798884 4.487927 4.987947 22 C 6.646714 7.297454 1.365057 7.992981 8.555851 23 C 2.360680 2.383025 8.638076 1.384177 1.383112 24 C 7.898372 7.798464 1.474481 9.249589 9.165303 25 C 4.861965 4.345262 7.250917 5.529790 5.066679 26 C 9.112484 9.156477 2.509590 10.475905 10.518598 27 C 8.083738 7.567624 2.480819 9.389361 8.941243 28 C 10.302029 10.145715 3.778048 11.659432 11.522387 29 C 9.400990 8.732638 3.759062 10.690201 10.097029 30 C 10.435960 9.960613 4.269542 11.761418 11.335888 31 C 11.783970 11.180477 5.703928 13.095588 12.546951 32 H 2.732623 3.834495 4.309850 3.952154 4.793990 33 H 4.128554 4.489984 3.600787 5.458339 5.742154 34 H 2.888374 4.132003 4.740922 4.163699 5.122256 35 H 4.573328 3.848956 4.086573 5.597073 5.005703 36 H 3.398178 2.998786 5.344249 4.179500 3.846826 37 H 4.559783 4.625176 4.298079 5.519348 5.571661 38 H 4.022778 2.918542 4.926456 5.081364 4.236787 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863214 8.629102 1.082296 3.405802 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660714 4.801583 7.060764 4.346249 5.358890 43 H 7.565816 8.337009 2.207955 8.900181 9.581543 44 H 5.748238 4.895792 7.966424 6.310752 5.522884 45 H 9.241561 9.551480 2.739010 10.604807 10.885629 46 H 7.313463 6.601683 2.664370 8.576645 7.966108 47 H 11.237182 11.178204 4.653450 12.602205 12.552805 48 H 9.734377 8.808976 4.626269 10.970973 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868506 0.000000 23 C 5.043280 8.835304 0.000000 24 C 7.775690 2.538228 9.791869 0.000000 25 C 2.087989 7.680926 5.595096 7.925377 0.000000 26 C 8.844691 3.029943 11.092070 1.398755 9.069851 27 C 7.889300 3.766730 9.742783 1.398227 7.678756 28 C 9.864781 4.410949 12.192863 2.419302 9.875366 29 C 9.015312 4.948617 10.974845 2.418631 8.610455 30 C 9.945713 5.212615 12.144154 2.795255 9.669870 31 C 11.167860 6.623557 13.418103 4.229659 10.739288 32 H 4.940907 4.218813 4.815528 5.690456 6.035511 33 H 3.203851 3.832666 6.120530 4.605648 3.871769 34 H 2.648082 4.578752 5.108093 5.994969 4.136968 35 H 6.393201 4.854220 5.749659 4.886780 6.519108 36 H 6.153575 5.777891 4.341757 6.391552 6.577658 37 H 7.003242 4.628224 5.943322 5.360812 7.591878 38 H 3.702619 5.675460 5.133702 5.598705 3.171076 39 H 4.708085 7.286801 3.369637 7.427929 4.306934 40 H 4.986885 8.486829 2.159290 9.959139 6.266791 41 H 5.781202 9.433182 2.138943 9.846515 5.544524 42 H 1.080659 6.923273 5.139218 8.155152 3.146952 43 H 7.607707 1.079181 9.805861 2.942460 8.489467 44 H 3.132014 8.509049 6.182863 8.500613 1.080530 45 H 9.029431 2.734903 11.337360 2.159062 9.482252 46 H 7.255504 4.024914 8.833437 2.140990 6.933534 47 H 10.735275 5.073700 13.185210 3.402323 10.807107 48 H 9.313829 5.888655 11.124710 3.401640 8.674897 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133863 8.073759 7.511001 8.384839 33 H 5.709570 4.866180 6.793966 6.100012 6.965741 34 H 7.037273 6.422703 8.245270 7.725937 8.553227 35 H 6.208889 4.685939 7.148650 5.868572 7.006712 36 H 7.673299 6.362434 8.730107 7.598697 8.701638 37 H 6.500651 5.568137 7.600448 6.816518 7.742308 38 H 6.934343 5.214815 7.774850 6.282942 7.495160 39 H 8.815323 7.018250 9.696775 8.090652 9.378228 40 H 11.126213 10.208087 12.358855 11.536332 12.551062 41 H 11.224210 9.494969 12.156472 10.573944 11.864469 42 H 9.154327 8.433655 10.255856 9.616281 10.469811 43 H 2.921020 4.307788 4.254799 5.307929 5.290335 44 H 9.644596 8.103622 10.338532 8.912588 10.006134 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282782 3.277202 0.000000 34 H 9.915891 2.613032 1.778631 0.000000 35 H 8.253163 3.057151 4.231632 4.726590 0.000000 36 H 9.984711 2.502766 4.713981 4.540440 1.774279 37 H 9.057400 2.480724 4.851982 4.875152 1.772862 38 H 8.660189 4.038193 2.586019 3.467528 3.459957 39 H 10.528896 4.291902 4.529121 4.591814 3.529985 40 H 13.912173 4.480259 6.133124 4.639558 6.470629 41 H 13.013085 5.771317 6.598838 6.124986 5.566016 42 H 11.739116 4.899314 3.588784 2.548364 6.825072 43 H 6.630675 5.153876 4.677164 5.364111 5.908644 44 H 10.977122 6.968155 4.766735 5.188992 7.119655 45 H 4.581281 6.841835 5.931407 7.069498 6.667541 46 H 4.598914 5.560676 4.360292 5.905468 3.838030 47 H 2.670947 8.953424 7.691457 9.091738 8.164393 48 H 2.672875 8.037521 6.577241 8.241514 6.090464 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971647 4.804893 0.000000 39 H 3.128721 4.680017 2.435978 0.000000 40 H 4.990784 6.172170 6.056502 4.945695 0.000000 41 H 4.505580 6.271626 4.790554 2.501494 4.290933 42 H 6.420778 7.176772 4.530109 5.371903 4.624043 43 H 6.813189 5.588186 6.670853 8.347797 9.325445 44 H 7.261061 8.340704 3.696196 4.694890 7.081805 45 H 7.979243 6.701768 7.471907 9.321980 11.165787 46 H 5.535858 4.965198 4.288149 5.996067 9.448533 47 H 9.713311 8.508999 8.810371 10.755598 13.263516 48 H 7.846743 7.236239 6.354762 8.060403 11.875649 41 42 43 44 45 41 H 0.000000 42 H 6.240376 0.000000 43 H 10.477869 7.589922 0.000000 44 H 5.812867 4.161988 9.319732 0.000000 45 H 11.661204 9.215367 2.264149 10.139383 0.000000 46 H 8.474611 7.866885 4.773343 7.333123 4.286455 47 H 13.207972 11.078407 4.708014 11.277610 2.455117 48 H 10.516630 10.007024 6.327847 8.855500 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481680 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2987548933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3693 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3470 2665. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 -0.000000885 -0.000000585 2 9 0.000000135 -0.000000877 -0.000000161 3 9 0.000000222 0.000000244 0.000000010 4 8 -0.000000165 0.000000528 0.000000485 5 7 0.000000377 -0.000000305 0.000000963 6 7 -0.000000035 0.000000027 -0.000000434 7 7 -0.000000675 -0.000000269 0.000001038 8 7 -0.000000235 -0.000000753 0.000001532 9 7 -0.000000115 0.000001047 0.000000069 10 6 0.000000006 0.000000069 -0.000000268 11 6 0.000000165 -0.000000214 -0.000000702 12 6 -0.000000099 -0.000000335 0.000000554 13 6 0.000000091 0.000000075 0.000000194 14 6 0.000000055 0.000000393 -0.000000836 15 6 0.000000025 -0.000000423 -0.000000649 16 6 -0.000000073 -0.000000397 -0.000000332 17 6 -0.000000032 0.000000496 0.000000146 18 6 0.000000195 -0.000000349 -0.000000463 19 6 0.000000238 -0.000000300 -0.000000095 20 6 -0.000000005 0.000000559 0.000000093 21 6 -0.000000254 -0.000000507 0.000001360 22 6 0.000000137 -0.000000786 -0.000000623 23 6 -0.000000413 0.000000068 -0.000000180 24 6 0.000000090 -0.000000035 -0.000000359 25 6 0.000000223 0.000000488 0.000001616 26 6 -0.000000074 -0.000000294 -0.000000473 27 6 -0.000000044 0.000000480 0.000000036 28 6 0.000000134 0.000000097 -0.000000461 29 6 -0.000000099 0.000000791 -0.000000100 30 6 -0.000000061 0.000000499 -0.000000032 31 6 0.000000031 0.000000810 -0.000000105 32 1 0.000000035 -0.000000481 -0.000000682 33 1 0.000000026 -0.000000484 0.000000391 34 1 0.000000159 -0.000000789 0.000000259 35 1 0.000000023 0.000000645 -0.000000763 36 1 0.000000039 0.000000425 -0.000000954 37 1 0.000000171 0.000000199 -0.000001320 38 1 -0.000000188 0.000000361 0.000000556 39 1 -0.000000126 0.000000866 0.000000134 40 1 0.000000063 -0.000000652 -0.000000298 41 1 -0.000000123 0.000000947 0.000000150 42 1 0.000000066 -0.000001185 0.000001102 43 1 0.000000186 -0.000001091 -0.000000637 44 1 -0.000000270 0.000000315 0.000001869 45 1 0.000000112 -0.000000676 -0.000000602 46 1 -0.000000156 0.000000650 -0.000000106 47 1 0.000000062 -0.000000152 -0.000000462 48 1 -0.000000084 0.000001159 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000075 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 119 177 DE= 2.32D-11 DEPred=-5.75D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00231 0.00315 0.00327 0.00493 0.00675 Eigenvalues --- 0.00958 0.01089 0.01235 0.01585 0.01790 Eigenvalues --- 0.01863 0.02006 0.02051 0.02113 0.02130 Eigenvalues --- 0.02174 0.02198 0.02205 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02473 0.02542 Eigenvalues --- 0.02712 0.02972 0.03271 0.03987 0.04978 Eigenvalues --- 0.05193 0.05298 0.05495 0.05608 0.05690 Eigenvalues --- 0.05860 0.06191 0.06621 0.06827 0.07689 Eigenvalues --- 0.08313 0.08555 0.09014 0.09462 0.12732 Eigenvalues --- 0.14246 0.15493 0.15704 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16024 0.16029 0.16038 Eigenvalues --- 0.16063 0.16142 0.16242 0.16963 0.17726 Eigenvalues --- 0.18220 0.19817 0.21960 0.22090 0.22260 Eigenvalues --- 0.22893 0.23178 0.23426 0.24148 0.24272 Eigenvalues --- 0.24509 0.24905 0.24946 0.25135 0.25447 Eigenvalues --- 0.25758 0.26025 0.26484 0.27501 0.27792 Eigenvalues --- 0.28961 0.29427 0.29822 0.30840 0.32252 Eigenvalues --- 0.32827 0.33044 0.34503 0.34649 0.34722 Eigenvalues --- 0.34792 0.34965 0.35123 0.35269 0.35479 Eigenvalues --- 0.35543 0.35597 0.35635 0.35671 0.35731 Eigenvalues --- 0.35882 0.35941 0.36058 0.36126 0.36602 Eigenvalues --- 0.38342 0.41186 0.42832 0.42989 0.43112 Eigenvalues --- 0.43652 0.44715 0.45842 0.46538 0.46939 Eigenvalues --- 0.47363 0.47400 0.47977 0.48173 0.48937 Eigenvalues --- 0.49713 0.50060 0.51525 0.52395 0.52894 Eigenvalues --- 0.53913 0.55154 0.56760 0.59728 0.63830 Eigenvalues --- 0.66275 0.71178 1.30867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.89984582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69888 0.30112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 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0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000014 0.000004 NO Predicted change in Energy=-1.379577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759735 2.566665 2 9 0 -3.543450 -1.055028 1.754643 3 9 0 -7.013403 -1.082252 -1.381424 4 8 0 -0.862328 0.244494 -1.287201 5 7 0 -2.099035 2.037830 0.691500 6 7 0 1.536903 -1.035410 0.247050 7 7 0 -1.809546 2.731382 -0.433492 8 7 0 -3.459871 3.749806 0.707996 9 7 0 8.612178 1.017405 -1.643675 10 6 0 -1.548992 -0.227371 -0.153778 11 6 0 -0.892896 -1.582421 0.254267 12 6 0 -1.400894 0.801085 0.990631 13 6 0 -3.031318 -0.457725 -0.478490 14 6 0 -0.803446 -2.536933 -0.940217 15 6 0 0.470513 -1.411102 0.874468 16 6 0 -3.957857 -0.859289 0.478591 17 6 0 -3.517289 -0.278513 -1.772414 18 6 0 2.641100 -0.991997 1.073309 19 6 0 -5.295856 -1.076209 0.211061 20 6 0 -4.853212 -0.484067 -2.093826 21 6 0 -3.086842 2.660094 1.352032 22 6 0 2.395869 -1.350540 2.367407 23 6 0 -5.720537 -0.879298 -1.091559 24 6 0 3.935185 -0.570503 0.506051 25 6 0 -2.652987 3.745246 -0.378261 26 6 0 5.119435 -0.637600 1.247379 27 6 0 3.985967 -0.089416 -0.805824 28 6 0 6.322551 -0.229830 0.699578 29 6 0 5.185200 0.319985 -1.363247 30 6 0 6.361204 0.252929 -0.611914 31 6 0 7.606805 0.675999 -1.183760 32 1 0 -1.543579 -2.021500 1.015019 33 1 0 -0.341158 1.025305 1.121064 34 1 0 -1.805802 0.414214 1.924131 35 1 0 -0.140023 -2.123269 -1.698990 36 1 0 -1.788608 -2.697620 -1.382200 37 1 0 -0.408841 -3.503368 -0.619127 38 1 0 -1.035533 1.201931 -1.363718 39 1 0 -2.814118 0.022712 -2.538473 40 1 0 -5.978579 -1.386730 0.991337 41 1 0 -5.223739 -0.343225 -3.101756 42 1 0 -3.491621 2.291161 2.283625 43 1 0 3.081605 -1.391251 3.199718 44 1 0 -2.680972 4.504541 -1.146527 45 1 0 5.108591 -1.019291 2.261970 46 1 0 3.068374 -0.041384 -1.378759 47 1 0 7.236031 -0.286014 1.280183 48 1 0 5.216757 0.693589 -2.380263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629859 4.257932 6.293238 0.000000 5 N 5.098621 3.575245 6.179234 2.942915 0.000000 6 N 2.557510 5.299360 8.704128 3.122241 4.781462 7 N 5.972398 4.704387 6.520927 2.794754 1.352932 8 N 7.172570 4.918219 6.351539 4.797421 2.187009 9 N 9.349651 12.790733 15.768199 9.512662 11.010194 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355018 2.390539 3.840854 12 C 3.691024 2.935884 6.377606 2.405902 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909404 4.118972 6.393303 2.803605 5.026878 15 C 1.748576 4.124730 7.823438 3.031547 4.304786 16 C 5.218960 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611619 3.608557 2.749142 3.667119 18 C 2.536731 6.222287 9.962093 4.401696 5.638662 19 C 6.514872 2.335384 2.342224 4.862634 4.488622 20 C 7.391058 4.105141 2.351971 4.136254 4.658701 21 C 5.970959 3.764667 6.074110 4.212972 1.341372 22 C 1.717605 5.978154 10.132132 5.149383 5.873148 23 C 7.476091 3.587680 1.340416 4.990328 4.980382 24 C 3.983940 7.597614 11.121872 5.186146 6.576443 25 C 7.105453 5.327742 6.582119 4.035826 2.089622 26 C 4.709789 8.687758 12.422321 6.556194 7.718369 27 C 4.970125 8.011275 11.059076 4.883563 6.617733 28 C 6.082374 9.956510 13.524232 7.469589 8.721551 29 C 6.287468 9.370231 12.278946 6.048478 7.760995 30 C 6.764312 10.267109 13.463096 7.255033 8.744164 31 C 8.194885 11.660140 14.726880 8.480750 9.978702 32 H 2.772962 2.341068 6.045171 3.301370 4.109909 33 H 3.318792 3.870902 7.431224 2.584768 2.073611 34 H 3.408561 2.281846 6.347063 3.351358 2.059489 35 H 4.370563 4.965082 6.959016 2.509501 5.183330 36 H 4.781769 3.951881 5.468811 3.085944 5.178907 37 H 3.809014 4.631946 7.075531 3.833855 5.939644 38 H 5.231700 4.594310 6.399432 0.975981 2.460423 39 H 6.470619 4.486010 4.493740 2.329024 3.873598 40 H 6.910539 2.573424 2.606446 5.833408 5.183471 41 H 8.348632 5.187932 2.590097 4.760244 5.460951 42 H 5.864607 3.388139 6.100446 4.883935 2.130337 43 H 2.453821 6.789157 11.090155 6.193764 6.699909 44 H 8.045476 6.330044 7.073711 4.634140 3.130760 45 H 4.441693 8.666976 12.657844 7.060145 7.985126 46 H 4.893057 7.386603 10.135366 3.942148 5.942324 47 H 6.784520 10.817288 14.517731 8.512128 9.637959 48 H 7.108816 9.843593 12.398713 6.192878 8.047578 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933867 2.250279 0.000000 9 N 7.605814 10.630832 12.598838 0.000000 10 C 3.215018 2.983344 4.495781 10.344981 0.000000 11 C 2.490622 4.463424 5.935307 10.035323 1.559847 12 C 3.543483 2.433345 3.607524 10.356059 1.545744 13 C 4.661413 3.415428 4.392576 11.794264 1.534859 14 C 3.023476 5.387406 7.021131 10.088714 2.551157 15 C 1.293053 4.906078 6.489268 8.861455 2.556738 16 C 5.502456 4.282528 4.641592 12.885332 2.569405 17 C 5.495087 3.710601 4.731076 12.199178 2.548880 18 C 1.379797 5.995186 7.735631 6.861010 4.432524 19 C 6.832976 5.202649 5.187312 14.186496 3.859096 20 C 6.827682 4.728606 5.264721 13.556319 3.840253 21 C 6.021358 2.196512 1.319623 12.187689 3.601375 22 C 2.309339 6.495586 7.940835 7.767782 4.814542 23 C 7.381509 5.363385 5.456886 14.468207 4.325069 24 C 2.456619 6.692318 8.566954 5.386746 5.534376 25 C 6.387555 1.319986 1.353158 11.659602 4.129271 26 C 3.740781 7.885819 9.651153 4.826643 6.826379 27 C 2.828668 6.456276 8.513035 4.829998 5.574941 28 C 4.874029 8.728323 10.560935 3.505542 7.917664 29 C 4.211914 7.456927 9.528430 3.508449 6.863800 30 C 5.066706 8.540241 10.508274 2.591493 7.937996 31 C 6.466826 9.667221 11.640375 1.157089 9.257730 32 H 3.324383 4.975822 6.088876 10.928998 2.141265 33 H 2.921910 2.735600 4.161718 9.370490 2.157147 34 H 4.010946 3.305702 3.916772 11.028481 2.189815 35 H 2.789730 5.287383 7.162959 9.298813 2.822641 36 H 4.059116 5.511310 6.980784 11.047449 2.769218 37 H 3.259908 6.392850 7.979885 10.142281 3.499807 38 H 3.770635 1.950291 4.081799 9.653536 1.941777 39 H 5.273533 3.574492 4.984755 11.504361 2.711061 40 H 7.560414 6.030739 5.727842 15.020431 4.719814 41 H 7.576272 5.313149 5.863305 13.978910 4.712511 42 H 6.363943 3.225817 2.147385 12.788592 4.007212 43 H 3.351265 7.356608 8.685048 7.736104 5.834637 44 H 7.100956 2.100451 2.148387 11.829730 4.965674 45 H 4.100868 8.318274 9.928628 5.628260 7.126457 46 H 2.444738 5.689980 7.832347 5.650219 4.780716 47 H 5.840293 9.688335 11.446290 3.484484 8.901479 48 H 4.840819 7.570432 9.703694 3.489456 7.181974 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902240 3.082160 0.000000 15 C 1.507609 2.899901 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844192 4.480143 17 C 3.563011 3.644046 1.393744 3.627390 4.918466 18 C 3.675400 4.422634 5.905071 4.278553 2.219603 19 C 4.432174 4.393483 2.446658 4.862191 5.814058 20 C 4.733289 4.804580 2.435015 4.684621 6.165404 21 C 4.900757 2.535537 3.615894 6.121878 5.427474 22 C 3.916007 4.576069 6.192787 4.752212 2.437116 23 C 5.060805 5.081192 2.790246 5.191189 6.517451 24 C 4.939407 5.530806 7.036634 5.330400 3.584172 25 C 5.646419 3.479898 4.221154 6.572851 6.157394 26 C 6.166610 6.682097 8.333412 6.593448 4.727562 27 C 5.211158 5.747913 7.034564 5.380230 4.114444 28 C 7.354623 7.797377 9.430517 7.667560 5.972632 29 C 6.571054 7.010623 8.300530 6.648670 5.498391 30 C 7.532646 7.944733 9.420314 7.695669 6.299093 31 C 8.911414 9.267268 10.721586 9.006363 7.714853 32 H 1.093124 2.826294 2.624753 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141512 2.579864 34 H 2.758332 1.088596 2.834565 4.233022 3.100836 35 H 2.162071 4.168417 3.552920 1.089489 2.739092 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701468 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742488 3.769923 3.755741 39 H 3.750593 3.880417 2.126387 3.626156 4.949019 40 H 5.142541 5.073631 3.421957 5.642328 6.450197 41 H 5.617357 5.715874 3.420722 5.387355 7.026751 42 H 5.086875 2.874596 3.923969 6.397650 5.602765 43 H 4.950645 5.457032 7.195035 5.791828 3.496425 44 H 6.496964 4.463365 5.019272 7.290406 7.000793 45 H 6.353411 6.877751 8.607183 6.892708 4.857000 46 H 4.553376 5.128169 6.179812 4.627211 3.701627 47 H 8.295338 8.709885 10.418296 8.638866 6.870420 48 H 7.031986 7.427501 8.542424 6.982323 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627031 6.821507 0.000000 19 C 1.381618 2.780970 7.984099 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729292 4.310784 6.798880 4.487930 4.987960 22 C 6.646713 7.297452 1.365057 7.992979 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898371 7.798463 1.474481 9.249588 9.165302 25 C 4.861957 4.345264 7.250923 5.529782 5.066680 26 C 9.112486 9.156478 2.509589 10.475906 10.518598 27 C 8.083734 7.567622 2.480818 9.389358 8.941240 28 C 10.302031 10.145716 3.778048 11.659433 11.522387 29 C 9.400986 8.732636 3.759062 10.690198 10.097027 30 C 10.435960 9.960613 4.269542 11.761418 11.335888 31 C 11.783969 11.180477 5.703928 13.095588 12.546952 32 H 2.732623 3.834490 4.309851 3.952152 4.793984 33 H 4.128556 4.489985 3.600785 5.458342 5.742155 34 H 2.888380 4.132009 4.740914 4.163706 5.122264 35 H 4.573331 3.848953 4.086572 5.597074 5.005699 36 H 3.398183 2.998780 5.344248 4.179503 3.846820 37 H 4.559786 4.625171 4.298077 5.519350 5.571655 38 H 4.022773 2.918537 4.926464 5.081358 4.236782 39 H 3.344957 1.082604 6.620726 3.863494 2.147659 40 H 2.150446 3.863213 8.629102 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660718 4.801597 7.060755 4.346259 5.358908 43 H 7.565814 8.337007 2.207954 8.900179 9.581540 44 H 5.748227 4.895790 7.966433 6.310740 5.522881 45 H 9.241565 9.551482 2.739009 10.604809 10.885630 46 H 7.313456 6.601678 2.664370 8.576639 7.966104 47 H 11.237185 11.178206 4.653450 12.602207 12.552807 48 H 9.734372 8.808973 4.626269 10.970969 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868500 0.000000 23 C 5.043290 8.835302 0.000000 24 C 7.775687 2.538228 9.791868 0.000000 25 C 2.087989 7.680929 5.595092 7.925384 0.000000 26 C 8.844700 3.029943 11.092071 1.398755 9.069872 27 C 7.889282 3.766728 9.742780 1.398227 7.678746 28 C 9.864787 4.410949 12.192864 2.419302 9.875386 29 C 9.015294 4.948616 10.974843 2.418631 8.610446 30 C 9.945708 5.212614 12.144153 2.795255 9.669876 31 C 11.167854 6.623556 13.418103 4.229659 10.739294 32 H 4.940906 4.218814 4.815524 5.690457 6.035509 33 H 3.203851 3.832666 6.120533 4.605644 3.871771 34 H 2.648081 4.578743 5.108102 5.994961 4.136968 35 H 6.393202 4.854220 5.749658 4.886779 6.519109 36 H 6.153579 5.777891 4.341755 6.391551 6.577657 37 H 7.003243 4.628224 5.943320 5.360810 7.591878 38 H 3.702621 5.675466 5.133697 5.598714 3.171078 39 H 4.708098 7.286800 3.369636 7.427929 4.306940 40 H 4.986885 8.486828 2.159289 9.959139 6.266781 41 H 5.781218 9.433179 2.138943 9.846513 5.544528 42 H 1.080659 6.923261 5.139235 8.155142 3.146952 43 H 7.607699 1.079181 9.805858 2.942460 8.489469 44 H 3.132014 8.509055 6.182855 8.500624 1.080530 45 H 9.029451 2.734904 11.337361 2.159061 9.482285 46 H 7.255473 4.024912 8.833433 2.140989 6.933508 47 H 10.735289 5.073701 13.185211 3.402323 10.807135 48 H 9.313802 5.888653 11.124707 3.401640 8.674877 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133864 8.073758 7.511003 8.384839 33 H 5.709578 4.866160 6.793970 6.099993 6.965733 34 H 7.037273 6.422685 8.245268 7.725920 8.553217 35 H 6.208881 4.685947 7.148644 5.868579 7.006712 36 H 7.673293 6.362440 8.730102 7.598703 8.701639 37 H 6.500639 5.568147 7.600439 6.816526 7.742308 38 H 6.934358 5.214814 7.774865 6.282941 7.495167 39 H 8.815325 7.018248 9.696776 8.090650 9.378229 40 H 11.126215 10.208084 12.358856 11.536329 12.551061 41 H 11.224209 9.494967 12.156472 10.573943 11.864469 42 H 9.154328 8.433633 10.255855 9.616259 10.469799 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644622 8.103615 10.338558 8.912583 10.006146 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282774 3.277206 0.000000 34 H 9.915881 2.613034 1.778631 0.000000 35 H 8.253164 3.057151 4.231628 4.726589 0.000000 36 H 9.984712 2.502766 4.713980 4.540444 1.774279 37 H 9.057400 2.480725 4.851981 4.875152 1.772862 38 H 8.660196 4.038193 2.586019 3.467529 3.459956 39 H 10.528897 4.291897 4.529121 4.591819 3.529979 40 H 13.912173 4.480259 6.133127 4.639565 6.470632 41 H 13.013085 5.771310 6.598839 6.124993 5.566010 42 H 11.739104 4.899313 3.588782 2.548362 6.825073 43 H 6.630673 5.153877 4.677163 5.364101 5.908645 44 H 10.977134 6.968152 4.766737 5.188992 7.119655 45 H 4.581281 6.841832 5.931425 7.069505 6.667528 46 H 4.598915 5.560678 4.360259 5.905442 3.838048 47 H 2.670947 8.953423 7.691468 9.091740 8.164384 48 H 2.672875 8.037523 6.577214 8.241492 6.090477 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971644 4.804892 0.000000 39 H 3.128713 4.680009 2.435974 0.000000 40 H 4.990788 6.172174 6.056497 4.945695 0.000000 41 H 4.505572 6.271618 4.790548 2.501493 4.290932 42 H 6.420784 7.176773 4.530111 5.371917 4.624051 43 H 6.813189 5.588187 6.670859 8.347795 9.325444 44 H 7.261059 8.340703 3.696197 4.694893 7.081790 45 H 7.979230 6.701747 7.471927 9.321982 11.165789 46 H 5.535872 4.965219 4.288136 5.996062 9.448528 47 H 9.713302 8.508985 8.810390 10.755601 13.263518 48 H 7.846754 7.236255 6.354754 8.060401 11.875645 41 42 43 44 45 41 H 0.000000 42 H 6.240397 0.000000 43 H 10.477866 7.589907 0.000000 44 H 5.812866 4.161989 9.319737 0.000000 45 H 11.661204 9.215379 2.264154 10.139421 0.000000 46 H 8.474607 7.866852 4.773339 7.333099 4.286455 47 H 13.207973 11.078414 4.708016 11.277645 2.455118 48 H 10.516629 10.006994 6.327844 8.855483 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989197072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3394 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000929 -0.000000651 2 9 0.000000142 -0.000000859 -0.000000203 3 9 0.000000013 0.000000215 -0.000000059 4 8 -0.000000069 0.000000491 0.000000251 5 7 0.000000161 -0.000000362 0.000000844 6 7 0.000000091 0.000000004 -0.000000400 7 7 -0.000000343 0.000000031 0.000001135 8 7 -0.000000127 -0.000000462 0.000001572 9 7 -0.000000085 0.000001055 0.000000043 10 6 -0.000000051 0.000000003 -0.000000008 11 6 0.000000107 -0.000000122 -0.000000614 12 6 -0.000000026 -0.000000457 0.000000413 13 6 0.000000000 0.000000040 0.000000064 14 6 0.000000060 0.000000337 -0.000000881 15 6 0.000000016 -0.000000397 -0.000000560 16 6 0.000000085 -0.000000364 -0.000000208 17 6 -0.000000054 0.000000513 0.000000104 18 6 0.000000227 -0.000000277 -0.000000419 19 6 0.000000043 -0.000000328 -0.000000177 20 6 -0.000000053 0.000000576 0.000000066 21 6 -0.000000189 -0.000000601 0.000001266 22 6 0.000000173 -0.000000808 -0.000000685 23 6 -0.000000077 0.000000118 -0.000000032 24 6 0.000000032 -0.000000034 -0.000000368 25 6 -0.000000060 0.000000027 0.000001635 26 6 -0.000000033 -0.000000261 -0.000000501 27 6 -0.000000051 0.000000457 -0.000000019 28 6 0.000000042 0.000000046 -0.000000394 29 6 -0.000000066 0.000000765 -0.000000054 30 6 0.000000004 0.000000537 -0.000000122 31 6 -0.000000131 0.000000775 -0.000000035 32 1 0.000000093 -0.000000483 -0.000000662 33 1 0.000000014 -0.000000460 0.000000429 34 1 0.000000088 -0.000000823 0.000000278 35 1 0.000000026 0.000000653 -0.000000778 36 1 0.000000051 0.000000440 -0.000000940 37 1 0.000000149 0.000000204 -0.000001312 38 1 -0.000000135 0.000000462 0.000000561 39 1 -0.000000130 0.000000857 0.000000171 40 1 0.000000100 -0.000000664 -0.000000248 41 1 -0.000000127 0.000000957 0.000000140 42 1 -0.000000017 -0.000001109 0.000001148 43 1 0.000000187 -0.000001097 -0.000000657 44 1 -0.000000272 0.000000313 0.000001912 45 1 0.000000138 -0.000000640 -0.000000587 46 1 -0.000000083 0.000000655 -0.000000127 47 1 0.000000065 -0.000000143 -0.000000408 48 1 -0.000000119 0.000001150 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000031 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 119 178 DE= -7.82D-11 DEPred=-1.38D-11 R= 5.67D+00 Trust test= 5.67D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00254 0.00311 0.00327 0.00490 0.00672 Eigenvalues --- 0.00957 0.01084 0.01235 0.01585 0.01786 Eigenvalues --- 0.01863 0.02007 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02205 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02469 0.02542 Eigenvalues --- 0.02708 0.02973 0.03262 0.03986 0.04977 Eigenvalues --- 0.05194 0.05295 0.05495 0.05608 0.05690 Eigenvalues --- 0.05860 0.06191 0.06624 0.06832 0.07658 Eigenvalues --- 0.08283 0.08560 0.09024 0.09462 0.12732 Eigenvalues --- 0.14242 0.15493 0.15686 0.15987 0.16000 Eigenvalues --- 0.16003 0.16005 0.16024 0.16029 0.16038 Eigenvalues --- 0.16060 0.16141 0.16242 0.16966 0.17724 Eigenvalues --- 0.18221 0.19817 0.21961 0.22109 0.22263 Eigenvalues --- 0.22896 0.23173 0.23429 0.24144 0.24269 Eigenvalues --- 0.24510 0.24905 0.24947 0.25130 0.25444 Eigenvalues --- 0.25757 0.26025 0.26480 0.27493 0.27771 Eigenvalues --- 0.28956 0.29426 0.29818 0.30819 0.32244 Eigenvalues --- 0.32823 0.33045 0.34501 0.34648 0.34721 Eigenvalues --- 0.34792 0.34965 0.35123 0.35265 0.35482 Eigenvalues --- 0.35544 0.35596 0.35636 0.35672 0.35731 Eigenvalues --- 0.35883 0.35942 0.36047 0.36125 0.36606 Eigenvalues --- 0.38341 0.41211 0.42824 0.42989 0.43111 Eigenvalues --- 0.43652 0.44715 0.45846 0.46538 0.46933 Eigenvalues --- 0.47346 0.47381 0.47975 0.48173 0.48905 Eigenvalues --- 0.49714 0.50058 0.51522 0.52396 0.52879 Eigenvalues --- 0.53922 0.55144 0.56761 0.59733 0.63831 Eigenvalues --- 0.66270 0.71192 1.30898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.04091230D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54292886D-03 Skip linear search -- no minimum in search direction. 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 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90836 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89475 -0.00000 0.00000 -0.00000 -0.00000 1.89475 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 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-0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000004 0.000004 NO Predicted change in Energy=-9.414734D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759736 2.566663 2 9 0 -3.543448 -1.055027 1.754643 3 9 0 -7.013404 -1.082253 -1.381419 4 8 0 -0.862330 0.244495 -1.287204 5 7 0 -2.099034 2.037830 0.691499 6 7 0 1.536903 -1.035409 0.247048 7 7 0 -1.809551 2.731380 -0.433495 8 7 0 -3.459867 3.749808 0.708001 9 7 0 8.612180 1.017405 -1.643671 10 6 0 -1.548992 -0.227371 -0.153781 11 6 0 -0.892896 -1.582421 0.254264 12 6 0 -1.400893 0.801084 0.990629 13 6 0 -3.031319 -0.457725 -0.478491 14 6 0 -0.803446 -2.536932 -0.940221 15 6 0 0.470513 -1.411102 0.874465 16 6 0 -3.957856 -0.859289 0.478591 17 6 0 -3.517291 -0.278513 -1.772414 18 6 0 2.641100 -0.991997 1.073308 19 6 0 -5.295856 -1.076209 0.211063 20 6 0 -4.853214 -0.484068 -2.093824 21 6 0 -3.086837 2.660096 1.352036 22 6 0 2.395868 -1.350541 2.367406 23 6 0 -5.720538 -0.879298 -1.091556 24 6 0 3.935185 -0.570503 0.506051 25 6 0 -2.652990 3.745246 -0.378260 26 6 0 5.119433 -0.637595 1.247382 27 6 0 3.985969 -0.089420 -0.805825 28 6 0 6.322550 -0.229825 0.699582 29 6 0 5.185202 0.319980 -1.363247 30 6 0 6.361205 0.252929 -0.611912 31 6 0 7.606806 0.675999 -1.183756 32 1 0 -1.543579 -2.021501 1.015015 33 1 0 -0.341157 1.025305 1.121061 34 1 0 -1.805800 0.414214 1.924129 35 1 0 -0.140023 -2.123267 -1.698994 36 1 0 -1.788607 -2.697618 -1.382205 37 1 0 -0.408841 -3.503367 -0.619132 38 1 0 -1.035536 1.201931 -1.363721 39 1 0 -2.814122 0.022712 -2.538474 40 1 0 -5.978577 -1.386730 0.991341 41 1 0 -5.223743 -0.343226 -3.101754 42 1 0 -3.491611 2.291165 2.283632 43 1 0 3.081604 -1.391254 3.199717 44 1 0 -2.680978 4.504540 -1.146527 45 1 0 5.108588 -1.019282 2.261975 46 1 0 3.068377 -0.041392 -1.378763 47 1 0 7.236029 -0.286005 1.280190 48 1 0 5.216760 0.693580 -2.380264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629860 4.257932 6.293239 0.000000 5 N 5.098621 3.575244 6.179234 2.942916 0.000000 6 N 2.557510 5.299358 8.704129 3.122243 4.781462 7 N 5.972399 4.704384 6.520924 2.794753 1.352932 8 N 7.172569 4.918220 6.351544 4.797423 2.187009 9 N 9.349651 12.790731 15.768203 9.512665 11.010195 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691024 2.935884 6.377606 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909404 4.118974 6.393304 2.803604 5.026878 15 C 1.748576 4.124729 7.823437 3.031548 4.304786 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611619 3.608557 2.749143 3.667119 18 C 2.536731 6.222285 9.962093 4.401698 5.638661 19 C 6.514869 2.335384 2.342224 4.862635 4.488622 20 C 7.391057 4.105141 2.351971 4.136254 4.658702 21 C 5.970956 3.764668 6.074116 4.212974 1.341372 22 C 1.717605 5.978151 10.132131 5.149385 5.873148 23 C 7.476089 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597612 11.121873 5.186148 6.576443 25 C 7.105454 5.327740 6.582119 4.035827 2.089622 26 C 4.709789 8.687755 12.422321 6.556195 7.718366 27 C 4.970125 8.011274 11.059079 4.883567 6.617736 28 C 6.082373 9.956507 13.524233 7.469591 8.721548 29 C 6.287468 9.370231 12.278949 6.048481 7.760998 30 C 6.764312 10.267107 13.463099 7.255036 8.744164 31 C 8.194885 11.660138 14.726883 8.480753 9.978703 32 H 2.772961 2.341068 6.045169 3.301370 4.109909 33 H 3.318793 3.870901 7.431224 2.584767 2.073611 34 H 3.408559 2.281845 6.347063 3.351358 2.059488 35 H 4.370563 4.965083 6.959019 2.509501 5.183330 36 H 4.781769 3.951884 5.468813 3.085943 5.178907 37 H 3.809014 4.631948 7.075531 3.833854 5.939644 38 H 5.231703 4.594309 6.399431 0.975981 2.460423 39 H 6.470619 4.486010 4.493740 2.329025 3.873600 40 H 6.910535 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460952 42 H 5.864603 3.388143 6.100457 4.883938 2.130338 43 H 2.453820 6.789153 11.090152 6.193766 6.699909 44 H 8.045477 6.330041 7.073708 4.634140 3.130760 45 H 4.441693 8.666972 12.657843 7.060146 7.985120 46 H 4.893057 7.386604 10.135370 3.942153 5.942330 47 H 6.784519 10.817284 14.517731 8.512130 9.637955 48 H 7.108817 9.843594 12.398718 6.192883 8.047583 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933866 2.250279 0.000000 9 N 7.605814 10.630838 12.598838 0.000000 10 C 3.215018 2.983343 4.495783 10.344982 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559847 12 C 3.543482 2.433346 3.607524 10.356058 1.545744 13 C 4.661414 3.415425 4.392579 11.794266 1.534859 14 C 3.023476 5.387405 7.021133 10.088714 2.551157 15 C 1.293053 4.906079 6.489268 8.861456 2.556738 16 C 5.502455 4.282525 4.641594 12.885332 2.569405 17 C 5.495089 3.710598 4.731081 12.199182 2.548880 18 C 1.379797 5.995189 7.735630 6.861010 4.432525 19 C 6.832976 5.202645 5.187316 14.186497 3.859096 20 C 6.827684 4.728603 5.264727 13.556323 3.840253 21 C 6.021356 2.196512 1.319623 12.187686 3.601377 22 C 2.309339 6.495589 7.940833 7.767782 4.814542 23 C 7.381510 5.363382 5.456891 14.468211 4.325069 24 C 2.456619 6.692322 8.566953 5.386746 5.534377 25 C 6.387556 1.319986 1.353158 11.659606 4.129271 26 C 3.740781 7.885821 9.651147 4.826643 6.826378 27 C 2.828667 6.456283 8.513038 4.829998 5.574943 28 C 4.874030 8.728325 10.560930 3.505542 7.917664 29 C 4.211914 7.456934 9.528433 3.508449 6.863802 30 C 5.066707 8.540246 10.508273 2.591493 7.937997 31 C 6.466826 9.667226 11.640374 1.157089 9.257731 32 H 3.324383 4.975821 6.088877 10.928998 2.141265 33 H 2.921909 2.735602 4.161718 9.370488 2.157147 34 H 4.010944 3.305702 3.916771 11.028478 2.189815 35 H 2.789730 5.287382 7.162961 9.298813 2.822641 36 H 4.059116 5.511307 6.980786 11.047449 2.769217 37 H 3.259908 6.392849 7.979887 10.142281 3.499807 38 H 3.770638 1.950291 4.081800 9.653541 1.941776 39 H 5.273535 3.574490 4.984760 11.504367 2.711062 40 H 7.560413 6.030736 5.727845 15.020431 4.719814 41 H 7.576274 5.313145 5.863311 13.978916 4.712511 42 H 6.363940 3.225817 2.147385 12.788586 4.007215 43 H 3.351265 7.356611 8.685045 7.736104 5.834637 44 H 7.100958 2.100451 2.148386 11.829737 4.965673 45 H 4.100868 8.318273 9.928619 5.628260 7.126456 46 H 2.444738 5.689990 7.832354 5.650219 4.780719 47 H 5.840293 9.688336 11.446283 3.484484 8.901478 48 H 4.840819 7.570442 9.703700 3.489456 7.181977 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844193 4.480142 17 C 3.563011 3.644047 1.393744 3.627390 4.918466 18 C 3.675400 4.422633 5.905071 4.278553 2.219603 19 C 4.432174 4.393483 2.446658 4.862192 5.814057 20 C 4.733288 4.804580 2.435015 4.684621 6.165404 21 C 4.900758 2.535537 3.615898 6.121880 5.427473 22 C 3.916007 4.576068 6.192787 4.752213 2.437116 23 C 5.060804 5.081192 2.790246 5.191190 6.517451 24 C 4.939408 5.530804 7.036635 5.330400 3.584172 25 C 5.646419 3.479898 4.221154 6.572851 6.157395 26 C 6.166611 6.682093 8.333412 6.593450 4.727562 27 C 5.211158 5.747915 7.034566 5.380229 4.114444 28 C 7.354623 7.797374 9.430517 7.667562 5.972632 29 C 6.571054 7.010623 8.300533 6.648669 5.498391 30 C 7.532646 7.944732 9.420315 7.695669 6.299093 31 C 8.911415 9.267267 10.721588 9.006363 7.714853 32 H 1.093124 2.826294 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141512 2.579864 34 H 2.758332 1.088596 2.834565 4.233022 3.100834 35 H 2.162071 4.168416 3.552922 1.089489 2.739092 36 H 2.173475 4.245183 2.716276 1.091656 3.442573 37 H 2.164986 4.701468 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742487 3.769922 3.755743 39 H 3.750592 3.880418 2.126387 3.626156 4.949020 40 H 5.142541 5.073631 3.421957 5.642330 6.450195 41 H 5.617356 5.715875 3.420722 5.387355 7.026751 42 H 5.086877 2.874596 3.923976 6.397654 5.602764 43 H 4.950645 5.457031 7.195034 5.791828 3.496425 44 H 6.496964 4.463366 5.019271 7.290405 7.000794 45 H 6.353412 6.877746 8.607182 6.892710 4.857000 46 H 4.553376 5.128173 6.179815 4.627208 3.701627 47 H 8.295339 8.709881 10.418296 8.638868 6.870420 48 H 7.031986 7.427504 8.542427 6.982321 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821508 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729296 4.310789 6.798877 4.487935 4.987967 22 C 6.646711 7.297452 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898371 7.798466 1.474481 9.249588 9.165304 25 C 4.861955 4.345264 7.250925 5.529781 5.066680 26 C 9.112485 9.156479 2.509589 10.475905 10.518599 27 C 8.083736 7.567626 2.480818 9.389360 8.941244 28 C 10.302030 10.145718 3.778048 11.659432 11.522390 29 C 9.400988 8.732640 3.759061 10.690200 10.097032 30 C 10.435960 9.960617 4.269542 11.761418 11.335891 31 C 11.783969 11.180481 5.703928 13.095589 12.546956 32 H 2.732622 3.834489 4.309851 3.952151 4.793982 33 H 4.128556 4.489985 3.600784 5.458342 5.742156 34 H 2.888380 4.132010 4.740912 4.163706 5.122265 35 H 4.573333 3.848954 4.086572 5.597076 5.005701 36 H 3.398185 2.998780 5.344249 4.179505 3.846820 37 H 4.559787 4.625171 4.298078 5.519351 5.571655 38 H 4.022772 2.918536 4.926468 5.081357 4.236781 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660726 4.801605 7.060750 4.346268 5.358918 43 H 7.565812 8.337007 2.207954 8.900176 9.581540 44 H 5.748224 4.895789 7.966436 6.310737 5.522879 45 H 9.241562 9.551483 2.739009 10.604807 10.885630 46 H 7.313459 6.601683 2.664370 8.576642 7.966109 47 H 11.237183 11.178208 4.653450 12.602206 12.552809 48 H 9.734375 8.808979 4.626269 10.970972 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043296 8.835301 0.000000 24 C 7.775684 2.538228 9.791869 0.000000 25 C 2.087989 7.680930 5.595092 7.925386 0.000000 26 C 8.844693 3.029943 11.092071 1.398755 9.069871 27 C 7.889283 3.766728 9.742783 1.398227 7.678753 28 C 9.864781 4.410949 12.192865 2.419302 9.875386 29 C 9.015295 4.948616 10.974847 2.418631 8.610453 30 C 9.945705 5.212614 12.144156 2.795255 9.669880 31 C 11.167851 6.623556 13.418106 4.229659 10.739298 32 H 4.940908 4.218814 4.815522 5.690457 6.035509 33 H 3.203849 3.832666 6.120533 4.605643 3.871771 34 H 2.648081 4.578741 5.108102 5.994958 4.136968 35 H 6.393204 4.854220 5.749660 4.886780 6.519109 36 H 6.153582 5.777892 4.341756 6.391551 6.577656 37 H 7.003245 4.628224 5.943320 5.360811 7.591878 38 H 3.702623 5.675470 5.133696 5.598718 3.171079 39 H 4.708103 7.286801 3.369636 7.427932 4.306941 40 H 4.986889 8.486825 2.159289 9.959138 6.266779 41 H 5.781225 9.433179 2.138943 9.846516 5.544528 42 H 1.080659 6.923255 5.139245 8.155136 3.146952 43 H 7.607695 1.079181 9.805856 2.942460 8.489470 44 H 3.132014 8.509057 6.182852 8.500628 1.080530 45 H 9.029441 2.734904 11.337360 2.159061 9.482281 46 H 7.255478 4.024912 8.833437 2.140989 6.933518 47 H 10.735280 5.073700 13.185212 3.402323 10.807133 48 H 9.313806 5.888653 11.124712 3.401640 8.674886 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133864 8.073758 7.511002 8.384839 33 H 5.709575 4.866161 6.793967 6.099993 6.965732 34 H 7.037268 6.422685 8.245263 7.725920 8.553215 35 H 6.208883 4.685946 7.148645 5.868578 7.006712 36 H 7.673294 6.362439 8.730103 7.598702 8.701639 37 H 6.500641 5.568145 7.600441 6.816525 7.742308 38 H 6.934361 5.214820 7.774868 6.282947 7.495172 39 H 8.815328 7.018253 9.696780 8.090656 9.378234 40 H 11.126212 10.208085 12.358854 11.536331 12.551061 41 H 11.224212 9.494972 12.156475 10.573949 11.864474 42 H 9.154318 8.433631 10.255845 9.616257 10.469793 43 H 2.921021 4.307785 4.254799 5.307927 5.290334 44 H 9.644624 8.103624 10.338561 8.912592 10.006152 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282772 3.277207 0.000000 34 H 9.915878 2.613035 1.778631 0.000000 35 H 8.253164 3.057151 4.231627 4.726589 0.000000 36 H 9.984712 2.502766 4.713980 4.540445 1.774279 37 H 9.057401 2.480725 4.851981 4.875152 1.772862 38 H 8.660201 4.038193 2.586020 3.467530 3.459956 39 H 10.528902 4.291895 4.529121 4.591820 3.529980 40 H 13.912173 4.480257 6.133127 4.639565 6.470634 41 H 13.013091 5.771308 6.598840 6.124994 5.566012 42 H 11.739098 4.899316 3.588779 2.548362 6.825076 43 H 6.630673 5.153877 4.677163 5.364098 5.908645 44 H 10.977140 6.968152 4.766738 5.188991 7.119655 45 H 4.581281 6.841833 5.931420 7.069498 6.667531 46 H 4.598915 5.560678 4.360262 5.905444 3.838044 47 H 2.670947 8.953423 7.691463 9.091734 8.164386 48 H 2.672875 8.037523 6.577216 8.241493 6.090475 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804892 0.000000 39 H 3.128711 4.680009 2.435974 0.000000 40 H 4.990791 6.172175 6.056495 4.945695 0.000000 41 H 4.505571 6.271617 4.790547 2.501493 4.290932 42 H 6.420790 7.176776 4.530113 5.371925 4.624060 43 H 6.813189 5.588187 6.670863 8.347797 9.325440 44 H 7.261057 8.340702 3.696197 4.694893 7.081787 45 H 7.979233 6.701752 7.471929 9.321984 11.165786 46 H 5.535869 4.965215 4.288145 5.996068 9.448530 47 H 9.713304 8.508988 8.810392 10.755604 13.263516 48 H 7.846752 7.236252 6.354762 8.060407 11.875647 41 42 43 44 45 41 H 0.000000 42 H 6.240407 0.000000 43 H 10.477866 7.589899 0.000000 44 H 5.812865 4.161989 9.319740 0.000000 45 H 11.661205 9.215365 2.264153 10.139419 0.000000 46 H 8.474613 7.866855 4.773340 7.333111 4.286455 47 H 13.207976 11.078401 4.708015 11.277646 2.455118 48 H 10.516636 10.006995 6.327844 8.855495 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2988432761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 818 238. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000000920 -0.000000642 2 9 0.000000126 -0.000000878 -0.000000189 3 9 0.000000025 0.000000215 -0.000000067 4 8 -0.000000108 0.000000482 0.000000243 5 7 0.000000171 -0.000000314 0.000000850 6 7 0.000000084 -0.000000020 -0.000000418 7 7 -0.000000258 0.000000137 0.000001152 8 7 -0.000000166 -0.000000571 0.000001565 9 7 -0.000000021 0.000001089 0.000000005 10 6 -0.000000040 -0.000000017 -0.000000010 11 6 0.000000101 -0.000000124 -0.000000621 12 6 0.000000001 -0.000000472 0.000000413 13 6 0.000000025 0.000000053 0.000000037 14 6 0.000000053 0.000000334 -0.000000890 15 6 0.000000032 -0.000000377 -0.000000558 16 6 0.000000088 -0.000000366 -0.000000181 17 6 -0.000000062 0.000000514 0.000000088 18 6 0.000000202 -0.000000294 -0.000000413 19 6 0.000000028 -0.000000333 -0.000000179 20 6 -0.000000045 0.000000579 0.000000068 21 6 -0.000000344 -0.000000596 0.000001262 22 6 0.000000156 -0.000000799 -0.000000670 23 6 -0.000000078 0.000000131 -0.000000044 24 6 0.000000061 -0.000000036 -0.000000356 25 6 0.000000035 0.000000001 0.000001635 26 6 -0.000000001 -0.000000271 -0.000000526 27 6 -0.000000022 0.000000502 -0.000000044 28 6 0.000000042 0.000000059 -0.000000535 29 6 0.000000047 0.000000796 0.000000022 30 6 0.000000087 0.000000567 -0.000000154 31 6 -0.000000405 0.000000665 0.000000093 32 1 0.000000092 -0.000000487 -0.000000650 33 1 0.000000009 -0.000000463 0.000000425 34 1 0.000000075 -0.000000825 0.000000302 35 1 0.000000025 0.000000654 -0.000000774 36 1 0.000000055 0.000000440 -0.000000936 37 1 0.000000150 0.000000206 -0.000001309 38 1 -0.000000123 0.000000477 0.000000556 39 1 -0.000000123 0.000000857 0.000000174 40 1 0.000000102 -0.000000663 -0.000000245 41 1 -0.000000122 0.000000954 0.000000152 42 1 -0.000000024 -0.000001118 0.000001121 43 1 0.000000186 -0.000001091 -0.000000651 44 1 -0.000000266 0.000000325 0.000001912 45 1 0.000000145 -0.000000686 -0.000000595 46 1 -0.000000099 0.000000698 -0.000000113 47 1 0.000000045 -0.000000192 -0.000000428 48 1 -0.000000143 0.000001178 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000068 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 119 179 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00186 0.00327 0.00360 0.00487 0.00700 Eigenvalues --- 0.00961 0.01103 0.01235 0.01586 0.01799 Eigenvalues --- 0.01864 0.02010 0.02053 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02205 0.02216 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02485 0.02543 Eigenvalues --- 0.02718 0.02976 0.03317 0.03989 0.04983 Eigenvalues --- 0.05189 0.05311 0.05495 0.05609 0.05690 Eigenvalues --- 0.05861 0.06193 0.06622 0.06826 0.07735 Eigenvalues --- 0.08410 0.08557 0.09010 0.09462 0.12743 Eigenvalues --- 0.14242 0.15493 0.15738 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16024 0.16029 0.16039 Eigenvalues --- 0.16064 0.16143 0.16242 0.16982 0.17750 Eigenvalues --- 0.18247 0.19820 0.21959 0.22061 0.22260 Eigenvalues --- 0.22900 0.23178 0.23422 0.24144 0.24276 Eigenvalues --- 0.24511 0.24906 0.24937 0.25135 0.25444 Eigenvalues --- 0.25761 0.26038 0.26554 0.27529 0.27773 Eigenvalues --- 0.28954 0.29431 0.29821 0.30822 0.32246 Eigenvalues --- 0.32810 0.33054 0.34500 0.34648 0.34724 Eigenvalues --- 0.34793 0.34966 0.35123 0.35253 0.35481 Eigenvalues --- 0.35544 0.35595 0.35637 0.35670 0.35731 Eigenvalues --- 0.35890 0.35941 0.36044 0.36122 0.36594 Eigenvalues --- 0.38335 0.41300 0.42876 0.42990 0.43118 Eigenvalues --- 0.43654 0.44716 0.45859 0.46534 0.46917 Eigenvalues --- 0.47316 0.47400 0.47977 0.48174 0.48860 Eigenvalues --- 0.49719 0.50058 0.51540 0.52399 0.52885 Eigenvalues --- 0.53951 0.55150 0.56766 0.59752 0.63809 Eigenvalues --- 0.66253 0.71070 1.30986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.25246885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85585278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78636 R34 2.61572 -0.00000 0.00000 -0.00000 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3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.947299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759697 2.566684 2 9 0 -3.543450 -1.055036 1.754644 3 9 0 -7.013400 -1.082264 -1.381426 4 8 0 -0.862326 0.244488 -1.287195 5 7 0 -2.099032 2.037833 0.691490 6 7 0 1.536903 -1.035417 0.247056 7 7 0 -1.809532 2.731380 -0.433502 8 7 0 -3.459871 3.749806 0.707963 9 7 0 8.612171 1.017412 -1.643679 10 6 0 -1.548992 -0.227374 -0.153773 11 6 0 -0.892897 -1.582422 0.254278 12 6 0 -1.400896 0.801087 0.990631 13 6 0 -3.031317 -0.457729 -0.478487 14 6 0 -0.803444 -2.536938 -0.940202 15 6 0 0.470512 -1.411098 0.874478 16 6 0 -3.957856 -0.859297 0.478592 17 6 0 -3.517287 -0.278517 -1.772411 18 6 0 2.641100 -0.991990 1.073316 19 6 0 -5.295855 -1.076220 0.211061 20 6 0 -4.853209 -0.484075 -2.093825 21 6 0 -3.086850 2.660096 1.352007 22 6 0 2.395866 -1.350508 2.367420 23 6 0 -5.720534 -0.879308 -1.091559 24 6 0 3.935184 -0.570504 0.506052 25 6 0 -2.652973 3.745244 -0.378284 26 6 0 5.119446 -0.637670 1.247352 27 6 0 3.985951 -0.089350 -0.805798 28 6 0 6.322561 -0.229899 0.699550 29 6 0 5.185183 0.320051 -1.363223 30 6 0 6.361200 0.252930 -0.611916 31 6 0 7.606799 0.676002 -1.183764 32 1 0 -1.543579 -2.021499 1.015031 33 1 0 -0.341160 1.025306 1.121065 34 1 0 -1.805807 0.414224 1.924133 35 1 0 -0.140025 -2.123273 -1.698979 36 1 0 -1.788606 -2.697632 -1.382184 37 1 0 -0.408833 -3.503370 -0.619111 38 1 0 -1.035526 1.201925 -1.363714 39 1 0 -2.814116 0.022711 -2.538469 40 1 0 -5.978577 -1.386743 0.991336 41 1 0 -5.223735 -0.343231 -3.101755 42 1 0 -3.491641 2.291165 2.283596 43 1 0 3.081600 -1.391196 3.199734 44 1 0 -2.680950 4.504537 -1.146553 45 1 0 5.108613 -1.019422 2.261921 46 1 0 3.068348 -0.041269 -1.378714 47 1 0 7.236052 -0.286136 1.280133 48 1 0 5.216729 0.693707 -2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726762 4.677203 0.000000 4 O 4.629848 4.257931 6.293239 0.000000 5 N 5.098602 3.575259 6.179239 2.942911 0.000000 6 N 2.557510 5.299358 8.704127 3.122240 4.781465 7 N 5.972374 4.704402 6.520941 2.794749 1.352932 8 N 7.172552 4.918235 6.351537 4.797411 2.187009 9 N 9.349650 12.790730 15.768192 9.512654 11.010184 10 C 3.871282 2.881830 5.665484 1.406702 2.479551 11 C 2.836173 3.091063 6.355017 2.390539 3.840854 12 C 3.691007 2.935890 6.377606 2.405900 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909610 14 C 3.909414 4.118964 6.393301 2.803605 5.026877 15 C 1.748577 4.124726 7.823437 3.031543 4.304783 16 C 5.218954 1.355860 3.584093 3.730771 3.448755 17 C 6.256454 3.611618 3.608557 2.749143 3.667115 18 C 2.536731 6.222286 9.962091 4.401691 5.638658 19 C 6.514868 2.335384 2.342223 4.862635 4.488631 20 C 7.391056 4.105140 2.351971 4.136254 4.658699 21 C 5.970944 3.764678 6.074101 4.212964 1.341372 22 C 1.717605 5.978150 10.132131 5.149373 5.873134 23 C 7.476089 3.587680 1.340416 4.990329 4.980387 24 C 3.983939 7.597613 11.121868 5.186140 6.576440 25 C 7.105432 5.327759 6.582130 4.035819 2.089622 26 C 4.709791 8.687768 12.422322 6.556198 7.718402 27 C 4.970122 8.011261 11.059066 4.883542 6.617688 28 C 6.082375 9.956518 13.524231 7.469591 8.721576 29 C 6.287465 9.370219 12.278935 6.048459 7.760954 30 C 6.764311 10.267107 13.463090 7.255026 8.744157 31 C 8.194884 11.660137 14.726873 8.480742 9.978693 32 H 2.772965 2.341060 6.045172 3.301371 4.109912 33 H 3.318768 3.870905 7.431224 2.584765 2.073610 34 H 3.408548 2.281853 6.347063 3.351357 2.059489 35 H 4.370573 4.965072 6.959009 2.509496 5.183324 36 H 4.781777 3.951872 5.468810 3.085950 5.178910 37 H 3.809030 4.631941 7.075534 3.833853 5.939644 38 H 5.231683 4.594313 6.399438 0.975981 2.460417 39 H 6.470616 4.486010 4.493740 2.329025 3.873589 40 H 6.910535 2.573424 2.606447 5.833408 5.183483 41 H 8.348630 5.187932 2.590097 4.760245 5.460947 42 H 5.864598 3.388146 6.100426 4.883927 2.130338 43 H 2.453822 6.789152 11.090153 6.193751 6.699886 44 H 8.045453 6.330063 7.073728 4.634133 3.130760 45 H 4.441695 8.666995 12.657848 7.060156 7.985187 46 H 4.893052 7.386578 10.135350 3.942110 5.942241 47 H 6.784522 10.817302 14.517733 8.512136 9.638004 48 H 7.108813 9.843574 12.398698 6.192852 8.047511 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933869 2.250278 0.000000 9 N 7.605813 10.630809 12.598825 0.000000 10 C 3.215019 2.983346 4.495776 10.344977 0.000000 11 C 2.490621 4.463424 5.935305 10.035322 1.559848 12 C 3.543489 2.433345 3.607523 10.356056 1.545744 13 C 4.661414 3.415436 4.392571 11.794259 1.534858 14 C 3.023471 5.387405 7.021126 10.088711 2.551157 15 C 1.293053 4.906071 6.489265 8.861455 2.556736 16 C 5.502455 4.282542 4.641598 12.885327 2.569404 17 C 5.495087 3.710604 4.731061 12.199170 2.548880 18 C 1.379797 5.995174 7.735629 6.861010 4.432523 19 C 6.832974 5.202665 5.187319 14.186491 3.859096 20 C 6.827682 4.728614 5.264708 13.556310 3.840253 21 C 6.021364 2.196512 1.319623 12.187684 3.601370 22 C 2.309339 6.495564 7.940822 7.767780 4.814536 23 C 7.381508 5.363399 5.456884 14.468200 4.325069 24 C 2.456618 6.692306 8.566952 5.386745 5.534374 25 C 6.387553 1.319986 1.353158 11.659578 4.129270 26 C 3.740776 7.885842 9.651195 4.826643 6.826388 27 C 2.828671 6.456218 8.512981 4.829998 5.574925 28 C 4.874026 8.728340 10.560970 3.505541 7.917671 29 C 4.211916 7.456871 9.528378 3.508449 6.863786 30 C 5.066706 8.540223 10.508266 2.591493 7.937993 31 C 6.466826 9.667201 11.640364 1.157089 9.257726 32 H 3.324382 4.975825 6.088877 10.928997 2.141265 33 H 2.921916 2.735596 4.161719 9.370486 2.157146 34 H 4.010955 3.305702 3.916772 11.028481 2.189816 35 H 2.789726 5.287375 7.162946 9.298812 2.822637 36 H 4.059113 5.511316 6.980781 11.047447 2.769221 37 H 3.259897 6.392848 7.979882 10.142274 3.499808 38 H 3.770632 1.950285 4.081788 9.653522 1.941777 39 H 5.273534 3.574487 4.984732 11.504352 2.711061 40 H 7.560412 6.030757 5.727855 15.020426 4.719813 41 H 7.576272 5.313153 5.863287 13.978900 4.712510 42 H 6.363953 3.225818 2.147385 12.788596 4.007205 43 H 3.351265 7.356576 8.685025 7.736100 5.834628 44 H 7.100952 2.100451 2.148386 11.829698 4.965674 45 H 4.100859 8.318326 9.928707 5.628261 7.126474 46 H 2.444745 5.689879 7.832248 5.650219 4.780685 47 H 5.840288 9.688371 11.446352 3.484483 8.901491 48 H 4.840823 7.570348 9.703607 3.489456 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902240 3.082160 0.000000 15 C 1.507608 2.899900 3.873272 2.486674 0.000000 16 C 3.157088 3.091457 1.391305 3.844187 4.480140 17 C 3.563013 3.644044 1.393744 3.627393 4.918465 18 C 3.675400 4.422634 5.905069 4.278552 2.219603 19 C 4.432172 4.393486 2.446658 4.862186 5.814056 20 C 4.733289 4.804578 2.435015 4.684622 6.165403 21 C 4.900755 2.535537 3.615886 6.121873 5.427474 22 C 3.916008 4.576059 6.192783 4.752218 2.437116 23 C 5.060804 5.081193 2.790246 5.191187 6.517450 24 C 4.939406 5.530807 7.036631 5.330395 3.584172 25 C 5.646418 3.479897 4.221157 6.572847 6.157388 26 C 6.166605 6.682125 8.333418 6.593424 4.727559 27 C 5.211159 5.747883 7.034550 5.380247 4.114445 28 C 7.354618 7.797400 9.430521 7.667540 5.972630 29 C 6.571055 7.010596 8.300517 6.648683 5.498391 30 C 7.532644 7.944732 9.420309 7.695665 6.299092 31 C 8.911413 9.267266 10.721581 9.006359 7.714852 32 H 1.093125 2.826295 2.624755 2.153234 2.109244 33 H 2.802852 1.091021 3.463367 4.141511 2.579860 34 H 2.758336 1.088596 2.834565 4.233025 3.100839 35 H 2.162070 4.168414 3.552915 1.089489 2.739093 36 H 2.173475 4.245186 2.716277 1.091656 3.442573 37 H 2.164986 4.701469 4.021582 1.092158 2.716921 38 H 3.223481 2.416010 2.742492 3.769923 3.755734 39 H 3.750596 3.880413 2.126387 3.626164 4.949020 40 H 5.142538 5.073634 3.421957 5.642321 6.450194 41 H 5.617359 5.715872 3.420722 5.387359 7.026750 42 H 5.086874 2.874597 3.923955 6.397645 5.602769 43 H 4.950647 5.457015 7.195029 5.791836 3.496426 44 H 6.496963 4.463365 5.019278 7.290403 7.000786 45 H 6.353402 6.877800 8.607195 6.892668 4.856994 46 H 4.553381 5.128109 6.179787 4.627249 3.701629 47 H 8.295332 8.709921 10.418304 8.638837 6.870417 48 H 7.031989 7.427457 8.542404 6.982350 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627030 6.821505 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749504 1.389334 8.151897 2.420551 0.000000 21 C 3.729294 4.310767 6.798883 4.487930 4.987944 22 C 6.646710 7.297448 1.365057 7.992977 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798460 1.474481 9.249586 9.165298 25 C 4.861970 4.345259 7.250913 5.529798 5.066680 26 C 9.112493 9.156480 2.509588 10.475911 10.518598 27 C 8.083721 7.567609 2.480817 9.389346 8.941228 28 C 10.302036 10.145716 3.778047 11.659436 11.522386 29 C 9.400974 8.732623 3.759060 10.690187 10.097015 30 C 10.435956 9.960607 4.269541 11.761414 11.335881 31 C 11.783965 11.180470 5.703927 13.095583 12.546944 32 H 2.732620 3.834494 4.309852 3.952150 4.793986 33 H 4.128558 4.489982 3.600783 5.458344 5.742154 34 H 2.888383 4.132008 4.740919 4.163708 5.122263 35 H 4.573323 3.848949 4.086572 5.597066 5.005694 36 H 3.398177 2.998789 5.344248 4.179497 3.846825 37 H 4.559785 4.625177 4.298072 5.519350 5.571661 38 H 4.022778 2.918541 4.926455 5.081364 4.236786 39 H 3.344956 1.082604 6.620724 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832448 2.164096 8.927919 3.393703 1.083075 42 H 3.660711 4.801575 7.060764 4.346248 5.358884 43 H 7.565810 8.337002 2.207953 8.900176 9.581536 44 H 5.748242 4.895790 7.966419 6.310759 5.522886 45 H 9.241578 9.551488 2.739007 10.604820 10.885633 46 H 7.313433 6.601657 2.664369 8.576619 7.966086 47 H 11.237195 11.178210 4.653449 12.602215 12.552808 48 H 9.734354 8.808955 4.626268 10.970952 10.142625 21 22 23 24 25 21 C 0.000000 22 C 6.868492 0.000000 23 C 5.043281 8.835300 0.000000 24 C 7.775691 2.538227 9.791865 0.000000 25 C 2.087990 7.680909 5.595102 7.925373 0.000000 26 C 8.844745 3.029947 11.092073 1.398755 9.069903 27 C 7.889239 3.766723 9.742769 1.398227 7.678684 28 C 9.864826 4.410951 12.192865 2.419302 9.875409 29 C 9.015255 4.948612 10.974832 2.418631 8.610386 30 C 9.945708 5.212613 12.144148 2.795255 9.669859 31 C 11.167851 6.623555 13.418097 4.229659 10.739273 32 H 4.940908 4.218817 4.815525 5.690456 6.035512 33 H 3.203855 3.832650 6.120533 4.605645 3.871768 34 H 2.648082 4.578738 5.108102 5.994966 4.136968 35 H 6.393192 4.854226 5.749651 4.886776 6.519097 36 H 6.153575 5.777896 4.341754 6.391548 6.577659 37 H 7.003242 4.628231 5.943323 5.360800 7.591875 38 H 3.702612 5.675450 5.133703 5.598704 3.171069 39 H 4.708076 7.286796 3.369637 7.427925 4.306926 40 H 4.986890 8.486826 2.159289 9.959137 6.266800 41 H 5.781198 9.433176 2.138943 9.846508 5.544523 42 H 1.080659 6.923261 5.139216 8.155154 3.146953 43 H 7.607683 1.079181 9.805856 2.942458 8.489438 44 H 3.132015 8.509032 6.182870 8.500610 1.080530 45 H 9.029530 2.734912 11.337367 2.159060 9.482349 46 H 7.255390 4.024905 8.833416 2.140989 6.933402 47 H 10.735351 5.073705 13.185215 3.402322 10.807182 48 H 9.313734 5.888648 11.124691 3.401640 8.674782 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781484 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133867 8.073755 7.511005 8.384839 33 H 5.709611 4.866123 6.793997 6.099963 6.965732 34 H 7.037304 6.422661 8.245294 7.725899 8.553220 35 H 6.208858 4.685968 7.148624 5.868595 7.006709 36 H 7.673271 6.362457 8.730083 7.598718 8.701636 37 H 6.500599 5.568169 7.600404 6.816543 7.742298 38 H 6.934368 5.214776 7.774871 6.282907 7.495155 39 H 8.815325 7.018235 9.696775 8.090637 9.378222 40 H 11.126220 10.208072 12.358860 11.536318 12.551058 41 H 11.224208 9.494956 12.156468 10.573931 11.864461 42 H 9.154381 8.433599 10.255902 9.616229 10.469808 43 H 2.921029 4.307777 4.254804 5.307919 5.290331 44 H 9.644649 8.103547 10.338577 8.912515 10.006122 45 H 1.084067 3.396514 2.130263 3.865452 3.383312 46 H 3.385103 1.082838 3.865832 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146345 3.400131 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282772 3.277205 0.000000 34 H 9.915882 2.613039 1.778631 0.000000 35 H 8.253162 3.057151 4.231625 4.726590 0.000000 36 H 9.984709 2.502765 4.713982 4.540448 1.774279 37 H 9.057391 2.480728 4.851979 4.875158 1.772862 38 H 8.660182 4.038194 2.586014 3.467527 3.459951 39 H 10.528889 4.291902 4.529117 4.591817 3.529979 40 H 13.912168 4.480255 6.133129 4.639569 6.470623 41 H 13.013076 5.771313 6.598837 6.124991 5.566007 42 H 11.739110 4.899313 3.588789 2.548363 6.825063 43 H 6.630670 5.153882 4.677140 5.364089 5.908654 44 H 10.977106 6.968156 4.766734 5.188992 7.119644 45 H 4.581282 6.841824 5.931483 7.069558 6.667490 46 H 4.598915 5.560683 4.360187 5.905393 3.838095 47 H 2.670946 8.953418 7.691510 9.091780 8.164355 48 H 2.672874 8.037527 6.577164 8.241455 6.090508 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971652 4.804891 0.000000 39 H 3.128727 4.680018 2.435976 0.000000 40 H 4.990780 6.172172 6.056502 4.945695 0.000000 41 H 4.505579 6.271625 4.790552 2.501493 4.290932 42 H 6.420776 7.176771 4.530101 5.371893 4.624045 43 H 6.813197 5.588200 6.670837 8.347789 9.325441 44 H 7.261063 8.340700 3.696191 4.694883 7.081814 45 H 7.979193 6.701683 7.471951 9.321986 11.165800 46 H 5.535909 4.965272 4.288070 5.996042 9.448508 47 H 9.713274 8.508936 8.810406 10.755603 13.263527 48 H 7.846782 7.236291 6.354704 8.060382 11.875628 41 42 43 44 45 41 H 0.000000 42 H 6.240369 0.000000 43 H 10.477862 7.589901 0.000000 44 H 5.812867 4.161989 9.319703 0.000000 45 H 11.661204 9.215466 2.264175 10.139482 0.000000 46 H 8.474592 7.866780 4.773328 7.332986 4.286454 47 H 13.207971 11.078484 4.708024 11.277689 2.455120 48 H 10.516613 10.006936 6.327834 8.855376 4.949341 46 47 48 46 H 0.000000 47 H 4.949664 0.000000 48 H 2.481682 4.293709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2998590333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2165 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000001207 -0.000000706 2 9 0.000000041 -0.000000782 -0.000000323 3 9 0.000000017 0.000000177 -0.000000066 4 8 0.000000023 0.000000267 -0.000000070 5 7 -0.000000674 -0.000000637 0.000001126 6 7 0.000000076 -0.000000026 -0.000000815 7 7 0.000000241 -0.000000021 0.000001135 8 7 -0.000000555 -0.000000432 0.000001736 9 7 -0.000000084 0.000000957 -0.000000009 10 6 0.000000155 0.000000050 -0.000000113 11 6 -0.000000023 -0.000000363 -0.000000196 12 6 0.000000002 -0.000000432 0.000000545 13 6 0.000000046 0.000000062 -0.000000182 14 6 0.000000178 0.000000275 -0.000001003 15 6 0.000000251 -0.000000075 -0.000000286 16 6 -0.000000270 -0.000000462 0.000000218 17 6 -0.000000133 0.000000514 0.000000007 18 6 -0.000000408 -0.000000412 -0.000000666 19 6 0.000000413 -0.000000337 0.000000165 20 6 -0.000000099 0.000000613 0.000000084 21 6 0.000000547 -0.000000586 0.000001188 22 6 0.000000100 -0.000000812 -0.000000273 23 6 -0.000000049 0.000000255 -0.000000327 24 6 -0.000000029 0.000000059 -0.000000363 25 6 -0.000000539 0.000000330 0.000001807 26 6 0.000000466 -0.000000278 0.000000005 27 6 0.000000009 0.000000557 -0.000000772 28 6 0.000000214 -0.000000148 0.000000149 29 6 -0.000000311 0.000000790 -0.000000306 30 6 -0.000000158 0.000000516 -0.000000350 31 6 -0.000000070 0.000000969 0.000000046 32 1 0.000000283 -0.000000372 -0.000000830 33 1 -0.000000012 -0.000000447 0.000000544 34 1 0.000000035 -0.000000868 0.000000215 35 1 -0.000000006 0.000000614 -0.000000815 36 1 0.000000111 0.000000500 -0.000000879 37 1 0.000000047 0.000000303 -0.000001262 38 1 -0.000000173 0.000000492 0.000000552 39 1 -0.000000096 0.000000822 0.000000156 40 1 0.000000059 -0.000000685 -0.000000225 41 1 -0.000000141 0.000000951 0.000000086 42 1 0.000000135 -0.000000899 0.000000813 43 1 0.000000226 -0.000001168 -0.000000577 44 1 -0.000000213 0.000000261 0.000001848 45 1 0.000000165 -0.000000545 -0.000000655 46 1 0.000000058 0.000000697 -0.000000054 47 1 0.000000064 -0.000000185 -0.000000338 48 1 -0.000000212 0.000001149 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000127 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 119 180 DE= 3.59D-11 DEPred=-3.95D-11 R=-9.10D-01 Trust test=-9.10D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00250 0.00327 0.00342 0.00498 0.00690 Eigenvalues --- 0.00961 0.01097 0.01234 0.01585 0.01795 Eigenvalues --- 0.01864 0.02008 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02205 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02479 0.02543 Eigenvalues --- 0.02716 0.02974 0.03295 0.03989 0.04981 Eigenvalues --- 0.05199 0.05313 0.05495 0.05608 0.05690 Eigenvalues --- 0.05861 0.06195 0.06622 0.06847 0.07714 Eigenvalues --- 0.08329 0.08550 0.08991 0.09462 0.12741 Eigenvalues --- 0.14253 0.15493 0.15719 0.15987 0.16001 Eigenvalues --- 0.16003 0.16005 0.16025 0.16029 0.16037 Eigenvalues --- 0.16065 0.16142 0.16243 0.16980 0.17745 Eigenvalues --- 0.18222 0.19813 0.21962 0.22076 0.22258 Eigenvalues --- 0.22891 0.23183 0.23420 0.24147 0.24277 Eigenvalues --- 0.24505 0.24905 0.24949 0.25142 0.25447 Eigenvalues --- 0.25760 0.26040 0.26535 0.27520 0.27799 Eigenvalues --- 0.28962 0.29433 0.29843 0.30840 0.32249 Eigenvalues --- 0.32823 0.33050 0.34506 0.34650 0.34723 Eigenvalues --- 0.34793 0.34965 0.35124 0.35294 0.35480 Eigenvalues --- 0.35543 0.35600 0.35635 0.35670 0.35731 Eigenvalues --- 0.35888 0.35941 0.36070 0.36127 0.36588 Eigenvalues --- 0.38352 0.41245 0.42877 0.42991 0.43119 Eigenvalues --- 0.43657 0.44719 0.45888 0.46541 0.46939 Eigenvalues --- 0.47363 0.47412 0.47980 0.48171 0.48937 Eigenvalues --- 0.49723 0.50069 0.51532 0.52425 0.52915 Eigenvalues --- 0.53907 0.55181 0.56763 0.59729 0.63832 Eigenvalues --- 0.66373 0.71580 1.30935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.32910134D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49917185D-03 Quartic linear search produced a step of -0.74032. Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78636 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95904 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A26 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 0.00000 -0.00000 2.09126 A76 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 -0.00000 0.00000 2.09107 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D2 3.12450 0.00000 -0.00000 -0.00000 -0.00001 3.12449 D3 -0.00479 -0.00000 -0.00000 0.00000 0.00000 -0.00479 D4 3.13123 -0.00000 0.00001 0.00000 0.00001 3.13124 D5 -2.79977 0.00000 -0.00001 0.00000 -0.00001 -2.79977 D6 -0.71852 -0.00000 -0.00001 0.00000 -0.00001 -0.71853 D7 1.40388 -0.00000 -0.00001 0.00000 -0.00000 1.40388 D8 3.11044 -0.00000 0.00000 -0.00000 0.00000 3.11044 D9 0.00171 -0.00000 -0.00000 0.00000 -0.00000 0.00171 D10 -0.99012 -0.00000 0.00001 -0.00000 0.00000 -0.99012 D11 1.09650 0.00000 0.00001 -0.00000 0.00000 1.09650 D12 -3.12427 -0.00000 0.00001 -0.00000 0.00000 -3.12426 D13 2.11073 0.00000 0.00001 -0.00001 0.00001 2.11073 D14 -2.08585 0.00000 0.00002 -0.00001 0.00001 -2.08584 D15 -0.02342 0.00000 0.00002 -0.00001 0.00001 -0.02341 D16 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D18 -3.11065 0.00000 -0.00000 0.00000 0.00000 -3.11065 D19 0.03583 -0.00000 -0.00001 0.00000 -0.00000 0.03583 D20 -0.00602 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12295 -0.00000 0.00000 0.00000 0.00001 -3.12294 D22 0.00223 0.00000 0.00000 -0.00000 0.00000 0.00223 D23 -3.13345 0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D26 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24611 -0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92357 0.00000 0.00000 -0.00000 0.00000 -2.92357 D38 -0.87451 0.00000 0.00000 -0.00000 0.00000 -0.87451 D39 1.17675 0.00000 0.00000 -0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05643 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 -0.00000 0.00000 0.00000 0.00000 1.14112 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 -0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00001 0.06541 D50 1.14232 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00001 -1.99211 D52 -0.97507 0.00000 0.00001 0.00000 0.00001 -0.97507 D53 2.17368 0.00000 0.00001 0.00000 0.00001 2.17368 D54 1.12244 0.00000 0.00000 0.00000 0.00001 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00001 -0.97924 D56 -3.07044 0.00000 0.00001 0.00000 0.00001 -3.07043 D57 -1.07159 -0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01871 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06167 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00001 -1.02952 D63 1.94781 0.00000 0.00001 0.00001 0.00002 1.94783 D64 -1.22015 -0.00000 0.00001 0.00001 0.00001 -1.22014 D65 -2.15829 0.00000 0.00001 0.00001 0.00002 -2.15826 D66 0.95694 -0.00000 0.00001 0.00001 0.00001 0.95696 D67 -0.09075 0.00000 0.00001 0.00001 0.00002 -0.09073 D68 3.02448 -0.00000 0.00001 0.00001 0.00001 3.02449 D69 0.00246 0.00000 -0.00000 0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D71 3.13720 0.00000 -0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 -0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13286 -0.00000 -0.00001 -0.00000 -0.00001 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02253 -0.00000 -0.00006 -0.00001 -0.00006 -3.02260 D90 0.12002 -0.00000 -0.00006 -0.00001 -0.00007 0.11995 D91 0.12577 -0.00000 -0.00006 -0.00001 -0.00007 0.12570 D92 -3.01487 -0.00000 -0.00006 -0.00001 -0.00007 -3.01494 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00000 -0.00000 -0.00001 -3.13489 D102 0.01528 -0.00000 -0.00001 -0.00000 -0.00001 0.01527 D103 0.00576 -0.00000 -0.00000 -0.00000 -0.00001 0.00576 D104 -3.12727 -0.00000 -0.00001 -0.00000 -0.00001 -3.12727 D105 3.13583 0.00000 0.00000 0.00000 0.00001 3.13584 D106 -0.00429 0.00000 0.00001 0.00000 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 0.00000 0.00000 0.00000 0.00001 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00001 0.00000 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.571701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759737 2.566669 2 9 0 -3.543452 -1.055025 1.754644 3 9 0 -7.013400 -1.082256 -1.381427 4 8 0 -0.862327 0.244494 -1.287198 5 7 0 -2.099033 2.037832 0.691498 6 7 0 1.536902 -1.035407 0.247053 7 7 0 -1.809540 2.731383 -0.433493 8 7 0 -3.459873 3.749805 0.707985 9 7 0 8.612173 1.017409 -1.643679 10 6 0 -1.548992 -0.227370 -0.153776 11 6 0 -0.892897 -1.582420 0.254272 12 6 0 -1.400894 0.801087 0.990632 13 6 0 -3.031318 -0.457724 -0.478489 14 6 0 -0.803447 -2.536934 -0.940211 15 6 0 0.470513 -1.411101 0.874472 16 6 0 -3.957857 -0.859288 0.478591 17 6 0 -3.517286 -0.278514 -1.772414 18 6 0 2.641100 -0.991997 1.073311 19 6 0 -5.295855 -1.076210 0.211060 20 6 0 -4.853209 -0.484071 -2.093827 21 6 0 -3.086846 2.660094 1.352024 22 6 0 2.395871 -1.350543 2.367409 23 6 0 -5.720535 -0.879300 -1.091561 24 6 0 3.935185 -0.570503 0.506052 25 6 0 -2.652982 3.745246 -0.378267 26 6 0 5.119437 -0.637613 1.247373 27 6 0 3.985962 -0.089402 -0.805818 28 6 0 6.322552 -0.229842 0.699571 29 6 0 5.185194 0.320000 -1.363242 30 6 0 6.361201 0.252931 -0.611916 31 6 0 7.606801 0.676002 -1.183763 32 1 0 -1.543580 -2.021497 1.015024 33 1 0 -0.341158 1.025306 1.121066 34 1 0 -1.805803 0.414218 1.924133 35 1 0 -0.140024 -2.123270 -1.698985 36 1 0 -1.788608 -2.697621 -1.382194 37 1 0 -0.408842 -3.503368 -0.619120 38 1 0 -1.035530 1.201930 -1.363716 39 1 0 -2.814115 0.022711 -2.538472 40 1 0 -5.978579 -1.386730 0.991336 41 1 0 -5.223735 -0.343230 -3.101758 42 1 0 -3.491630 2.291160 2.283615 43 1 0 3.081608 -1.391256 3.199718 44 1 0 -2.680964 4.504541 -1.146534 45 1 0 5.108596 -1.019315 2.261960 46 1 0 3.068367 -0.041360 -1.378748 47 1 0 7.236035 -0.286036 1.280171 48 1 0 5.216747 0.693615 -2.380254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416003 0.000000 3 F 8.726765 4.677202 0.000000 4 O 4.629859 4.257932 6.293239 0.000000 5 N 5.098627 3.575247 6.179237 2.942914 0.000000 6 N 2.557510 5.299359 8.704126 3.122238 4.781459 7 N 5.972401 4.704389 6.520934 2.794753 1.352932 8 N 7.172577 4.918218 6.351536 4.797417 2.187009 9 N 9.349651 12.790731 15.768193 9.512656 11.010189 10 C 3.871293 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091068 6.355016 2.390539 3.840854 12 C 3.691029 2.935885 6.377607 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118971 6.393299 2.803606 5.026878 15 C 1.748576 4.124731 7.823437 3.031546 4.304786 16 C 5.218963 1.355860 3.584093 3.730771 3.448748 17 C 6.256459 3.611618 3.608557 2.749142 3.667119 18 C 2.536731 6.222289 9.962092 4.401694 5.638662 19 C 6.514875 2.335384 2.342224 4.862634 4.488625 20 C 7.391060 4.105140 2.351971 4.136254 4.658703 21 C 5.970967 3.764665 6.074106 4.212968 1.341372 22 C 1.717605 5.978158 10.132134 5.149383 5.873153 23 C 7.476093 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597615 11.121869 5.186143 6.576441 25 C 7.105458 5.327743 6.582124 4.035824 2.089622 26 C 4.709790 8.687762 12.422320 6.556192 7.718375 27 C 4.970125 8.011271 11.059071 4.883555 6.617722 28 C 6.082374 9.956513 13.524230 7.469587 8.721554 29 C 6.287467 9.370228 12.278939 6.048470 7.760984 30 C 6.764312 10.267108 13.463092 7.255028 8.744159 31 C 8.194885 11.660139 14.726874 8.480744 9.978697 32 H 2.772963 2.341067 6.045170 3.301370 4.109909 33 H 3.318796 3.870902 7.431225 2.584767 2.073611 34 H 3.408568 2.281847 6.347065 3.351358 2.059489 35 H 4.370561 4.965080 6.959012 2.509501 5.183329 36 H 4.781768 3.951880 5.468807 3.085946 5.178907 37 H 3.809010 4.631946 7.075527 3.833855 5.939643 38 H 5.231702 4.594310 6.399434 0.975981 2.460421 39 H 6.470620 4.486010 4.493740 2.329024 3.873598 40 H 6.910542 2.573424 2.606446 5.833408 5.183475 41 H 8.348633 5.187932 2.590097 4.760245 5.460953 42 H 5.864617 3.388134 6.100438 4.883931 2.130337 43 H 2.453821 6.789162 11.090156 6.193764 6.699915 44 H 8.045479 6.330046 7.073717 4.634137 3.130760 45 H 4.441694 8.666983 12.657845 7.060146 7.985138 46 H 4.893055 7.386597 10.135359 3.942137 5.942304 47 H 6.784521 10.817293 14.517730 8.512127 9.637967 48 H 7.108815 9.843588 12.398705 6.192869 8.047560 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933864 2.250279 0.000000 9 N 7.605813 10.630822 12.598834 0.000000 10 C 3.215016 2.983345 4.495778 10.344978 0.000000 11 C 2.490622 4.463424 5.935305 10.035322 1.559847 12 C 3.543482 2.433345 3.607523 10.356056 1.545744 13 C 4.661412 3.415431 4.392571 11.794260 1.534859 14 C 3.023476 5.387406 7.021127 10.088712 2.551157 15 C 1.293053 4.906076 6.489268 8.861455 2.556738 16 C 5.502454 4.282532 4.641589 12.885328 2.569405 17 C 5.495084 3.710605 4.731071 12.199171 2.548880 18 C 1.379797 5.995183 7.735634 6.861010 4.432524 19 C 6.832974 5.202654 5.187310 14.186492 3.859096 20 C 6.827679 4.728612 5.264716 13.556312 3.840253 21 C 6.021356 2.196512 1.319623 12.187687 3.601372 22 C 2.309339 6.495587 7.940842 7.767782 4.814544 23 C 7.381507 5.363392 5.456883 14.468202 4.325070 24 C 2.456619 6.692313 8.566955 5.386746 5.534375 25 C 6.387551 1.319986 1.353158 11.659593 4.129270 26 C 3.740780 7.885821 9.651163 4.826643 6.826380 27 C 2.828667 6.456260 8.513023 4.829997 5.574935 28 C 4.874029 8.728323 10.560942 3.505541 7.917665 29 C 4.211913 7.456910 9.528417 3.508449 6.863795 30 C 5.066706 8.540233 10.508272 2.591493 7.937993 31 C 6.466825 9.667212 11.640372 1.157089 9.257726 32 H 3.324383 4.975822 6.088873 10.928997 2.141265 33 H 2.921908 2.735598 4.161720 9.370487 2.157146 34 H 4.010945 3.305702 3.916772 11.028479 2.189815 35 H 2.789730 5.287383 7.162954 9.298811 2.822641 36 H 4.059116 5.511312 6.980779 11.047447 2.769218 37 H 3.259909 6.392850 7.979882 10.142281 3.499807 38 H 3.770632 1.950290 4.081794 9.653529 1.941777 39 H 5.273530 3.574495 4.984748 11.504354 2.711061 40 H 7.560413 6.030745 5.727841 15.020428 4.719814 41 H 7.576269 5.313154 5.863300 13.978901 4.712511 42 H 6.363942 3.225818 2.147385 12.788594 4.007207 43 H 3.351265 7.356610 8.685057 7.736105 5.834639 44 H 7.100951 2.100451 2.148387 11.829717 4.965673 45 H 4.100867 8.318282 9.928646 5.628260 7.126461 46 H 2.444738 5.689955 7.832324 5.650219 4.780707 47 H 5.840292 9.688338 11.446304 3.484483 8.901480 48 H 4.840818 7.570409 9.703673 3.489456 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902240 3.082159 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157090 3.091455 1.391306 3.844190 4.480143 17 C 3.563010 3.644047 1.393744 3.627388 4.918465 18 C 3.675400 4.422635 5.905071 4.278552 2.219603 19 C 4.432173 4.393484 2.446658 4.862188 5.814058 20 C 4.733287 4.804581 2.435015 4.684618 6.165403 21 C 4.900755 2.535537 3.615889 6.121874 5.427475 22 C 3.916007 4.576073 6.192789 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191186 6.517451 24 C 4.939407 5.530805 7.036632 5.330399 3.584172 25 C 5.646418 3.479897 4.221154 6.572849 6.157393 26 C 6.166610 6.682102 8.333412 6.593443 4.727562 27 C 5.211157 5.747905 7.034559 5.380233 4.114443 28 C 7.354622 7.797381 9.430516 7.667556 5.972632 29 C 6.571053 7.010615 8.300524 6.648672 5.498390 30 C 7.532645 7.944731 9.420310 7.695668 6.299092 31 C 8.911413 9.267265 10.721582 9.006361 7.714852 32 H 1.093124 2.826293 2.624753 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141512 2.579864 34 H 2.758332 1.088596 2.834565 4.233022 3.100837 35 H 2.162070 4.168417 3.552919 1.089489 2.739091 36 H 2.173475 4.245184 2.716275 1.091656 3.442572 37 H 2.164986 4.701468 4.021580 1.092157 2.716921 38 H 3.223482 2.416013 2.742489 3.769924 3.755740 39 H 3.750592 3.880417 2.126387 3.626156 4.949018 40 H 5.142540 5.073633 3.421957 5.642325 6.450196 41 H 5.617355 5.715875 3.420722 5.387353 7.026749 42 H 5.086872 2.874596 3.923961 6.397645 5.602766 43 H 4.950646 5.457037 7.195037 5.791826 3.496425 44 H 6.496963 4.463365 5.019273 7.290405 7.000791 45 H 6.353410 6.877761 8.607186 6.892700 4.856999 46 H 4.553376 5.128155 6.179804 4.627217 3.701626 47 H 8.295337 8.709892 10.418296 8.638860 6.870419 48 H 7.031985 7.427489 8.542416 6.982328 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627032 6.821506 0.000000 19 C 1.381618 2.780970 7.984099 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729289 4.310778 6.798884 4.487927 4.987955 22 C 6.646715 7.297452 1.365057 7.992982 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898371 7.798460 1.474481 9.249587 9.165298 25 C 4.861958 4.345264 7.250922 5.529785 5.066682 26 C 9.112488 9.156476 2.509589 10.475907 10.518596 27 C 8.083730 7.567615 2.480818 9.389354 8.941234 28 C 10.302031 10.145713 3.778048 11.659433 11.522384 29 C 9.400982 8.732629 3.759061 10.690193 10.097020 30 C 10.435957 9.960608 4.269542 11.761415 11.335882 31 C 11.783966 11.180471 5.703927 13.095584 12.546945 32 H 2.732622 3.834490 4.309851 3.952151 4.793983 33 H 4.128557 4.489985 3.600786 5.458343 5.742156 34 H 2.888381 4.132010 4.740916 4.163708 5.122266 35 H 4.573329 3.848950 4.086571 5.597071 5.005695 36 H 3.398181 2.998779 5.344248 4.179499 3.846817 37 H 4.559785 4.625170 4.298076 5.519348 5.571653 38 H 4.022774 2.918538 4.926462 5.081359 4.236783 39 H 3.344957 1.082604 6.620724 3.863494 2.147659 40 H 2.150446 3.863213 8.629103 1.082296 3.405801 41 H 3.832448 2.164096 8.927919 3.393704 1.083075 42 H 3.660710 4.801588 7.060760 4.346251 5.358899 43 H 7.565818 8.337008 2.207954 8.900182 9.581541 44 H 5.748229 4.895791 7.966430 6.310744 5.522884 45 H 9.241569 9.551482 2.739009 10.604813 10.885630 46 H 7.313449 6.601670 2.664369 8.576632 7.966096 47 H 11.237187 11.178205 4.653450 12.602209 12.552805 48 H 9.734365 8.808964 4.626268 10.970962 10.142633 21 22 23 24 25 21 C 0.000000 22 C 6.868508 0.000000 23 C 5.043286 8.835303 0.000000 24 C 7.775689 2.538228 9.791866 0.000000 25 C 2.087990 7.680932 5.595096 7.925380 0.000000 26 C 8.844711 3.029944 11.092070 1.398755 9.069877 27 C 7.889273 3.766727 9.742775 1.398227 7.678731 28 C 9.864796 4.410950 12.192863 2.419302 9.875388 29 C 9.015285 4.948615 10.974837 2.418631 8.610430 30 C 9.945707 5.212615 12.144149 2.795255 9.669869 31 C 11.167852 6.623556 13.418098 4.229659 10.739285 32 H 4.940904 4.218815 4.815523 5.690457 6.035508 33 H 3.203853 3.832670 6.120534 4.605644 3.871770 34 H 2.648082 4.578749 5.108104 5.994962 4.136968 35 H 6.393199 4.854218 5.749655 4.886778 6.519106 36 H 6.153575 5.777890 4.341751 6.391550 6.577656 37 H 7.003241 4.628220 5.943317 5.360809 7.591876 38 H 3.702618 5.675467 5.133698 5.598710 3.171075 39 H 4.708092 7.286800 3.369637 7.427925 4.306939 40 H 4.986883 8.486831 2.159289 9.959139 6.266785 41 H 5.781213 9.433178 2.138943 9.846509 5.544530 42 H 1.080659 6.923271 5.139226 8.155147 3.146953 43 H 7.607709 1.079181 9.805860 2.942460 8.489474 44 H 3.132015 8.509057 6.182860 8.500619 1.080530 45 H 9.029469 2.734906 11.337363 2.159061 9.482297 46 H 7.255454 4.024910 8.833426 2.140989 6.933483 47 H 10.735303 5.073702 13.185211 3.402323 10.807142 48 H 9.313786 5.888652 11.124699 3.401640 8.674852 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133864 8.073758 7.511002 8.384839 33 H 5.709584 4.866151 6.793975 6.099985 6.965731 34 H 7.037279 6.422679 8.245273 7.725914 8.553217 35 H 6.208876 4.685950 7.148639 5.868581 7.006710 36 H 7.673288 6.362443 8.730098 7.598705 8.701637 37 H 6.500632 5.568152 7.600433 6.816531 7.742307 38 H 6.934359 5.214803 7.774864 6.282930 7.495161 39 H 8.815322 7.018241 9.696773 8.090643 9.378223 40 H 11.126217 10.208080 12.358857 11.536325 12.551059 41 H 11.224206 9.494961 12.156467 10.573935 11.864462 42 H 9.154342 8.433626 10.255867 9.616252 10.469802 43 H 2.921023 4.307784 4.254802 5.307926 5.290334 44 H 9.644625 8.103598 10.338558 8.912564 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789823 0.000000 33 H 8.282772 3.277205 0.000000 34 H 9.915879 2.613035 1.778631 0.000000 35 H 8.253162 3.057151 4.231628 4.726590 0.000000 36 H 9.984710 2.502766 4.713981 4.540445 1.774279 37 H 9.057399 2.480725 4.851981 4.875153 1.772862 38 H 8.660189 4.038193 2.586018 3.467529 3.459956 39 H 10.528890 4.291896 4.529120 4.591820 3.529977 40 H 13.912170 4.480257 6.133129 4.639568 6.470629 41 H 13.013077 5.771309 6.598840 6.124995 5.566007 42 H 11.739106 4.899309 3.588785 2.548362 6.825068 43 H 6.630674 5.153878 4.677168 5.364107 5.908642 44 H 10.977122 6.968152 4.766736 5.188992 7.119653 45 H 4.581281 6.841833 5.931437 7.069517 6.667520 46 H 4.598914 5.560678 4.360242 5.905430 3.838056 47 H 2.670946 8.953423 7.691475 9.091748 8.164377 48 H 2.672874 8.037523 6.577201 8.241482 6.090482 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971646 4.804893 0.000000 39 H 3.128713 4.680009 2.435975 0.000000 40 H 4.990785 6.172171 6.056498 4.945695 0.000000 41 H 4.505569 6.271615 4.790550 2.501493 4.290932 42 H 6.420777 7.176769 4.530107 5.371909 4.624044 43 H 6.813188 5.588183 6.670860 8.347795 9.325447 44 H 7.261058 8.340702 3.696195 4.694893 7.081795 45 H 7.979224 6.701736 7.471931 9.321981 11.165793 46 H 5.535878 4.965230 4.288120 5.996054 9.448521 47 H 9.713297 8.508976 8.810390 10.755598 13.263521 48 H 7.846758 7.236263 6.354739 8.060391 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240388 0.000000 43 H 10.477866 7.589920 0.000000 44 H 5.812870 4.161989 9.319741 0.000000 45 H 11.661202 9.215401 2.264158 10.139432 0.000000 46 H 8.474599 7.866836 4.773337 7.333072 4.286454 47 H 13.207969 11.078431 4.708019 11.277651 2.455118 48 H 10.516619 10.006981 6.327843 8.855454 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991090344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3470 3273. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000001039 -0.000000600 2 9 0.000000100 -0.000000831 -0.000000268 3 9 -0.000000051 0.000000201 -0.000000086 4 8 -0.000000071 0.000000379 0.000000086 5 7 -0.000000051 -0.000000533 0.000000940 6 7 0.000000224 -0.000000126 -0.000000264 7 7 -0.000000104 0.000000140 0.000001031 8 7 0.000000100 -0.000000413 0.000001632 9 7 -0.000000196 0.000001016 0.000000094 10 6 0.000000035 -0.000000038 0.000000076 11 6 0.000000039 -0.000000094 -0.000000492 12 6 0.000000085 -0.000000566 0.000000367 13 6 0.000000021 0.000000043 -0.000000032 14 6 0.000000080 0.000000289 -0.000000959 15 6 0.000000298 -0.000000272 -0.000000577 16 6 0.000000055 -0.000000413 0.000000063 17 6 -0.000000099 0.000000539 0.000000003 18 6 -0.000000048 -0.000000286 -0.000000693 19 6 0.000000014 -0.000000323 -0.000000185 20 6 -0.000000127 0.000000579 0.000000048 21 6 -0.000000178 -0.000000395 0.000001115 22 6 0.000000220 -0.000000709 -0.000000700 23 6 0.000000079 0.000000174 -0.000000015 24 6 0.000000007 -0.000000031 -0.000000292 25 6 -0.000000501 -0.000000037 0.000001800 26 6 0.000000010 -0.000000306 -0.000000516 27 6 -0.000000092 0.000000535 -0.000000121 28 6 -0.000000027 -0.000000091 -0.000000082 29 6 -0.000000322 0.000000761 -0.000000159 30 6 -0.000000118 0.000000501 -0.000000111 31 6 0.000000267 0.000000940 -0.000000207 32 1 0.000000148 -0.000000473 -0.000000670 33 1 0.000000004 -0.000000448 0.000000456 34 1 0.000000019 -0.000000854 0.000000313 35 1 0.000000023 0.000000663 -0.000000791 36 1 0.000000048 0.000000446 -0.000000930 37 1 0.000000130 0.000000215 -0.000001300 38 1 -0.000000130 0.000000539 0.000000566 39 1 -0.000000090 0.000000849 0.000000154 40 1 0.000000117 -0.000000663 -0.000000222 41 1 -0.000000118 0.000000955 0.000000125 42 1 0.000000011 -0.000001040 0.000001116 43 1 0.000000219 -0.000001097 -0.000000592 44 1 -0.000000258 0.000000271 0.000001925 45 1 0.000000176 -0.000000681 -0.000000592 46 1 0.000000001 0.000000699 -0.000000103 47 1 0.000000126 -0.000000193 -0.000000375 48 1 -0.000000137 0.000001219 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000073 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 119 181 DE= -5.55D-11 DEPred=-3.57D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00327 0.00348 0.00507 0.00686 Eigenvalues --- 0.00974 0.01118 0.01237 0.01585 0.01810 Eigenvalues --- 0.01866 0.02006 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02494 0.02543 Eigenvalues --- 0.02742 0.02974 0.03302 0.03988 0.04978 Eigenvalues --- 0.05185 0.05313 0.05495 0.05609 0.05690 Eigenvalues --- 0.05861 0.06201 0.06607 0.06820 0.07774 Eigenvalues --- 0.08410 0.08564 0.09051 0.09462 0.12738 Eigenvalues --- 0.14247 0.15493 0.15825 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16039 Eigenvalues --- 0.16074 0.16148 0.16242 0.17008 0.17742 Eigenvalues --- 0.18250 0.19851 0.21957 0.22051 0.22258 Eigenvalues --- 0.22912 0.23177 0.23441 0.24141 0.24261 Eigenvalues --- 0.24539 0.24906 0.24945 0.25139 0.25449 Eigenvalues --- 0.25759 0.26045 0.26531 0.27492 0.27880 Eigenvalues --- 0.28968 0.29430 0.29841 0.30899 0.32222 Eigenvalues --- 0.32823 0.33049 0.34497 0.34646 0.34723 Eigenvalues --- 0.34793 0.34967 0.35123 0.35264 0.35486 Eigenvalues --- 0.35546 0.35596 0.35637 0.35678 0.35731 Eigenvalues --- 0.35897 0.35942 0.36054 0.36126 0.36601 Eigenvalues --- 0.38358 0.41276 0.42849 0.42990 0.43120 Eigenvalues --- 0.43661 0.44723 0.45881 0.46536 0.46952 Eigenvalues --- 0.47372 0.47464 0.47971 0.48184 0.49002 Eigenvalues --- 0.49732 0.50071 0.51652 0.52417 0.52939 Eigenvalues --- 0.53905 0.55218 0.56763 0.59753 0.63811 Eigenvalues --- 0.66348 0.71757 1.31016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.52464471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47952 0.52048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 -0.00000 0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 0.00000 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D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.869022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759723 2.566671 2 9 0 -3.543451 -1.055015 1.754646 3 9 0 -7.013403 -1.082260 -1.381420 4 8 0 -0.862328 0.244488 -1.287205 5 7 0 -2.099032 2.037831 0.691490 6 7 0 1.536903 -1.035413 0.247051 7 7 0 -1.809556 2.731374 -0.433510 8 7 0 -3.459861 3.749813 0.707993 9 7 0 8.612175 1.017415 -1.643667 10 6 0 -1.548992 -0.227373 -0.153781 11 6 0 -0.892897 -1.582422 0.254269 12 6 0 -1.400890 0.801087 0.990624 13 6 0 -3.031318 -0.457727 -0.478491 14 6 0 -0.803446 -2.536937 -0.940212 15 6 0 0.470512 -1.411102 0.874470 16 6 0 -3.957857 -0.859284 0.478593 17 6 0 -3.517289 -0.278524 -1.772416 18 6 0 2.641099 -0.991996 1.073311 19 6 0 -5.295856 -1.076206 0.211065 20 6 0 -4.853212 -0.484081 -2.093826 21 6 0 -3.086829 2.660104 1.352032 22 6 0 2.395867 -1.350530 2.367412 23 6 0 -5.720537 -0.879304 -1.091557 24 6 0 3.935184 -0.570504 0.506052 25 6 0 -2.652991 3.745243 -0.378274 26 6 0 5.119440 -0.637641 1.247366 27 6 0 3.985959 -0.089377 -0.805808 28 6 0 6.322555 -0.229868 0.699567 29 6 0 5.185192 0.320026 -1.363229 30 6 0 6.361202 0.252933 -0.611910 31 6 0 7.606803 0.676007 -1.183754 32 1 0 -1.543580 -2.021499 1.015021 33 1 0 -0.341154 1.025307 1.121053 34 1 0 -1.805795 0.414221 1.924127 35 1 0 -0.140023 -2.123274 -1.698987 36 1 0 -1.788607 -2.697626 -1.382196 37 1 0 -0.408840 -3.503371 -0.619120 38 1 0 -1.035540 1.201922 -1.363729 39 1 0 -2.814118 0.022696 -2.538477 40 1 0 -5.978579 -1.386721 0.991343 41 1 0 -5.223738 -0.343246 -3.101758 42 1 0 -3.491597 2.291178 2.283632 43 1 0 3.081602 -1.391232 3.199724 44 1 0 -2.680983 4.504533 -1.146545 45 1 0 5.108601 -1.019367 2.261945 46 1 0 3.068361 -0.041317 -1.378733 47 1 0 7.236041 -0.286082 1.280161 48 1 0 5.216744 0.693662 -2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629858 4.257932 6.293239 0.000000 5 N 5.098616 3.575240 6.179237 2.942916 0.000000 6 N 2.557510 5.299360 8.704127 3.122242 4.781462 7 N 5.972398 4.704377 6.520917 2.794752 1.352932 8 N 7.172561 4.918216 6.351554 4.797426 2.187009 9 N 9.349650 12.790729 15.768199 9.512660 11.010185 10 C 3.871289 2.881831 5.665485 1.406702 2.479552 11 C 2.836173 3.091072 6.355016 2.390539 3.840854 12 C 3.691019 2.935883 6.377608 2.405900 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909609 14 C 3.909407 4.118979 6.393303 2.803604 5.026878 15 C 1.748577 4.124731 7.823436 3.031547 4.304785 16 C 5.218957 1.355860 3.584093 3.730771 3.448744 17 C 6.256454 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222286 9.962091 4.401696 5.638660 19 C 6.514869 2.335384 2.342223 4.862634 4.488621 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970948 3.764666 6.074128 4.212977 1.341372 22 C 1.717605 5.978152 10.132130 5.149382 5.873144 23 C 7.476088 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597613 11.121870 5.186146 6.576440 25 C 7.105450 5.327734 6.582118 4.035829 2.089622 26 C 4.709789 8.687762 12.422322 6.556199 7.718386 27 C 4.970124 8.011266 11.059073 4.883553 6.617706 28 C 6.082374 9.956512 13.524232 7.469594 8.721563 29 C 6.287467 9.370223 12.278943 6.048469 7.760969 30 C 6.764311 10.267106 13.463096 7.255032 8.744157 31 C 8.194884 11.660136 14.726879 8.480748 9.978694 32 H 2.772963 2.341072 6.045168 3.301370 4.109910 33 H 3.318789 3.870902 7.431225 2.584764 2.073611 34 H 3.408553 2.281847 6.347068 3.351357 2.059488 35 H 4.370565 4.965086 6.959016 2.509499 5.183329 36 H 4.781772 3.951889 5.468811 3.085944 5.178909 37 H 3.809018 4.631954 7.075530 3.833854 5.939644 38 H 5.231703 4.594306 6.399426 0.975981 2.460424 39 H 6.470616 4.486010 4.493740 2.329025 3.873604 40 H 6.910536 2.573424 2.606446 5.833408 5.183470 41 H 8.348628 5.187932 2.590097 4.760245 5.460957 42 H 5.864592 3.388144 6.100476 4.883940 2.130337 43 H 2.453821 6.789154 11.090151 6.193762 6.699902 44 H 8.045475 6.330034 7.073703 4.634142 3.130760 45 H 4.441693 8.666984 12.657845 7.060155 7.985159 46 H 4.893055 7.386590 10.135361 3.942129 5.942276 47 H 6.784520 10.817294 14.517733 8.512136 9.637982 48 H 7.108815 9.843582 12.398710 6.192865 8.047537 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933866 2.250278 0.000000 9 N 7.605814 10.630834 12.598824 0.000000 10 C 3.215018 2.983341 4.495785 10.344978 0.000000 11 C 2.490622 4.463423 5.935310 10.035324 1.559848 12 C 3.543481 2.433346 3.607523 10.356050 1.545745 13 C 4.661413 3.415420 4.392583 11.794263 1.534859 14 C 3.023475 5.387403 7.021136 10.088716 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556738 16 C 5.502456 4.282518 4.641595 12.885329 2.569405 17 C 5.495086 3.710594 4.731092 12.199178 2.548880 18 C 1.379797 5.995192 7.735627 6.861010 4.432524 19 C 6.832975 5.202637 5.187320 14.186494 3.859096 20 C 6.827681 4.728598 5.264739 13.556319 3.840253 21 C 6.021355 2.196512 1.319623 12.187671 3.601379 22 C 2.309339 6.495590 7.940826 7.767781 4.814541 23 C 7.381509 5.363375 5.456901 14.468207 4.325070 24 C 2.456619 6.692325 8.566948 5.386746 5.534375 25 C 6.387559 1.319986 1.353158 11.659598 4.129272 26 C 3.740779 7.885848 9.651169 4.826643 6.826384 27 C 2.828670 6.456255 8.513002 4.829998 5.574931 28 C 4.874028 8.728348 10.560947 3.505542 7.917668 29 C 4.211916 7.456908 9.528396 3.508449 6.863792 30 C 5.066707 8.540245 10.508263 2.591493 7.937994 31 C 6.466827 9.667224 11.640362 1.157089 9.257727 32 H 3.324382 4.975820 6.088878 10.928998 2.141265 33 H 2.921908 2.735605 4.161716 9.370478 2.157146 34 H 4.010942 3.305702 3.916770 11.028468 2.189815 35 H 2.789728 5.287380 7.162963 9.298816 2.822640 36 H 4.059115 5.511305 6.980792 11.047451 2.769219 37 H 3.259905 6.392848 7.979890 10.142284 3.499807 38 H 3.770642 1.950290 4.081803 9.653539 1.941776 39 H 5.273532 3.574489 4.984773 11.504362 2.711061 40 H 7.560414 6.030727 5.727846 15.020429 4.719814 41 H 7.576271 5.313142 5.863327 13.978910 4.712511 42 H 6.363936 3.225817 2.147385 12.788568 4.007218 43 H 3.351265 7.356609 8.685033 7.736101 5.834634 44 H 7.100962 2.100451 2.148387 11.829731 4.965674 45 H 4.100863 8.318319 9.928664 5.628261 7.126466 46 H 2.444743 5.689933 7.832291 5.650219 4.780698 47 H 5.840291 9.688371 11.446316 3.484483 8.901485 48 H 4.840822 7.570396 9.703642 3.489456 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844196 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918464 18 C 3.675399 4.422631 5.905070 4.278552 2.219603 19 C 4.432175 4.393484 2.446658 4.862193 5.814057 20 C 4.733286 4.804582 2.435015 4.684618 6.165402 21 C 4.900760 2.535537 3.615904 6.121883 5.427472 22 C 3.916007 4.576064 6.192786 4.752214 2.437116 23 C 5.060803 5.081195 2.790246 5.191189 6.517450 24 C 4.939407 5.530801 7.036633 5.330399 3.584172 25 C 5.646420 3.479898 4.221153 6.572852 6.157396 26 C 6.166608 6.682107 8.333415 6.593436 4.727560 27 C 5.211159 5.747890 7.034557 5.380243 4.114445 28 C 7.354621 7.797384 9.430519 7.667551 5.972631 29 C 6.571056 7.010601 8.300524 6.648681 5.498391 30 C 7.532646 7.944726 9.420312 7.695670 6.299093 31 C 8.911414 9.267259 10.721584 9.006364 7.714853 32 H 1.093124 2.826296 2.624752 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141511 2.579863 34 H 2.758332 1.088596 2.834567 4.233023 3.100832 35 H 2.162070 4.168415 3.552921 1.089488 2.739092 36 H 2.173475 4.245185 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769921 3.755745 39 H 3.750590 3.880420 2.126387 3.626151 4.949017 40 H 5.142542 5.073632 3.421957 5.642332 6.450196 41 H 5.617354 5.715877 3.420722 5.387351 7.026748 42 H 5.086879 2.874595 3.923985 6.397658 5.602760 43 H 4.950646 5.457025 7.195032 5.791831 3.496425 44 H 6.496965 4.463366 5.019268 7.290406 7.000796 45 H 6.353406 6.877775 8.607189 6.892686 4.856996 46 H 4.553380 5.128129 6.179800 4.627236 3.701629 47 H 8.295335 8.709900 10.418301 8.638852 6.870418 48 H 7.031989 7.427469 8.542415 6.982343 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729300 4.310801 6.798873 4.487942 4.987980 22 C 6.646711 7.297450 1.365057 7.992977 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798462 1.474481 9.249587 9.165301 25 C 4.861951 4.345267 7.250926 5.529777 5.066683 26 C 9.112489 9.156480 2.509589 10.475908 10.518599 27 C 8.083728 7.567617 2.480818 9.389353 8.941237 28 C 10.302033 10.145718 3.778048 11.659434 11.522389 29 C 9.400980 8.732632 3.759061 10.690193 10.097024 30 C 10.435958 9.960613 4.269542 11.761416 11.335887 31 C 11.783967 11.180477 5.703927 13.095586 12.546951 32 H 2.732623 3.834487 4.309851 3.952151 4.793980 33 H 4.128557 4.489985 3.600781 5.458343 5.742156 34 H 2.888383 4.132013 4.740908 4.163710 5.122269 35 H 4.573334 3.848950 4.086571 5.597076 5.005697 36 H 3.398188 2.998777 5.344248 4.179507 3.846817 37 H 4.559791 4.625168 4.298076 5.519353 5.571652 38 H 4.022768 2.918531 4.926471 5.081352 4.236776 39 H 3.344957 1.082604 6.620725 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832448 2.164096 8.927919 3.393704 1.083075 42 H 3.660735 4.801620 7.060741 4.346282 5.358936 43 H 7.565812 8.337004 2.207954 8.900175 9.581537 44 H 5.748219 4.895789 7.966439 6.310730 5.522878 45 H 9.241571 9.551486 2.739008 10.604813 10.885631 46 H 7.313445 6.601669 2.664369 8.576630 7.966098 47 H 11.237190 11.178210 4.653450 12.602211 12.552810 48 H 9.734363 8.808967 4.626268 10.970962 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043308 8.835300 0.000000 24 C 7.775678 2.538227 9.791867 0.000000 25 C 2.087990 7.680928 5.595091 7.925387 0.000000 26 C 8.844711 3.029945 11.092072 1.398755 9.069898 27 C 7.889248 3.766726 9.742777 1.398227 7.678720 28 C 9.864794 4.410949 12.192865 2.419302 9.875408 29 C 9.015261 4.948613 10.974840 2.418631 8.610421 30 C 9.945694 5.212613 12.144153 2.795255 9.669875 31 C 11.167838 6.623555 13.418102 4.229659 10.739291 32 H 4.940910 4.218815 4.815521 5.690457 6.035510 33 H 3.203847 3.832662 6.120535 4.605639 3.871772 34 H 2.648080 4.578735 5.108107 5.994953 4.136968 35 H 6.393206 4.854221 5.749658 4.886779 6.519109 36 H 6.153588 5.777893 4.341755 6.391551 6.577658 37 H 7.003248 4.628226 5.943320 5.360809 7.591879 38 H 3.702625 5.675471 5.133691 5.598720 3.171080 39 H 4.708115 7.286798 3.369636 7.427929 4.306948 40 H 4.986894 8.486826 2.159289 9.959138 6.266774 41 H 5.781240 9.433176 2.138943 9.846512 5.544533 42 H 1.080659 6.923242 5.139263 8.155127 3.146953 43 H 7.607682 1.079181 9.805855 2.942459 8.489464 44 H 3.132015 8.509057 6.182848 8.500632 1.080530 45 H 9.029480 2.734907 11.337363 2.159061 9.482329 46 H 7.255419 4.024908 8.833427 2.140989 6.933457 47 H 10.735307 5.073702 13.185214 3.402322 10.807171 48 H 9.313754 5.888650 11.124703 3.401640 8.674832 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384839 33 H 5.709592 4.866130 6.793978 6.099965 6.965723 34 H 7.037279 6.422661 8.245270 7.725897 8.553207 35 H 6.208869 4.685961 7.148634 5.868591 7.006713 36 H 7.673282 6.362452 8.730093 7.598714 8.701640 37 H 6.500620 5.568165 7.600424 6.816543 7.742309 38 H 6.934377 5.214803 7.774881 6.282932 7.495172 39 H 8.815327 7.018244 9.696779 8.090647 9.378229 40 H 11.126217 10.208079 12.358858 11.536324 12.551059 41 H 11.224210 9.494965 12.156473 10.573941 11.864469 42 H 9.154331 8.433595 10.255853 9.616221 10.469778 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644654 8.103593 10.338587 8.912561 10.006150 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282763 3.277209 0.000000 34 H 9.915869 2.613037 1.778631 0.000000 35 H 8.253166 3.057151 4.231624 4.726588 0.000000 36 H 9.984714 2.502766 4.713980 4.540447 1.774279 37 H 9.057402 2.480726 4.851980 4.875153 1.772862 38 H 8.660200 4.038193 2.586021 3.467530 3.459954 39 H 10.528898 4.291893 4.529121 4.591823 3.529974 40 H 13.912171 4.480259 6.133129 4.639570 6.470635 41 H 13.013086 5.771305 6.598840 6.124999 5.566007 42 H 11.739081 4.899319 3.588775 2.548360 6.825078 43 H 6.630671 5.153879 4.677157 5.364090 5.908647 44 H 10.977136 6.968152 4.766740 5.188991 7.119656 45 H 4.581282 6.841827 5.931455 7.069524 6.667506 46 H 4.598915 5.560682 4.360208 5.905405 3.838078 47 H 2.670946 8.953420 7.691485 9.091750 8.164369 48 H 2.672875 8.037526 6.577174 8.241460 6.090499 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804891 0.000000 39 H 3.128707 4.680004 2.435970 0.000000 40 H 4.990794 6.172179 6.056491 4.945695 0.000000 41 H 4.505566 6.271613 4.790542 2.501493 4.290932 42 H 6.420797 7.176779 4.530115 5.371939 4.624071 43 H 6.813192 5.588191 6.670862 8.347793 9.325441 44 H 7.261058 8.340703 3.696199 4.694898 7.081778 45 H 7.979210 6.701713 7.471954 9.321985 11.165793 46 H 5.535895 4.965255 4.288108 5.996054 9.448519 47 H 9.713288 8.508962 8.810412 10.755605 13.263522 48 H 7.846773 7.236283 6.354735 8.060396 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240427 0.000000 43 H 10.477863 7.589882 0.000000 44 H 5.812867 4.161989 9.319736 0.000000 45 H 11.661204 9.215399 2.264164 10.139471 0.000000 46 H 8.474603 7.866798 4.773333 7.333049 4.286454 47 H 13.207974 11.078422 4.708019 11.277688 2.455119 48 H 10.516627 10.006942 6.327838 8.855439 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991085740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3039 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000001020 -0.000000720 2 9 0.000000150 -0.000000868 -0.000000186 3 9 -0.000000088 0.000000186 -0.000000099 4 8 -0.000000068 0.000000496 0.000000010 5 7 -0.000000171 -0.000000372 0.000000994 6 7 0.000000042 -0.000000027 -0.000000515 7 7 0.000000037 0.000000087 0.000001185 8 7 -0.000000329 -0.000000287 0.000001661 9 7 -0.000000189 0.000001002 0.000000081 10 6 0.000000014 -0.000000025 0.000000131 11 6 0.000000023 -0.000000126 -0.000000452 12 6 -0.000000036 -0.000000497 0.000000382 13 6 -0.000000030 0.000000018 -0.000000049 14 6 0.000000080 0.000000317 -0.000000905 15 6 0.000000081 -0.000000252 -0.000000512 16 6 0.000000084 -0.000000344 -0.000000153 17 6 -0.000000121 0.000000499 0.000000032 18 6 0.000000097 -0.000000308 -0.000000399 19 6 -0.000000021 -0.000000357 -0.000000170 20 6 -0.000000064 0.000000597 0.000000075 21 6 0.000000112 -0.000000810 0.000001139 22 6 0.000000145 -0.000000837 -0.000000525 23 6 0.000000139 0.000000191 0.000000003 24 6 0.000000022 0.000000016 -0.000000393 25 6 -0.000000229 -0.000000095 0.000001632 26 6 0.000000118 -0.000000252 -0.000000355 27 6 -0.000000048 0.000000458 -0.000000245 28 6 0.000000045 -0.000000052 -0.000000179 29 6 -0.000000173 0.000000776 -0.000000134 30 6 -0.000000132 0.000000509 -0.000000137 31 6 0.000000110 0.000000892 -0.000000146 32 1 0.000000143 -0.000000449 -0.000000682 33 1 -0.000000027 -0.000000455 0.000000442 34 1 0.000000078 -0.000000826 0.000000279 35 1 0.000000021 0.000000645 -0.000000802 36 1 0.000000077 0.000000462 -0.000000915 37 1 0.000000114 0.000000230 -0.000001300 38 1 -0.000000084 0.000000466 0.000000546 39 1 -0.000000121 0.000000847 0.000000199 40 1 0.000000120 -0.000000673 -0.000000208 41 1 -0.000000125 0.000000959 0.000000129 42 1 -0.000000024 -0.000000992 0.000001076 43 1 0.000000184 -0.000001115 -0.000000671 44 1 -0.000000270 0.000000307 0.000001922 45 1 0.000000166 -0.000000610 -0.000000609 46 1 -0.000000028 0.000000685 -0.000000123 47 1 0.000000095 -0.000000166 -0.000000363 48 1 -0.000000151 0.000001168 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000526 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 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 119 182 DE= -2.18D-11 DEPred=-2.87D-11 R= 7.61D-01 Trust test= 7.61D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00254 0.00327 0.00344 0.00503 0.00688 Eigenvalues --- 0.00971 0.01104 0.01235 0.01585 0.01801 Eigenvalues --- 0.01865 0.02008 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02205 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02483 0.02543 Eigenvalues --- 0.02729 0.02975 0.03291 0.03988 0.04980 Eigenvalues --- 0.05193 0.05312 0.05495 0.05608 0.05690 Eigenvalues --- 0.05861 0.06200 0.06622 0.06838 0.07736 Eigenvalues --- 0.08336 0.08546 0.09004 0.09462 0.12742 Eigenvalues --- 0.14246 0.15493 0.15728 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16038 Eigenvalues --- 0.16063 0.16141 0.16243 0.16978 0.17754 Eigenvalues --- 0.18223 0.19829 0.21959 0.22067 0.22259 Eigenvalues --- 0.22903 0.23179 0.23417 0.24150 0.24266 Eigenvalues --- 0.24519 0.24906 0.24942 0.25131 0.25442 Eigenvalues --- 0.25759 0.26045 0.26536 0.27489 0.27828 Eigenvalues --- 0.28961 0.29431 0.29839 0.30855 0.32232 Eigenvalues --- 0.32820 0.33055 0.34499 0.34647 0.34722 Eigenvalues --- 0.34793 0.34965 0.35123 0.35274 0.35482 Eigenvalues --- 0.35544 0.35595 0.35634 0.35673 0.35731 Eigenvalues --- 0.35888 0.35942 0.36054 0.36125 0.36587 Eigenvalues --- 0.38373 0.41215 0.42843 0.42990 0.43118 Eigenvalues --- 0.43658 0.44718 0.45865 0.46541 0.46949 Eigenvalues --- 0.47369 0.47395 0.47973 0.48178 0.48977 Eigenvalues --- 0.49719 0.50065 0.51561 0.52418 0.52947 Eigenvalues --- 0.53922 0.55190 0.56765 0.59715 0.63820 Eigenvalues --- 0.66367 0.71846 1.30911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.34709653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53572232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 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1.09651 -0.00000 0.00000 -0.00001 -0.00001 1.09651 D12 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12425 D13 2.11075 -0.00000 0.00000 -0.00001 -0.00001 2.11074 D14 -2.08582 -0.00000 0.00000 -0.00001 -0.00001 -2.08583 D15 -0.02339 -0.00000 0.00000 -0.00001 -0.00001 -0.02340 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D19 0.03582 0.00000 0.00000 0.00000 0.00000 0.03582 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 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0.00001 0.00001 -2.15827 D66 0.95695 -0.00000 0.00000 0.00000 0.00000 0.95696 D67 -0.09074 0.00000 0.00000 0.00001 0.00001 -0.09073 D68 3.02449 -0.00000 0.00000 0.00000 0.00000 3.02449 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02257 -0.00000 0.00000 -0.00002 -0.00002 -3.02259 D90 0.11998 -0.00000 0.00000 -0.00003 -0.00003 0.11996 D91 0.12573 -0.00000 0.00000 -0.00003 -0.00003 0.12570 D92 -3.01491 -0.00000 0.00000 -0.00003 -0.00003 -3.01494 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00000 -0.00000 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.301126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759736 2.566665 2 9 0 -3.543449 -1.055019 1.754645 3 9 0 -7.013404 -1.082255 -1.381418 4 8 0 -0.862329 0.244491 -1.287205 5 7 0 -2.099032 2.037831 0.691494 6 7 0 1.536902 -1.035410 0.247050 7 7 0 -1.809550 2.731378 -0.433502 8 7 0 -3.459867 3.749808 0.707992 9 7 0 8.612177 1.017412 -1.643668 10 6 0 -1.548992 -0.227371 -0.153781 11 6 0 -0.892897 -1.582421 0.254267 12 6 0 -1.400890 0.801087 0.990626 13 6 0 -3.031318 -0.457725 -0.478490 14 6 0 -0.803447 -2.536935 -0.940215 15 6 0 0.470512 -1.411102 0.874468 16 6 0 -3.957856 -0.859285 0.478593 17 6 0 -3.517290 -0.278518 -1.772414 18 6 0 2.641100 -0.991998 1.073310 19 6 0 -5.295855 -1.076206 0.211065 20 6 0 -4.853213 -0.484074 -2.093824 21 6 0 -3.086835 2.660098 1.352030 22 6 0 2.395868 -1.350541 2.367408 23 6 0 -5.720538 -0.879300 -1.091555 24 6 0 3.935185 -0.570503 0.506052 25 6 0 -2.652990 3.745244 -0.378269 26 6 0 5.119437 -0.637618 1.247374 27 6 0 3.985963 -0.089398 -0.805816 28 6 0 6.322553 -0.229846 0.699575 29 6 0 5.185196 0.320005 -1.363238 30 6 0 6.361203 0.252932 -0.611910 31 6 0 7.606804 0.676005 -1.183754 32 1 0 -1.543580 -2.021498 1.015019 33 1 0 -0.341154 1.025307 1.121055 34 1 0 -1.805795 0.414219 1.924128 35 1 0 -0.140024 -2.123272 -1.698990 36 1 0 -1.788609 -2.697622 -1.382199 37 1 0 -0.408842 -3.503369 -0.619124 38 1 0 -1.035536 1.201927 -1.363725 39 1 0 -2.814120 0.022704 -2.538475 40 1 0 -5.978578 -1.386724 0.991344 41 1 0 -5.223741 -0.343236 -3.101755 42 1 0 -3.491609 2.291168 2.283627 43 1 0 3.081604 -1.391252 3.199718 44 1 0 -2.680979 4.504535 -1.146538 45 1 0 5.108595 -1.019325 2.261960 46 1 0 3.068369 -0.041353 -1.378747 47 1 0 7.236035 -0.286043 1.280176 48 1 0 5.216751 0.693624 -2.380248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629861 4.257932 6.293239 0.000000 5 N 5.098624 3.575241 6.179235 2.942916 0.000000 6 N 2.557510 5.299358 8.704128 3.122242 4.781460 7 N 5.972403 4.704381 6.520923 2.794753 1.352932 8 N 7.172571 4.918214 6.351542 4.797423 2.187009 9 N 9.349651 12.790729 15.768201 9.512662 11.010188 10 C 3.871292 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691026 2.935883 6.377607 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118976 6.393302 2.803604 5.026878 15 C 1.748576 4.124729 7.823436 3.031548 4.304786 16 C 5.218959 1.355860 3.584093 3.730771 3.448744 17 C 6.256457 3.611619 3.608557 2.749143 3.667121 18 C 2.536731 6.222285 9.962092 4.401698 5.638661 19 C 6.514869 2.335384 2.342224 4.862635 4.488621 20 C 7.391057 4.105140 2.351971 4.136254 4.658703 21 C 5.970958 3.764663 6.074116 4.212974 1.341372 22 C 1.717605 5.978152 10.132131 5.149385 5.873149 23 C 7.476089 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597611 11.121871 5.186147 6.576440 25 C 7.105457 5.327735 6.582117 4.035827 2.089622 26 C 4.709789 8.687758 12.422321 6.556197 7.718375 27 C 4.970125 8.011269 11.059076 4.883559 6.617719 28 C 6.082374 9.956509 13.524232 7.469592 8.721554 29 C 6.287467 9.370226 12.278946 6.048474 7.760981 30 C 6.764312 10.267105 13.463097 7.255033 8.744158 31 C 8.194885 11.660136 14.726881 8.480750 9.978696 32 H 2.772962 2.341069 6.045168 3.301370 4.109909 33 H 3.318797 3.870902 7.431225 2.584766 2.073611 34 H 3.408560 2.281846 6.347066 3.351358 2.059488 35 H 4.370563 4.965084 6.959017 2.509500 5.183330 36 H 4.781768 3.951886 5.468811 3.085943 5.178908 37 H 3.809012 4.631950 7.075529 3.833854 5.939644 38 H 5.231705 4.594308 6.399430 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910536 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760245 5.460954 42 H 5.864604 3.388137 6.100457 4.883937 2.130337 43 H 2.453821 6.789154 11.090152 6.193767 6.699910 44 H 8.045481 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666977 12.657844 7.060151 7.985139 46 H 4.893056 7.386596 10.135365 3.942140 5.942301 47 H 6.784520 10.817288 14.517732 8.512133 9.637967 48 H 7.108816 9.843586 12.398713 6.192873 8.047557 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933865 2.250279 0.000000 9 N 7.605814 10.630832 12.598832 0.000000 10 C 3.215017 2.983343 4.495781 10.344980 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543480 2.433346 3.607523 10.356052 1.545744 13 C 4.661413 3.415424 4.392576 11.794264 1.534859 14 C 3.023477 5.387404 7.021132 10.088717 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502455 4.282523 4.641589 12.885330 2.569405 17 C 5.495087 3.710598 4.731081 12.199180 2.548880 18 C 1.379797 5.995190 7.735630 6.861011 4.432524 19 C 6.832975 5.202643 5.187311 14.186495 3.859096 20 C 6.827682 4.728603 5.264726 13.556321 3.840253 21 C 6.021354 2.196512 1.319623 12.187679 3.601376 22 C 2.309339 6.495592 7.940835 7.767782 4.814543 23 C 7.381509 5.363381 5.456889 14.468209 4.325069 24 C 2.456619 6.692321 8.566952 5.386746 5.534375 25 C 6.387556 1.319986 1.353158 11.659601 4.129271 26 C 3.740780 7.885832 9.651160 4.826644 6.826381 27 C 2.828668 6.456266 8.513020 4.829998 5.574936 28 C 4.874029 8.728334 10.560940 3.505542 7.917666 29 C 4.211915 7.456917 9.528414 3.508449 6.863796 30 C 5.066707 8.540242 10.508269 2.591493 7.937995 31 C 6.466827 9.667221 11.640369 1.157089 9.257728 32 H 3.324383 4.975821 6.088875 10.928998 2.141265 33 H 2.921906 2.735602 4.161718 9.370480 2.157146 34 H 4.010940 3.305702 3.916771 11.028471 2.189815 35 H 2.789731 5.287382 7.162960 9.298816 2.822641 36 H 4.059117 5.511308 6.980785 11.047452 2.769218 37 H 3.259909 6.392849 7.979885 10.142285 3.499807 38 H 3.770638 1.950291 4.081801 9.653537 1.941776 39 H 5.273533 3.574491 4.984761 11.504364 2.711061 40 H 7.560413 6.030733 5.727839 15.020429 4.719814 41 H 7.576272 5.313146 5.863312 13.978913 4.712511 42 H 6.363937 3.225817 2.147385 12.788578 4.007213 43 H 3.351265 7.356614 8.685047 7.736103 5.834638 44 H 7.100958 2.100451 2.148387 11.829732 4.965672 45 H 4.100866 8.318294 9.928645 5.628261 7.126461 46 H 2.444740 5.689958 7.832321 5.650219 4.780707 47 H 5.840292 9.688351 11.446302 3.484483 8.901481 48 H 4.840820 7.570415 9.703669 3.489457 7.181968 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480142 17 C 3.563010 3.644048 1.393744 3.627388 4.918465 18 C 3.675400 4.422632 5.905071 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862192 5.814057 20 C 4.733287 4.804582 2.435015 4.684619 6.165403 21 C 4.900757 2.535537 3.615896 6.121879 5.427472 22 C 3.916007 4.576069 6.192787 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939407 5.530801 7.036633 5.330401 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166609 6.682099 8.333413 6.593444 4.727561 27 C 5.211159 5.747900 7.034561 5.380237 4.114444 28 C 7.354622 7.797378 9.430518 7.667558 5.972632 29 C 6.571055 7.010610 8.300528 6.648677 5.498391 30 C 7.532646 7.944727 9.420313 7.695671 6.299093 31 C 8.911415 9.267261 10.721585 9.006365 7.714853 32 H 1.093124 2.826295 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579864 34 H 2.758331 1.088596 2.834567 4.233022 3.100832 35 H 2.162071 4.168416 3.552921 1.089489 2.739092 36 H 2.173475 4.245184 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769922 3.755743 39 H 3.750591 3.880419 2.126387 3.626154 4.949019 40 H 5.142541 5.073632 3.421957 5.642330 6.450195 41 H 5.617355 5.715876 3.420722 5.387353 7.026749 42 H 5.086875 2.874595 3.923974 6.397652 5.602762 43 H 4.950645 5.457032 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290405 7.000795 45 H 6.353409 6.877760 8.607186 6.892699 4.856998 46 H 4.553378 5.128149 6.179807 4.627223 3.701628 47 H 8.295337 8.709889 10.418298 8.638861 6.870419 48 H 7.031988 7.427484 8.542420 6.982334 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729293 4.310790 6.798877 4.487933 4.987967 22 C 6.646711 7.297452 1.365057 7.992977 8.555848 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798464 1.474481 9.249587 9.165302 25 C 4.861952 4.345263 7.250926 5.529777 5.066679 26 C 9.112487 9.156480 2.509589 10.475906 10.518599 27 C 8.083731 7.567621 2.480818 9.389356 8.941240 28 C 10.302031 10.145718 3.778048 11.659433 11.522389 29 C 9.400983 8.732636 3.759061 10.690196 10.097028 30 C 10.435958 9.960614 4.269542 11.761416 11.335889 31 C 11.783967 11.180479 5.703928 13.095587 12.546954 32 H 2.732622 3.834487 4.309851 3.952150 4.793980 33 H 4.128557 4.489985 3.600783 5.458343 5.742156 34 H 2.888382 4.132012 4.740908 4.163709 5.122268 35 H 4.573333 3.848952 4.086572 5.597076 5.005699 36 H 3.398186 2.998778 5.344249 4.179505 3.846818 37 H 4.559788 4.625169 4.298077 5.519351 5.571653 38 H 4.022771 2.918535 4.926469 5.081356 4.236780 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660722 4.801606 7.060748 4.346266 5.358919 43 H 7.565813 8.337007 2.207954 8.900176 9.581539 44 H 5.748220 4.895788 7.966438 6.310732 5.522877 45 H 9.241566 9.551484 2.739009 10.604810 10.885631 46 H 7.313451 6.601676 2.664370 8.576635 7.966103 47 H 11.237186 11.178209 4.653450 12.602208 12.552809 48 H 9.734368 8.808972 4.626269 10.970966 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868497 0.000000 23 C 5.043296 8.835300 0.000000 24 C 7.775682 2.538228 9.791868 0.000000 25 C 2.087989 7.680933 5.595090 7.925386 0.000000 26 C 8.844704 3.029944 11.092071 1.398755 9.069885 27 C 7.889265 3.766727 9.742779 1.398227 7.678735 28 C 9.864788 4.410949 12.192865 2.419302 9.875396 29 C 9.015277 4.948615 10.974843 2.418631 8.610435 30 C 9.945699 5.212614 12.144154 2.795255 9.669876 31 C 11.167845 6.623556 13.418104 4.229659 10.739293 32 H 4.940906 4.218814 4.815521 5.690457 6.035508 33 H 3.203850 3.832668 6.120534 4.605639 3.871772 34 H 2.648081 4.578739 5.108105 5.994954 4.136968 35 H 6.393203 4.854220 5.749659 4.886781 6.519109 36 H 6.153581 5.777891 4.341755 6.391552 6.577655 37 H 7.003244 4.628223 5.943319 5.360811 7.591877 38 H 3.702623 5.675472 5.133695 5.598717 3.171079 39 H 4.708105 7.286801 3.369636 7.427931 4.306943 40 H 4.986886 8.486826 2.159289 9.959137 6.266775 41 H 5.781226 9.433178 2.138943 9.846514 5.544529 42 H 1.080659 6.923255 5.139245 8.155133 3.146952 43 H 7.607696 1.079181 9.805857 2.942459 8.489473 44 H 3.132014 8.509061 6.182849 8.500629 1.080530 45 H 9.029463 2.734906 11.337362 2.159061 9.482306 46 H 7.255448 4.024911 8.833431 2.140989 6.933485 47 H 10.735295 5.073702 13.185213 3.402323 10.807152 48 H 9.313778 5.888652 11.124707 3.401640 8.674856 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133865 8.073758 7.511004 8.384840 33 H 5.709582 4.866143 6.793971 6.099976 6.965725 34 H 7.037272 6.422670 8.245265 7.725905 8.553208 35 H 6.208877 4.685955 7.148641 5.868586 7.006714 36 H 7.673289 6.362447 8.730100 7.598710 8.701641 37 H 6.500632 5.568157 7.600434 6.816536 7.742311 38 H 6.934368 5.214809 7.774873 6.282937 7.495170 39 H 8.815328 7.018248 9.696780 8.090651 9.378231 40 H 11.126214 10.208081 12.358855 11.536327 12.551059 41 H 11.224211 9.494968 12.156474 10.573945 11.864471 42 H 9.154327 8.433613 10.255852 9.616239 10.469787 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644638 8.103606 10.338573 8.912574 10.006149 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282765 3.277208 0.000000 34 H 9.915871 2.613035 1.778631 0.000000 35 H 8.253167 3.057151 4.231626 4.726588 0.000000 36 H 9.984714 2.502766 4.713980 4.540446 1.774279 37 H 9.057404 2.480725 4.851981 4.875152 1.772862 38 H 8.660198 4.038193 2.586019 3.467530 3.459955 39 H 10.528900 4.291894 4.529121 4.591822 3.529977 40 H 13.912171 4.480257 6.133128 4.639568 6.470634 41 H 13.013088 5.771306 6.598840 6.124997 5.566009 42 H 11.739091 4.899313 3.588780 2.548361 6.825074 43 H 6.630673 5.153878 4.677165 5.364096 5.908645 44 H 10.977136 6.968150 4.766738 5.188991 7.119655 45 H 4.581282 6.841831 5.931437 7.069510 6.667520 46 H 4.598915 5.560680 4.360232 5.905422 3.838063 47 H 2.670947 8.953422 7.691473 9.091740 8.164379 48 H 2.672875 8.037525 6.577192 8.241473 6.090489 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804892 0.000000 39 H 3.128709 4.680006 2.435973 0.000000 40 H 4.990792 6.172175 6.056494 4.945695 0.000000 41 H 4.505568 6.271615 4.790546 2.501493 4.290932 42 H 6.420788 7.176774 4.530113 5.371926 4.624057 43 H 6.813189 5.588186 6.670865 8.347796 9.325441 44 H 7.261056 8.340702 3.696198 4.694894 7.081781 45 H 7.979222 6.701734 7.471940 9.321985 11.165789 46 H 5.535884 4.965237 4.288124 5.996061 9.448523 47 H 9.713298 8.508977 8.810400 10.755605 13.263518 48 H 7.846765 7.236270 6.354745 8.060401 11.875642 41 42 43 44 45 41 H 0.000000 42 H 6.240409 0.000000 43 H 10.477866 7.589899 0.000000 44 H 5.812864 4.161989 9.319744 0.000000 45 H 11.661205 9.215386 2.264158 10.139445 0.000000 46 H 8.474608 7.866826 4.773337 7.333078 4.286455 47 H 13.207975 11.078415 4.708017 11.277666 2.455118 48 H 10.516631 10.006968 6.327842 8.855463 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990421924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000916 -0.000000694 2 9 0.000000113 -0.000000853 -0.000000216 3 9 -0.000000037 0.000000203 -0.000000081 4 8 -0.000000100 0.000000467 0.000000191 5 7 -0.000000017 -0.000000284 0.000000876 6 7 0.000000056 -0.000000099 -0.000000407 7 7 -0.000000287 0.000000023 0.000001168 8 7 -0.000000082 -0.000000350 0.000001706 9 7 -0.000000055 0.000001075 0.000000025 10 6 -0.000000023 -0.000000036 0.000000075 11 6 0.000000106 -0.000000129 -0.000000546 12 6 0.000000001 -0.000000451 0.000000378 13 6 -0.000000018 0.000000044 -0.000000022 14 6 0.000000066 0.000000306 -0.000000914 15 6 0.000000090 -0.000000347 -0.000000536 16 6 0.000000133 -0.000000354 -0.000000140 17 6 -0.000000044 0.000000521 0.000000115 18 6 0.000000164 -0.000000280 -0.000000456 19 6 0.000000013 -0.000000332 -0.000000152 20 6 -0.000000061 0.000000577 0.000000046 21 6 -0.000000072 -0.000000742 0.000001206 22 6 0.000000148 -0.000000791 -0.000000627 23 6 -0.000000006 0.000000147 -0.000000026 24 6 0.000000050 -0.000000036 -0.000000357 25 6 -0.000000124 -0.000000067 0.000001560 26 6 0.000000089 -0.000000270 -0.000000509 27 6 -0.000000009 0.000000539 -0.000000143 28 6 0.000000037 0.000000042 -0.000000513 29 6 0.000000055 0.000000798 0.000000035 30 6 0.000000017 0.000000552 -0.000000154 31 6 -0.000000359 0.000000693 0.000000074 32 1 0.000000139 -0.000000473 -0.000000674 33 1 -0.000000007 -0.000000460 0.000000446 34 1 0.000000068 -0.000000836 0.000000273 35 1 0.000000021 0.000000651 -0.000000777 36 1 0.000000061 0.000000443 -0.000000936 37 1 0.000000137 0.000000209 -0.000001313 38 1 -0.000000128 0.000000484 0.000000549 39 1 -0.000000115 0.000000847 0.000000171 40 1 0.000000109 -0.000000662 -0.000000232 41 1 -0.000000129 0.000000949 0.000000135 42 1 -0.000000014 -0.000001039 0.000001122 43 1 0.000000217 -0.000001084 -0.000000629 44 1 -0.000000283 0.000000333 0.000001899 45 1 0.000000143 -0.000000706 -0.000000587 46 1 -0.000000089 0.000000714 -0.000000105 47 1 0.000000041 -0.000000213 -0.000000425 48 1 -0.000000158 0.000001196 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000527 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 0.000000064 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 119 183 DE= 2.23D-11 DEPred=-5.30D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00145 0.00327 0.00354 0.00513 0.00689 Eigenvalues --- 0.00980 0.01135 0.01237 0.01586 0.01820 Eigenvalues --- 0.01868 0.02004 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02306 Eigenvalues --- 0.02308 0.02321 0.02386 0.02503 0.02543 Eigenvalues --- 0.02766 0.02975 0.03329 0.03987 0.04978 Eigenvalues --- 0.05182 0.05317 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06206 0.06602 0.06831 0.07823 Eigenvalues --- 0.08514 0.08609 0.09077 0.09462 0.12738 Eigenvalues --- 0.14251 0.15493 0.15863 0.15988 0.16003 Eigenvalues --- 0.16003 0.16005 0.16024 0.16029 0.16038 Eigenvalues --- 0.16081 0.16152 0.16242 0.17015 0.17794 Eigenvalues --- 0.18263 0.19885 0.21953 0.22038 0.22257 Eigenvalues --- 0.22918 0.23181 0.23438 0.24163 0.24262 Eigenvalues --- 0.24538 0.24906 0.24949 0.25140 0.25453 Eigenvalues --- 0.25759 0.26045 0.26526 0.27475 0.27922 Eigenvalues --- 0.28988 0.29434 0.29854 0.30963 0.32266 Eigenvalues --- 0.32841 0.33066 0.34502 0.34647 0.34723 Eigenvalues --- 0.34793 0.34969 0.35123 0.35269 0.35483 Eigenvalues --- 0.35545 0.35599 0.35639 0.35675 0.35731 Eigenvalues --- 0.35893 0.35942 0.36080 0.36127 0.36612 Eigenvalues --- 0.38378 0.41355 0.42941 0.43011 0.43134 Eigenvalues --- 0.43662 0.44717 0.45869 0.46541 0.46949 Eigenvalues --- 0.47370 0.47489 0.47981 0.48176 0.49023 Eigenvalues --- 0.49723 0.50067 0.51584 0.52418 0.52971 Eigenvalues --- 0.53985 0.55250 0.56769 0.59727 0.63855 Eigenvalues --- 0.66362 0.72121 1.31149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.13643684D-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: 0.23634 0.76366 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 3.30433 -0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 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1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A55 2.14357 0.00000 -0.00000 0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 0.00000 2.21025 A57 1.92387 0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 -0.00000 0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 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-0.00000 0.00339 D25 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 0.00000 -0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24611 0.00000 0.00000 0.00000 0.00000 1.24611 D36 1.19603 -0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92357 -0.00000 0.00000 0.00000 0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 0.00000 0.00000 -3.05642 D43 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0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000011 0.000004 NO Predicted change in Energy=-2.437411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759728 2.566668 2 9 0 -3.543448 -1.055016 1.754647 3 9 0 -7.013404 -1.082259 -1.381416 4 8 0 -0.862329 0.244488 -1.287207 5 7 0 -2.099031 2.037832 0.691490 6 7 0 1.536902 -1.035412 0.247051 7 7 0 -1.809553 2.731375 -0.433510 8 7 0 -3.459862 3.749811 0.707990 9 7 0 8.612176 1.017416 -1.643665 10 6 0 -1.548992 -0.227372 -0.153782 11 6 0 -0.892897 -1.582422 0.254268 12 6 0 -1.400889 0.801087 0.990623 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803446 -2.536937 -0.940214 15 6 0 0.470512 -1.411102 0.874469 16 6 0 -3.957856 -0.859285 0.478594 17 6 0 -3.517290 -0.278522 -1.772415 18 6 0 2.641099 -0.991997 1.073311 19 6 0 -5.295855 -1.076207 0.211067 20 6 0 -4.853214 -0.484079 -2.093824 21 6 0 -3.086830 2.660102 1.352029 22 6 0 2.395867 -1.350535 2.367410 23 6 0 -5.720538 -0.879303 -1.091553 24 6 0 3.935184 -0.570504 0.506053 25 6 0 -2.652990 3.745243 -0.378276 26 6 0 5.119439 -0.637637 1.247368 27 6 0 3.985960 -0.089379 -0.805808 28 6 0 6.322555 -0.229864 0.699570 29 6 0 5.185193 0.320024 -1.363229 30 6 0 6.361203 0.252934 -0.611908 31 6 0 7.606803 0.676008 -1.183752 32 1 0 -1.543581 -2.021498 1.015020 33 1 0 -0.341153 1.025308 1.121051 34 1 0 -1.805793 0.414221 1.924127 35 1 0 -0.140024 -2.123274 -1.698988 36 1 0 -1.788608 -2.697625 -1.382197 37 1 0 -0.408841 -3.503371 -0.619122 38 1 0 -1.035538 1.201923 -1.363730 39 1 0 -2.814121 0.022698 -2.538476 40 1 0 -5.978578 -1.386723 0.991346 41 1 0 -5.223742 -0.343243 -3.101755 42 1 0 -3.491599 2.291176 2.283629 43 1 0 3.081602 -1.391239 3.199722 44 1 0 -2.680981 4.504532 -1.146547 45 1 0 5.108599 -1.019361 2.261947 46 1 0 3.068363 -0.041321 -1.378734 47 1 0 7.236040 -0.286076 1.280165 48 1 0 5.216745 0.693658 -2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629860 4.257932 6.293239 0.000000 5 N 5.098619 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299358 8.704127 3.122243 4.781460 7 N 5.972400 4.704379 6.520919 2.794752 1.352932 8 N 7.172565 4.918216 6.351549 4.797425 2.187009 9 N 9.349651 12.790727 15.768201 9.512661 11.010184 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691022 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909609 14 C 3.909405 4.118977 6.393303 2.803604 5.026878 15 C 1.748577 4.124728 7.823436 3.031548 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256455 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222284 9.962091 4.401698 5.638659 19 C 6.514867 2.335384 2.342223 4.862635 4.488622 20 C 7.391055 4.105140 2.351971 4.136255 4.658704 21 C 5.970952 3.764666 6.074123 4.212975 1.341372 22 C 1.717605 5.978149 10.132129 5.149384 5.873146 23 C 7.476087 3.587680 1.340416 4.990329 4.980385 24 C 3.983940 7.597610 11.121871 5.186147 6.576439 25 C 7.105453 5.327735 6.582117 4.035828 2.089622 26 C 4.709789 8.687759 12.422322 6.556200 7.718384 27 C 4.970124 8.011265 11.059075 4.883555 6.617706 28 C 6.082374 9.956509 13.524233 7.469595 8.721561 29 C 6.287467 9.370222 12.278945 6.048471 7.760969 30 C 6.764311 10.267104 13.463097 7.255033 8.744155 31 C 8.194885 11.660134 14.726881 8.480749 9.978693 32 H 2.772962 2.341069 6.045167 3.301370 4.109910 33 H 3.318793 3.870902 7.431225 2.584764 2.073611 34 H 3.408554 2.281847 6.347068 3.351357 2.059488 35 H 4.370564 4.965085 6.959017 2.509499 5.183329 36 H 4.781770 3.951888 5.468812 3.085943 5.178908 37 H 3.809016 4.631952 7.075530 3.833853 5.939644 38 H 5.231704 4.594307 6.399428 0.975981 2.460424 39 H 6.470618 4.486010 4.493740 2.329025 3.873602 40 H 6.910534 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864596 3.388143 6.100469 4.883939 2.130337 43 H 2.453821 6.789151 11.090150 6.193765 6.699904 44 H 8.045477 6.330036 7.073704 4.634141 3.130760 45 H 4.441693 8.666981 12.657844 7.060155 7.985155 46 H 4.893055 7.386589 10.135363 3.942132 5.942278 47 H 6.784520 10.817290 14.517733 8.512137 9.637979 48 H 7.108815 9.843581 12.398712 6.192867 8.047538 6 7 8 9 10 6 N 0.000000 7 N 5.084350 0.000000 8 N 6.933865 2.250279 0.000000 9 N 7.605814 10.630831 12.598824 0.000000 10 C 3.215017 2.983341 4.495783 10.344979 0.000000 11 C 2.490622 4.463423 5.935309 10.035324 1.559848 12 C 3.543480 2.433346 3.607523 10.356049 1.545744 13 C 4.661413 3.415421 4.392580 11.794263 1.534859 14 C 3.023476 5.387403 7.021134 10.088718 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502455 4.282520 4.641593 12.885329 2.569405 17 C 5.495087 3.710595 4.731086 12.199180 2.548880 18 C 1.379797 5.995191 7.735628 6.861010 4.432524 19 C 6.832974 5.202640 5.187317 14.186495 3.859096 20 C 6.827682 4.728600 5.264733 13.556322 3.840253 21 C 6.021354 2.196512 1.319623 12.187671 3.601378 22 C 2.309339 6.495591 7.940829 7.767781 4.814542 23 C 7.381509 5.363377 5.456896 14.468209 4.325069 24 C 2.456619 6.692323 8.566949 5.386746 5.534375 25 C 6.387557 1.319986 1.353158 11.659597 4.129271 26 C 3.740779 7.885844 9.651168 4.826644 6.826383 27 C 2.828670 6.456255 8.513004 4.829998 5.574932 28 C 4.874028 8.728344 10.560946 3.505542 7.917668 29 C 4.211915 7.456907 9.528398 3.508449 6.863792 30 C 5.066707 8.540243 10.508263 2.591493 7.937994 31 C 6.466827 9.667221 11.640362 1.157089 9.257727 32 H 3.324383 4.975820 6.088877 10.928998 2.141265 33 H 2.921905 2.735603 4.161717 9.370476 2.157146 34 H 4.010939 3.305702 3.916771 11.028466 2.189816 35 H 2.789730 5.287380 7.162961 9.298817 2.822640 36 H 4.059116 5.511306 6.980789 11.047453 2.769218 37 H 3.259907 6.392848 7.979888 10.142286 3.499807 38 H 3.770641 1.950290 4.081802 9.653538 1.941776 39 H 5.273534 3.574488 4.984766 11.504365 2.711061 40 H 7.560412 6.030730 5.727844 15.020428 4.719814 41 H 7.576272 5.313143 5.863320 13.978914 4.712511 42 H 6.363935 3.225817 2.147385 12.788568 4.007216 43 H 3.351265 7.356611 8.685038 7.736102 5.834635 44 H 7.100960 2.100451 2.148387 11.829730 4.965673 45 H 4.100864 8.318314 9.928662 5.628261 7.126466 46 H 2.444742 5.689935 7.832294 5.650219 4.780700 47 H 5.840291 9.688367 11.446314 3.484483 8.901485 48 H 4.840821 7.570396 9.703644 3.489456 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082161 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480141 17 C 3.563009 3.644048 1.393744 3.627388 4.918465 18 C 3.675400 4.422630 5.905070 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814056 20 C 4.733286 4.804582 2.435015 4.684619 6.165402 21 C 4.900758 2.535537 3.615901 6.121881 5.427471 22 C 3.916007 4.576065 6.192786 4.752213 2.437116 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939407 5.530800 7.036633 5.330400 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166608 6.682105 8.333415 6.593438 4.727561 27 C 5.211159 5.747890 7.034558 5.380243 4.114445 28 C 7.354621 7.797382 9.430519 7.667553 5.972631 29 C 6.571056 7.010600 8.300525 6.648682 5.498392 30 C 7.532646 7.944724 9.420313 7.695671 6.299093 31 C 8.911415 9.267258 10.721585 9.006366 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579863 34 H 2.758331 1.088596 2.834568 4.233022 3.100831 35 H 2.162070 4.168415 3.552921 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642331 6.450194 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086877 2.874595 3.923981 6.397656 5.602760 43 H 4.950646 5.457027 7.195032 5.791830 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353407 6.877771 8.607189 6.892689 4.856997 46 H 4.553380 5.128130 6.179801 4.627235 3.701629 47 H 8.295336 8.709897 10.418301 8.638854 6.870418 48 H 7.031989 7.427469 8.542416 6.982343 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729298 4.310796 6.798873 4.487939 4.987974 22 C 6.646710 7.297451 1.365057 7.992976 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798464 1.474481 9.249586 9.165302 25 C 4.861952 4.345264 7.250925 5.529777 5.066680 26 C 9.112488 9.156481 2.509589 10.475907 10.518600 27 C 8.083728 7.567619 2.480818 9.389353 8.941239 28 C 10.302032 10.145720 3.778048 11.659434 11.522390 29 C 9.400980 8.732634 3.759061 10.690194 10.097027 30 C 10.435957 9.960615 4.269542 11.761416 11.335890 31 C 11.783966 11.180479 5.703928 13.095586 12.546954 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600781 5.458343 5.742156 34 H 2.888383 4.132013 4.740906 4.163710 5.122269 35 H 4.573333 3.848952 4.086572 5.597076 5.005699 36 H 3.398187 2.998778 5.344248 4.179506 3.846818 37 H 4.559789 4.625169 4.298077 5.519352 5.571653 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660731 4.801614 7.060742 4.346276 5.358929 43 H 7.565810 8.337006 2.207954 8.900174 9.581538 44 H 5.748219 4.895787 7.966438 6.310731 5.522877 45 H 9.241569 9.551487 2.739008 10.604811 10.885632 46 H 7.313446 6.601672 2.664370 8.576631 7.966101 47 H 11.237188 11.178212 4.653450 12.602209 12.552811 48 H 9.734364 8.808970 4.626269 10.970963 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043303 8.835299 0.000000 24 C 7.775678 2.538228 9.791868 0.000000 25 C 2.087990 7.680930 5.595090 7.925386 0.000000 26 C 8.844710 3.029945 11.092072 1.398755 9.069896 27 C 7.889249 3.766726 9.742778 1.398227 7.678721 28 C 9.864792 4.410949 12.192866 2.419302 9.875405 29 C 9.015262 4.948614 10.974842 2.418631 8.610422 30 C 9.945693 5.212613 12.144154 2.795255 9.669874 31 C 11.167838 6.623555 13.418104 4.229659 10.739290 32 H 4.940909 4.218815 4.815520 5.690457 6.035508 33 H 3.203849 3.832664 6.120534 4.605637 3.871772 34 H 2.648081 4.578735 5.108107 5.994951 4.136968 35 H 6.393204 4.854221 5.749659 4.886780 6.519108 36 H 6.153586 5.777892 4.341756 6.391551 6.577656 37 H 7.003246 4.628225 5.943319 5.360810 7.591878 38 H 3.702625 5.675472 5.133693 5.598720 3.171079 39 H 4.708110 7.286800 3.369636 7.427931 4.306944 40 H 4.986892 8.486824 2.159289 9.959136 6.266775 41 H 5.781234 9.433177 2.138943 9.846514 5.544530 42 H 1.080659 6.923246 5.139257 8.155127 3.146953 43 H 7.607686 1.079181 9.805855 2.942459 8.489468 44 H 3.132015 8.509059 6.182848 8.500631 1.080530 45 H 9.029477 2.734907 11.337363 2.159061 9.482326 46 H 7.255422 4.024909 8.833429 2.140989 6.933459 47 H 10.735305 5.073702 13.185214 3.402323 10.807168 48 H 9.313756 5.888651 11.124705 3.401640 8.674833 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709589 4.866129 6.793976 6.099964 6.965721 34 H 7.037276 6.422660 8.245267 7.725896 8.553204 35 H 6.208871 4.685962 7.148637 5.868592 7.006715 36 H 7.673284 6.362453 8.730095 7.598715 8.701641 37 H 6.500623 5.568166 7.600427 6.816543 7.742310 38 H 6.934375 5.214804 7.774880 6.282932 7.495171 39 H 8.815330 7.018247 9.696782 8.090651 9.378232 40 H 11.126215 10.208078 12.358856 11.536324 12.551058 41 H 11.224212 9.494968 12.156475 10.573945 11.864472 42 H 9.154331 8.433597 10.255853 9.616222 10.469779 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644651 8.103593 10.338584 8.912561 10.006149 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282761 3.277209 0.000000 34 H 9.915867 2.613037 1.778631 0.000000 35 H 8.253168 3.057151 4.231624 4.726588 0.000000 36 H 9.984715 2.502766 4.713980 4.540447 1.774279 37 H 9.057404 2.480725 4.851980 4.875153 1.772862 38 H 8.660199 4.038193 2.586020 3.467530 3.459954 39 H 10.528901 4.291893 4.529120 4.591823 3.529977 40 H 13.912170 4.480256 6.133129 4.639570 6.470635 41 H 13.013089 5.771305 6.598840 6.124998 5.566009 42 H 11.739082 4.899317 3.588778 2.548361 6.825076 43 H 6.630671 5.153879 4.677160 5.364090 5.908647 44 H 10.977135 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841828 5.931451 7.069520 6.667509 46 H 4.598915 5.560682 4.360209 5.905405 3.838077 47 H 2.670947 8.953420 7.691482 9.091747 8.164372 48 H 2.672875 8.037526 6.577174 8.241459 6.090499 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804891 0.000000 39 H 3.128708 4.680006 2.435971 0.000000 40 H 4.990793 6.172177 6.056493 4.945695 0.000000 41 H 4.505567 6.271614 4.790545 2.501493 4.290932 42 H 6.420794 7.176777 4.530114 5.371933 4.624067 43 H 6.813191 5.588189 6.670864 8.347795 9.325438 44 H 7.261056 8.340702 3.696198 4.694894 7.081780 45 H 7.979212 6.701717 7.471952 9.321988 11.165790 46 H 5.535895 4.965254 4.288110 5.996058 9.448519 47 H 9.713291 8.508965 8.810410 10.755608 13.263520 48 H 7.846773 7.236283 6.354735 8.060399 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477864 7.589887 0.000000 44 H 5.812864 4.161989 9.319739 0.000000 45 H 11.661205 9.215397 2.264163 10.139468 0.000000 46 H 8.474606 7.866801 4.773334 7.333052 4.286455 47 H 13.207977 11.078421 4.708019 11.277685 2.455119 48 H 10.516631 10.006945 6.327839 8.855441 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991712158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2257 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2401 723. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 -0.000001010 -0.000000691 2 9 0.000000107 -0.000000850 -0.000000239 3 9 -0.000000058 0.000000195 -0.000000091 4 8 -0.000000077 0.000000430 0.000000085 5 7 -0.000000126 -0.000000374 0.000000946 6 7 0.000000091 -0.000000032 -0.000000468 7 7 -0.000000075 0.000000098 0.000001176 8 7 -0.000000179 -0.000000373 0.000001646 9 7 -0.000000099 0.000001037 0.000000036 10 6 0.000000003 -0.000000029 0.000000084 11 6 0.000000061 -0.000000145 -0.000000478 12 6 0.000000002 -0.000000463 0.000000391 13 6 -0.000000007 0.000000037 -0.000000045 14 6 0.000000082 0.000000291 -0.000000930 15 6 0.000000134 -0.000000282 -0.000000487 16 6 0.000000066 -0.000000376 -0.000000052 17 6 -0.000000083 0.000000522 0.000000056 18 6 0.000000065 -0.000000293 -0.000000459 19 6 0.000000045 -0.000000339 -0.000000133 20 6 -0.000000083 0.000000587 0.000000054 21 6 -0.000000003 -0.000000707 0.000001154 22 6 0.000000146 -0.000000817 -0.000000599 23 6 0.000000057 0.000000175 -0.000000032 24 6 0.000000026 -0.000000015 -0.000000357 25 6 -0.000000252 -0.000000039 0.000001662 26 6 0.000000118 -0.000000245 -0.000000414 27 6 -0.000000031 0.000000492 -0.000000235 28 6 0.000000032 -0.000000007 -0.000000278 29 6 -0.000000081 0.000000765 -0.000000082 30 6 -0.000000044 0.000000536 -0.000000180 31 6 -0.000000147 0.000000799 -0.000000014 32 1 0.000000154 -0.000000458 -0.000000687 33 1 -0.000000004 -0.000000458 0.000000456 34 1 0.000000057 -0.000000844 0.000000276 35 1 0.000000023 0.000000652 -0.000000791 36 1 0.000000066 0.000000455 -0.000000925 37 1 0.000000120 0.000000223 -0.000001300 38 1 -0.000000122 0.000000504 0.000000553 39 1 -0.000000104 0.000000850 0.000000171 40 1 0.000000113 -0.000000669 -0.000000225 41 1 -0.000000130 0.000000956 0.000000128 42 1 -0.000000011 -0.000001016 0.000001076 43 1 0.000000209 -0.000001111 -0.000000640 44 1 -0.000000265 0.000000308 0.000001908 45 1 0.000000150 -0.000000629 -0.000000594 46 1 -0.000000042 0.000000677 -0.000000114 47 1 0.000000064 -0.000000167 -0.000000387 48 1 -0.000000155 0.000001160 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000524 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 0.000000017 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 119 184 DE= -4.55D-12 DEPred=-2.44D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00249 0.00326 0.00345 0.00506 0.00687 Eigenvalues --- 0.00978 0.01114 0.01235 0.01585 0.01807 Eigenvalues --- 0.01866 0.02007 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02489 0.02543 Eigenvalues --- 0.02744 0.02975 0.03295 0.03988 0.04978 Eigenvalues --- 0.05195 0.05314 0.05495 0.05609 0.05690 Eigenvalues --- 0.05861 0.06201 0.06619 0.06830 0.07767 Eigenvalues --- 0.08370 0.08547 0.09011 0.09462 0.12741 Eigenvalues --- 0.14248 0.15493 0.15745 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16038 Eigenvalues --- 0.16064 0.16141 0.16243 0.16986 0.17769 Eigenvalues --- 0.18225 0.19843 0.21959 0.22063 0.22259 Eigenvalues --- 0.22907 0.23178 0.23420 0.24153 0.24265 Eigenvalues --- 0.24519 0.24907 0.24941 0.25130 0.25444 Eigenvalues --- 0.25759 0.26045 0.26529 0.27477 0.27856 Eigenvalues --- 0.28973 0.29431 0.29846 0.30885 0.32239 Eigenvalues --- 0.32826 0.33058 0.34498 0.34647 0.34722 Eigenvalues --- 0.34793 0.34966 0.35123 0.35273 0.35482 Eigenvalues --- 0.35544 0.35596 0.35636 0.35674 0.35731 Eigenvalues --- 0.35890 0.35942 0.36061 0.36125 0.36592 Eigenvalues --- 0.38378 0.41260 0.42871 0.42994 0.43120 Eigenvalues --- 0.43659 0.44717 0.45866 0.46541 0.46948 Eigenvalues --- 0.47373 0.47403 0.47974 0.48177 0.48977 Eigenvalues --- 0.49720 0.50066 0.51564 0.52418 0.52952 Eigenvalues --- 0.53938 0.55198 0.56765 0.59710 0.63824 Eigenvalues --- 0.66375 0.72023 1.30980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.67698943D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48848557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 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0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000006 0.000004 NO Predicted change in Energy=-1.072040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759736 2.566666 2 9 0 -3.543448 -1.055017 1.754647 3 9 0 -7.013405 -1.082256 -1.381415 4 8 0 -0.862329 0.244488 -1.287207 5 7 0 -2.099030 2.037831 0.691491 6 7 0 1.536902 -1.035411 0.247050 7 7 0 -1.809551 2.731376 -0.433508 8 7 0 -3.459861 3.749811 0.707991 9 7 0 8.612176 1.017418 -1.643664 10 6 0 -1.548992 -0.227372 -0.153782 11 6 0 -0.892897 -1.582423 0.254267 12 6 0 -1.400889 0.801087 0.990623 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803447 -2.536937 -0.940215 15 6 0 0.470512 -1.411103 0.874467 16 6 0 -3.957856 -0.859284 0.478594 17 6 0 -3.517291 -0.278521 -1.772414 18 6 0 2.641099 -0.991999 1.073310 19 6 0 -5.295856 -1.076205 0.211068 20 6 0 -4.853215 -0.484076 -2.093823 21 6 0 -3.086829 2.660101 1.352030 22 6 0 2.395867 -1.350541 2.367408 23 6 0 -5.720538 -0.879301 -1.091553 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652988 3.745243 -0.378273 26 6 0 5.119437 -0.637626 1.247372 27 6 0 3.985961 -0.089389 -0.805812 28 6 0 6.322553 -0.229853 0.699574 29 6 0 5.185194 0.320015 -1.363233 30 6 0 6.361202 0.252935 -0.611908 31 6 0 7.606803 0.676009 -1.183751 32 1 0 -1.543581 -2.021499 1.015019 33 1 0 -0.341152 1.025306 1.121051 34 1 0 -1.805793 0.414220 1.924126 35 1 0 -0.140024 -2.123275 -1.698989 36 1 0 -1.788609 -2.697624 -1.382199 37 1 0 -0.408843 -3.503371 -0.619124 38 1 0 -1.035538 1.201923 -1.363729 39 1 0 -2.814122 0.022700 -2.538476 40 1 0 -5.978578 -1.386721 0.991347 41 1 0 -5.223743 -0.343240 -3.101754 42 1 0 -3.491600 2.291175 2.283629 43 1 0 3.081603 -1.391250 3.199719 44 1 0 -2.680979 4.504533 -1.146544 45 1 0 5.108596 -1.019341 2.261955 46 1 0 3.068366 -0.041339 -1.378741 47 1 0 7.236037 -0.286056 1.280172 48 1 0 5.216748 0.693641 -2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629862 4.257932 6.293239 0.000000 5 N 5.098623 3.575241 6.179236 2.942916 0.000000 6 N 2.557510 5.299357 8.704128 3.122243 4.781459 7 N 5.972403 4.704379 6.520920 2.794753 1.352932 8 N 7.172570 4.918215 6.351548 4.797424 2.187009 9 N 9.349651 12.790727 15.768201 9.512662 11.010183 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691025 2.935883 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909403 4.118977 6.393303 2.803604 5.026878 15 C 1.748576 4.124729 7.823436 3.031549 4.304785 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222284 9.962091 4.401699 5.638659 19 C 6.514868 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658704 21 C 5.970956 3.764665 6.074122 4.212975 1.341372 22 C 1.717605 5.978150 10.132130 5.149386 5.873148 23 C 7.476088 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597610 11.121871 5.186148 6.576438 25 C 7.105457 5.327735 6.582117 4.035828 2.089622 26 C 4.709789 8.687757 12.422321 6.556199 7.718377 27 C 4.970125 8.011267 11.059076 4.883558 6.617711 28 C 6.082374 9.956508 13.524233 7.469594 8.721554 29 C 6.287467 9.370223 12.278946 6.048473 7.760973 30 C 6.764312 10.267103 13.463097 7.255034 8.744154 31 C 8.194885 11.660134 14.726882 8.480750 9.978692 32 H 2.772962 2.341070 6.045167 3.301370 4.109910 33 H 3.318797 3.870902 7.431225 2.584765 2.073611 34 H 3.408558 2.281847 6.347067 3.351357 2.059488 35 H 4.370563 4.965085 6.959019 2.509500 5.183329 36 H 4.781768 3.951888 5.468812 3.085942 5.178908 37 H 3.809013 4.631952 7.075530 3.833854 5.939644 38 H 5.231707 4.594307 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873603 40 H 6.910534 2.573424 2.606446 5.833408 5.183470 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864601 3.388142 6.100466 4.883939 2.130337 43 H 2.453821 6.789152 11.090151 6.193767 6.699908 44 H 8.045481 6.330036 7.073704 4.634141 3.130760 45 H 4.441693 8.666978 12.657844 7.060153 7.985144 46 H 4.893056 7.386592 10.135365 3.942137 5.942288 47 H 6.784520 10.817288 14.517732 8.512135 9.637970 48 H 7.108816 9.843583 12.398714 6.192871 8.047546 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933864 2.250279 0.000000 9 N 7.605814 10.630829 12.598823 0.000000 10 C 3.215017 2.983342 4.495783 10.344979 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543478 2.433346 3.607523 10.356048 1.545744 13 C 4.661413 3.415422 4.392579 11.794263 1.534859 14 C 3.023477 5.387403 7.021134 10.088718 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282521 4.641592 12.885329 2.569405 17 C 5.495088 3.710596 4.731085 12.199180 2.548880 18 C 1.379797 5.995190 7.735628 6.861010 4.432524 19 C 6.832974 5.202641 5.187315 14.186495 3.859096 20 C 6.827682 4.728601 5.264732 13.556322 3.840253 21 C 6.021352 2.196512 1.319623 12.187670 3.601377 22 C 2.309339 6.495593 7.940832 7.767781 4.814543 23 C 7.381509 5.363378 5.456894 14.468209 4.325069 24 C 2.456619 6.692321 8.566948 5.386746 5.534375 25 C 6.387556 1.319986 1.353158 11.659596 4.129271 26 C 3.740780 7.885836 9.651161 4.826643 6.826382 27 C 2.828669 6.456260 8.513010 4.829998 5.574934 28 C 4.874029 8.728337 10.560939 3.505542 7.917666 29 C 4.211915 7.456911 9.528403 3.508449 6.863794 30 C 5.066707 8.540241 10.508262 2.591493 7.937994 31 C 6.466827 9.667219 11.640361 1.157089 9.257727 32 H 3.324383 4.975820 6.088876 10.928998 2.141265 33 H 2.921904 2.735603 4.161717 9.370475 2.157146 34 H 4.010938 3.305702 3.916771 11.028466 2.189815 35 H 2.789731 5.287381 7.162961 9.298818 2.822641 36 H 4.059117 5.511306 6.980788 11.047453 2.769218 37 H 3.259909 6.392848 7.979887 10.142288 3.499807 38 H 3.770640 1.950291 4.081801 9.653538 1.941776 39 H 5.273534 3.574490 4.984766 11.504366 2.711061 40 H 7.560412 6.030731 5.727843 15.020428 4.719814 41 H 7.576273 5.313144 5.863318 13.978915 4.712511 42 H 6.363934 3.225817 2.147385 12.788568 4.007216 43 H 3.351265 7.356615 8.685043 7.736102 5.834637 44 H 7.100958 2.100451 2.148387 11.829728 4.965673 45 H 4.100865 8.318303 9.928649 5.628261 7.126463 46 H 2.444741 5.689946 7.832306 5.650219 4.780704 47 H 5.840292 9.688357 11.446303 3.484483 8.901482 48 H 4.840821 7.570404 9.703654 3.489456 7.181965 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844195 4.480141 17 C 3.563010 3.644048 1.393744 3.627388 4.918465 18 C 3.675400 4.422630 5.905070 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814056 20 C 4.733287 4.804582 2.435015 4.684620 6.165403 21 C 4.900758 2.535537 3.615900 6.121881 5.427472 22 C 3.916007 4.576067 6.192787 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939407 5.530799 7.036633 5.330401 3.584172 25 C 5.646419 3.479898 4.221152 6.572851 6.157396 26 C 6.166609 6.682100 8.333414 6.593442 4.727561 27 C 5.211159 5.747893 7.034560 5.380241 4.114445 28 C 7.354622 7.797377 9.430518 7.667556 5.972631 29 C 6.571056 7.010603 8.300527 6.648680 5.498391 30 C 7.532646 7.944723 9.420313 7.695672 6.299093 31 C 8.911415 9.267257 10.721585 9.006367 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100831 35 H 2.162071 4.168415 3.552922 1.089489 2.739092 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642331 6.450195 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086877 2.874595 3.923980 6.397655 5.602760 43 H 4.950645 5.457030 7.195034 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290405 7.000796 45 H 6.353408 6.877763 8.607187 6.892695 4.856997 46 H 4.553379 5.128139 6.179805 4.627229 3.701628 47 H 8.295337 8.709890 10.418299 8.638859 6.870419 48 H 7.031988 7.427475 8.542418 6.982339 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310794 6.798873 4.487937 4.987973 22 C 6.646710 7.297451 1.365057 7.992976 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798464 1.474481 9.249586 9.165303 25 C 4.861952 4.345265 7.250925 5.529777 5.066680 26 C 9.112487 9.156481 2.509589 10.475906 10.518600 27 C 8.083729 7.567621 2.480818 9.389355 8.941241 28 C 10.302030 10.145719 3.778048 11.659433 11.522390 29 C 9.400981 8.732636 3.759061 10.690195 10.097028 30 C 10.435957 9.960615 4.269542 11.761416 11.335890 31 C 11.783966 11.180479 5.703928 13.095586 12.546954 32 H 2.732622 3.834487 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600781 5.458343 5.742156 34 H 2.888382 4.132013 4.740906 4.163709 5.122268 35 H 4.573334 3.848953 4.086572 5.597077 5.005700 36 H 3.398188 2.998778 5.344249 4.179507 3.846818 37 H 4.559789 4.625169 4.298078 5.519352 5.571653 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660729 4.801612 7.060743 4.346274 5.358927 43 H 7.565811 8.337007 2.207954 8.900175 9.581539 44 H 5.748219 4.895788 7.966438 6.310731 5.522877 45 H 9.241567 9.551486 2.739008 10.604810 10.885632 46 H 7.313449 6.601675 2.664370 8.576634 7.966103 47 H 11.237186 11.178211 4.653450 12.602208 12.552810 48 H 9.734366 8.808972 4.626269 10.970965 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043301 8.835300 0.000000 24 C 7.775677 2.538228 9.791868 0.000000 25 C 2.087989 7.680933 5.595090 7.925384 0.000000 26 C 8.844703 3.029944 11.092071 1.398755 9.069888 27 C 7.889255 3.766727 9.742779 1.398227 7.678727 28 C 9.864786 4.410949 12.192865 2.419302 9.875398 29 C 9.015266 4.948615 10.974843 2.418631 8.610426 30 C 9.945692 5.212614 12.144154 2.795255 9.669872 31 C 11.167837 6.623556 13.418104 4.229659 10.739288 32 H 4.940908 4.218814 4.815520 5.690457 6.035508 33 H 3.203849 3.832666 6.120534 4.605636 3.871772 34 H 2.648081 4.578737 5.108106 5.994950 4.136968 35 H 6.393205 4.854220 5.749660 4.886781 6.519109 36 H 6.153585 5.777891 4.341756 6.391552 6.577656 37 H 7.003246 4.628223 5.943319 5.360812 7.591878 38 H 3.702624 5.675474 5.133693 5.598719 3.171079 39 H 4.708109 7.286801 3.369636 7.427932 4.306944 40 H 4.986891 8.486824 2.159289 9.959136 6.266775 41 H 5.781232 9.433178 2.138943 9.846515 5.544530 42 H 1.080659 6.923249 5.139254 8.155127 3.146952 43 H 7.607691 1.079181 9.805855 2.942459 8.489472 44 H 3.132014 8.509061 6.182848 8.500629 1.080530 45 H 9.029466 2.734906 11.337362 2.159061 9.482313 46 H 7.255434 4.024910 8.833431 2.140989 6.933472 47 H 10.735295 5.073702 13.185213 3.402323 10.807156 48 H 9.313764 5.888652 11.124707 3.401640 8.674843 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709583 4.866134 6.793970 6.099968 6.965720 34 H 7.037271 6.422663 8.245263 7.725899 8.553204 35 H 6.208875 4.685959 7.148640 5.868590 7.006715 36 H 7.673287 6.362450 8.730098 7.598713 8.701642 37 H 6.500630 5.568163 7.600433 6.816541 7.742312 38 H 6.934372 5.214807 7.774876 6.282935 7.495170 39 H 8.815329 7.018249 9.696781 8.090652 9.378232 40 H 11.126214 10.208080 12.358855 11.536325 12.551058 41 H 11.224212 9.494969 12.156475 10.573946 11.864473 42 H 9.154324 8.433602 10.255847 9.616227 10.469778 43 H 2.921023 4.307782 4.254800 5.307924 5.290332 44 H 9.644643 8.103599 10.338576 8.912566 10.006147 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282760 3.277209 0.000000 34 H 9.915866 2.613036 1.778631 0.000000 35 H 8.253168 3.057151 4.231624 4.726588 0.000000 36 H 9.984715 2.502766 4.713979 4.540447 1.774279 37 H 9.057406 2.480725 4.851980 4.875152 1.772862 38 H 8.660198 4.038193 2.586020 3.467530 3.459955 39 H 10.528901 4.291893 4.529121 4.591822 3.529978 40 H 13.912170 4.480257 6.133129 4.639569 6.470636 41 H 13.013090 5.771305 6.598840 6.124998 5.566010 42 H 11.739081 4.899316 3.588778 2.548361 6.825077 43 H 6.630672 5.153878 4.677164 5.364093 5.908645 44 H 10.977133 6.968151 4.766739 5.188991 7.119655 45 H 4.581281 6.841829 5.931442 7.069512 6.667515 46 H 4.598915 5.560681 4.360219 5.905412 3.838070 47 H 2.670947 8.953421 7.691474 9.091740 8.164376 48 H 2.672875 8.037526 6.577181 8.241464 6.090494 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128708 4.680006 2.435972 0.000000 40 H 4.990794 6.172177 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790545 2.501493 4.290932 42 H 6.420793 7.176777 4.530114 5.371932 4.624064 43 H 6.813190 5.588187 6.670867 8.347796 9.325439 44 H 7.261056 8.340702 3.696198 4.694894 7.081780 45 H 7.979218 6.701728 7.471946 9.321987 11.165789 46 H 5.535889 4.965246 4.288118 5.996061 9.448522 47 H 9.713295 8.508973 8.810405 10.755607 13.263518 48 H 7.846769 7.236278 6.354740 8.060401 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477865 7.589892 0.000000 44 H 5.812865 4.161989 9.319744 0.000000 45 H 11.661205 9.215386 2.264160 10.139454 0.000000 46 H 8.474608 7.866811 4.773336 7.333065 4.286455 47 H 13.207977 11.078412 4.708018 11.277672 2.455119 48 H 10.516632 10.006953 6.327841 8.855451 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990789213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3204 2904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 -0.000000929 -0.000000664 2 9 0.000000130 -0.000000852 -0.000000223 3 9 -0.000000023 0.000000203 -0.000000078 4 8 -0.000000061 0.000000458 0.000000153 5 7 -0.000000107 -0.000000385 0.000001021 6 7 0.000000014 -0.000000075 -0.000000435 7 7 -0.000000114 0.000000045 0.000001134 8 7 -0.000000060 -0.000000475 0.000001659 9 7 -0.000000149 0.000001033 0.000000064 10 6 0.000000012 -0.000000020 0.000000016 11 6 0.000000087 -0.000000158 -0.000000551 12 6 -0.000000013 -0.000000445 0.000000388 13 6 -0.000000010 0.000000034 0.000000032 14 6 0.000000068 0.000000321 -0.000000907 15 6 0.000000157 -0.000000310 -0.000000567 16 6 0.000000059 -0.000000379 -0.000000098 17 6 -0.000000099 0.000000521 0.000000036 18 6 0.000000054 -0.000000320 -0.000000444 19 6 0.000000021 -0.000000331 -0.000000191 20 6 -0.000000085 0.000000578 0.000000067 21 6 -0.000000072 -0.000000663 0.000001157 22 6 0.000000153 -0.000000806 -0.000000562 23 6 0.000000029 0.000000151 -0.000000006 24 6 0.000000066 -0.000000021 -0.000000355 25 6 -0.000000287 0.000000074 0.000001612 26 6 0.000000129 -0.000000277 -0.000000443 27 6 -0.000000036 0.000000543 -0.000000211 28 6 0.000000029 -0.000000005 -0.000000394 29 6 -0.000000048 0.000000799 -0.000000029 30 6 -0.000000042 0.000000532 -0.000000137 31 6 -0.000000083 0.000000797 -0.000000050 32 1 0.000000119 -0.000000472 -0.000000662 33 1 0.000000021 -0.000000454 0.000000444 34 1 0.000000058 -0.000000842 0.000000290 35 1 0.000000020 0.000000654 -0.000000778 36 1 0.000000051 0.000000446 -0.000000935 37 1 0.000000132 0.000000221 -0.000001306 38 1 -0.000000117 0.000000482 0.000000550 39 1 -0.000000107 0.000000853 0.000000171 40 1 0.000000117 -0.000000665 -0.000000236 41 1 -0.000000121 0.000000955 0.000000141 42 1 -0.000000001 -0.000001042 0.000001075 43 1 0.000000203 -0.000001090 -0.000000644 44 1 -0.000000262 0.000000309 0.000001908 45 1 0.000000144 -0.000000690 -0.000000594 46 1 -0.000000084 0.000000707 -0.000000102 47 1 0.000000068 -0.000000206 -0.000000409 48 1 -0.000000154 0.000001196 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000046 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 119 185 DE= 2.86D-11 DEPred=-1.07D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00327 0.00361 0.00509 0.00695 Eigenvalues --- 0.00979 0.01130 0.01237 0.01586 0.01818 Eigenvalues --- 0.01867 0.02005 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02501 0.02543 Eigenvalues --- 0.02760 0.02976 0.03339 0.03987 0.04980 Eigenvalues --- 0.05185 0.05319 0.05495 0.05610 0.05690 Eigenvalues --- 0.05861 0.06206 0.06613 0.06841 0.07825 Eigenvalues --- 0.08524 0.08588 0.09043 0.09462 0.12741 Eigenvalues --- 0.14254 0.15493 0.15841 0.15988 0.16003 Eigenvalues --- 0.16003 0.16005 0.16023 0.16029 0.16037 Eigenvalues --- 0.16080 0.16151 0.16243 0.17011 0.17803 Eigenvalues --- 0.18259 0.19874 0.21953 0.22030 0.22257 Eigenvalues --- 0.22914 0.23185 0.23426 0.24164 0.24263 Eigenvalues --- 0.24533 0.24906 0.24943 0.25139 0.25452 Eigenvalues --- 0.25760 0.26045 0.26541 0.27473 0.27918 Eigenvalues --- 0.28977 0.29435 0.29859 0.30955 0.32250 Eigenvalues --- 0.32835 0.33073 0.34502 0.34647 0.34723 Eigenvalues --- 0.34793 0.34966 0.35124 0.35269 0.35481 Eigenvalues --- 0.35544 0.35597 0.35638 0.35674 0.35731 Eigenvalues --- 0.35892 0.35942 0.36074 0.36124 0.36597 Eigenvalues --- 0.38385 0.41298 0.42922 0.43003 0.43122 Eigenvalues --- 0.43662 0.44718 0.45871 0.46541 0.46954 Eigenvalues --- 0.47373 0.47456 0.47977 0.48178 0.49037 Eigenvalues --- 0.49720 0.50070 0.51572 0.52421 0.52989 Eigenvalues --- 0.53949 0.55246 0.56767 0.59713 0.63834 Eigenvalues --- 0.66387 0.72292 1.31067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.11818268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67645672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 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0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 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0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 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1.14870 D48 -3.08334 -0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 0.00000 0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 0.00000 0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 -0.00000 0.00000 -0.00000 -0.00000 2.17368 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12244 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07044 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 0.00000 0.00000 -0.00002 -0.00002 1.94780 D64 -1.22014 0.00000 0.00000 -0.00001 -0.00001 -1.22015 D65 -2.15827 0.00000 0.00000 -0.00002 -0.00002 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0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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=-4.562597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739650 -1.759687 2.566683 2 9 0 -3.543444 -1.055015 1.754649 3 9 0 -7.013406 -1.082273 -1.381407 4 8 0 -0.862330 0.244476 -1.287212 5 7 0 -2.099029 2.037833 0.691472 6 7 0 1.536903 -1.035422 0.247053 7 7 0 -1.809563 2.731362 -0.433540 8 7 0 -3.459843 3.749826 0.707976 9 7 0 8.612174 1.017428 -1.643654 10 6 0 -1.548993 -0.227378 -0.153785 11 6 0 -0.892897 -1.582425 0.254272 12 6 0 -1.400888 0.801090 0.990612 13 6 0 -3.031319 -0.457734 -0.478491 14 6 0 -0.803444 -2.536944 -0.940206 15 6 0 0.470510 -1.411099 0.874475 16 6 0 -3.957855 -0.859289 0.478596 17 6 0 -3.517293 -0.278535 -1.772415 18 6 0 2.641097 -0.991991 1.073316 19 6 0 -5.295855 -1.076213 0.211073 20 6 0 -4.853217 -0.484095 -2.093821 21 6 0 -3.086812 2.660119 1.352020 22 6 0 2.395859 -1.350500 2.367423 23 6 0 -5.720539 -0.879316 -1.091548 24 6 0 3.935183 -0.570505 0.506055 25 6 0 -2.652989 3.745238 -0.378304 26 6 0 5.119450 -0.637718 1.247343 27 6 0 3.985945 -0.089303 -0.805778 28 6 0 6.322566 -0.229942 0.699546 29 6 0 5.185178 0.320103 -1.363197 30 6 0 6.361201 0.252937 -0.611902 31 6 0 7.606801 0.676014 -1.183744 32 1 0 -1.543581 -2.021499 1.015025 33 1 0 -0.341151 1.025310 1.121036 34 1 0 -1.805791 0.414232 1.924120 35 1 0 -0.140022 -2.123282 -1.698981 36 1 0 -1.788605 -2.697638 -1.382189 37 1 0 -0.408835 -3.503376 -0.619111 38 1 0 -1.035544 1.201909 -1.363744 39 1 0 -2.814125 0.022683 -2.538478 40 1 0 -5.978575 -1.386726 0.991354 41 1 0 -5.223747 -0.343263 -3.101752 42 1 0 -3.491571 2.291206 2.283630 43 1 0 3.081591 -1.391177 3.199739 44 1 0 -2.680987 4.504520 -1.146582 45 1 0 5.108620 -1.019513 2.261896 46 1 0 3.068338 -0.041189 -1.378684 47 1 0 7.236061 -0.286216 1.280119 48 1 0 5.216722 0.693797 -2.380179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415978 0.000000 3 F 8.726751 4.677203 0.000000 4 O 4.629851 4.257931 6.293240 0.000000 5 N 5.098596 3.575247 6.179238 2.942915 0.000000 6 N 2.557510 5.299354 8.704129 3.122246 4.781465 7 N 5.972382 4.704377 6.520908 2.794747 1.352932 8 N 7.172536 4.918232 6.351575 4.797429 2.187008 9 N 9.349649 12.790721 15.768204 9.512661 11.010173 10 C 3.871279 2.881830 5.665485 1.406702 2.479552 11 C 2.836173 3.091067 6.355015 2.390539 3.840855 12 C 3.691000 2.935886 6.377608 2.405899 1.451351 13 C 5.018802 2.367685 4.130656 2.419017 2.909610 14 C 3.909417 4.118976 6.393305 2.803601 5.026878 15 C 1.748577 4.124722 7.823434 3.031547 4.304783 16 C 5.218944 1.355860 3.584093 3.730771 3.448749 17 C 6.256449 3.611618 3.608557 2.749144 3.667121 18 C 2.536730 6.222277 9.962090 4.401697 5.638655 19 C 6.514857 2.335384 2.342223 4.862635 4.488626 20 C 7.391048 4.105140 2.351971 4.136256 4.658705 21 C 5.970922 3.764684 6.074147 4.212980 1.341372 22 C 1.717605 5.978138 10.132124 5.149378 5.873128 23 C 7.476079 3.587680 1.340416 4.990330 4.980387 24 C 3.983939 7.597605 11.121871 5.186147 6.576437 25 C 7.105431 5.327741 6.582120 4.035828 2.089622 26 C 4.709790 8.687764 12.422325 6.556213 7.718420 27 C 4.970121 8.011248 11.059071 4.883539 6.617657 28 C 6.082374 9.956513 13.524237 7.469605 8.721590 29 C 6.287464 9.370206 12.278943 6.048458 7.760924 30 C 6.764310 10.267098 13.463099 7.255033 8.744148 31 C 8.194883 11.660129 14.726884 8.480750 9.978684 32 H 2.772965 2.341066 6.045164 3.301370 4.109914 33 H 3.318770 3.870904 7.431225 2.584761 2.073611 34 H 3.408530 2.281852 6.347069 3.351356 2.059488 35 H 4.370574 4.965082 6.959020 2.509494 5.183325 36 H 4.781780 3.951889 5.468816 3.085942 5.178911 37 H 3.809036 4.631953 7.075535 3.833850 5.939645 38 H 5.231694 4.594306 6.399425 0.975981 2.460423 39 H 6.470614 4.486010 4.493740 2.329027 3.873600 40 H 6.910522 2.573424 2.606447 5.833408 5.183475 41 H 8.348623 5.187932 2.590097 4.760247 5.460955 42 H 5.864563 3.388172 6.100506 4.883946 2.130337 43 H 2.453823 6.789137 11.090143 6.193755 6.699876 44 H 8.045457 6.330040 7.073701 4.634141 3.130760 45 H 4.441694 8.666993 12.657847 7.060175 7.985224 46 H 4.893051 7.386562 10.135355 3.942096 5.942185 47 H 6.784521 10.817300 14.517739 8.512154 9.638030 48 H 7.108812 9.843559 12.398709 6.192845 8.047465 6 7 8 9 10 6 N 0.000000 7 N 5.084358 0.000000 8 N 6.933867 2.250278 0.000000 9 N 7.605815 10.630830 12.598799 0.000000 10 C 3.215020 2.983337 4.495790 10.344977 0.000000 11 C 2.490621 4.463420 5.935315 10.035325 1.559848 12 C 3.543483 2.433346 3.607523 10.356040 1.545744 13 C 4.661415 3.415412 4.392595 11.794263 1.534859 14 C 3.023471 5.387396 7.021142 10.088720 2.551156 15 C 1.293053 4.906079 6.489263 8.861456 2.556737 16 C 5.502454 4.282514 4.641613 12.885327 2.569404 17 C 5.495091 3.710581 4.731103 12.199183 2.548880 18 C 1.379797 5.995193 7.735616 6.861010 4.432523 19 C 6.832974 5.202632 5.187341 14.186494 3.859096 20 C 6.827685 4.728586 5.264754 13.556326 3.840253 21 C 6.021355 2.196512 1.319623 12.187648 3.601385 22 C 2.309339 6.495580 7.940802 7.767778 4.814535 23 C 7.381510 5.363366 5.456920 14.468211 4.325069 24 C 2.456619 6.692329 8.566938 5.386746 5.534375 25 C 6.387564 1.319986 1.353158 11.659586 4.129272 26 C 3.740775 7.885892 9.651204 4.826643 6.826395 27 C 2.828675 6.456209 8.512939 4.829998 5.574917 28 C 4.874025 8.728386 10.560973 3.505541 7.917677 29 C 4.211920 7.456866 9.528334 3.508449 6.863780 30 C 5.066707 8.540245 10.508245 2.591493 7.937993 31 C 6.466828 9.667222 11.640341 1.157089 9.257726 32 H 3.324382 4.975819 6.088886 10.928999 2.141266 33 H 2.921908 2.735608 4.161712 9.370464 2.157145 34 H 4.010941 3.305702 3.916770 11.028456 2.189816 35 H 2.789725 5.287369 7.162963 9.298820 2.822638 36 H 4.059113 5.511298 6.980803 11.047456 2.769220 37 H 3.259898 6.392842 7.979896 10.142286 3.499808 38 H 3.770649 1.950285 4.081805 9.653540 1.941776 39 H 5.273539 3.574473 4.984778 11.504371 2.711062 40 H 7.560410 6.030724 5.727869 15.020425 4.719813 41 H 7.576276 5.313127 5.863340 13.978921 4.712511 42 H 6.363934 3.225817 2.147385 12.788538 4.007227 43 H 3.351265 7.356591 8.684996 7.736096 5.834625 44 H 7.100969 2.100452 2.148387 11.829723 4.965673 45 H 4.100854 8.318394 9.928737 5.628262 7.126485 46 H 2.444753 5.689838 7.832183 5.650220 4.780668 47 H 5.840286 9.688432 11.446368 3.484482 8.901501 48 H 4.840828 7.570321 9.703545 3.489456 7.181942 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507608 2.899896 3.873271 2.486675 0.000000 16 C 3.157089 3.091456 1.391305 3.844195 4.480137 17 C 3.563010 3.644047 1.393744 3.627390 4.918465 18 C 3.675399 4.422626 5.905069 4.278552 2.219603 19 C 4.432172 4.393486 2.446658 4.862194 5.814053 20 C 4.733286 4.804582 2.435015 4.684622 6.165402 21 C 4.900765 2.535536 3.615917 6.121890 5.427468 22 C 3.916008 4.576050 6.192780 4.752220 2.437117 23 C 5.060802 5.081195 2.790246 5.191191 6.517448 24 C 4.939406 5.530797 7.036633 5.330397 3.584172 25 C 5.646421 3.479898 4.221154 6.572850 6.157395 26 C 6.166603 6.682132 8.333423 6.593414 4.727557 27 C 5.211163 5.747851 7.034548 5.380266 4.114447 28 C 7.354617 7.797403 9.430527 7.667533 5.972629 29 C 6.571060 7.010566 8.300516 6.648702 5.498394 30 C 7.532646 7.944718 9.420312 7.695671 6.299093 31 C 8.911415 9.267251 10.721585 9.006367 7.714853 32 H 1.093125 2.826300 2.624751 2.153234 2.109243 33 H 2.802854 1.091021 3.463367 4.141508 2.579859 34 H 2.758334 1.088596 2.834569 4.233025 3.100827 35 H 2.162069 4.168411 3.552921 1.089488 2.739093 36 H 2.173475 4.245187 2.716281 1.091657 3.442574 37 H 2.164986 4.701469 4.021584 1.092158 2.716923 38 H 3.223483 2.416015 2.742482 3.769918 3.755746 39 H 3.750592 3.880418 2.126387 3.626156 4.949021 40 H 5.142539 5.073634 3.421956 5.642332 6.450190 41 H 5.617355 5.715876 3.420722 5.387355 7.026749 42 H 5.086888 2.874595 3.924005 6.397670 5.602756 43 H 4.950647 5.457004 7.195023 5.791841 3.496426 44 H 6.496965 4.463367 5.019267 7.290403 7.000796 45 H 6.353395 6.877823 8.607202 6.892644 4.856989 46 H 4.553388 5.128058 6.179780 4.627284 3.701633 47 H 8.295330 8.709934 10.418312 8.638823 6.870415 48 H 7.031996 7.427416 8.542402 6.982378 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627025 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749504 1.389334 8.151899 2.420551 0.000000 21 C 3.729319 4.310812 6.798862 4.487963 4.987994 22 C 6.646701 7.297447 1.365057 7.992969 8.555843 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898367 7.798466 1.474481 9.249584 9.165303 25 C 4.861956 4.345264 7.250923 5.529782 5.066681 26 C 9.112494 9.156489 2.509588 10.475911 10.518606 27 C 8.083715 7.567614 2.480818 9.389344 8.941236 28 C 10.302036 10.145727 3.778047 11.659437 11.522396 29 C 9.400970 8.732631 3.759061 10.690186 10.097026 30 C 10.435955 9.960617 4.269541 11.761415 11.335893 31 C 11.783964 11.180482 5.703927 13.095585 12.546958 32 H 2.732619 3.834486 4.309851 3.952146 4.793978 33 H 4.128558 4.489983 3.600775 5.458344 5.742155 34 H 2.888386 4.132013 4.740900 4.163713 5.122269 35 H 4.573332 3.848953 4.086573 5.597077 5.005700 36 H 3.398190 2.998782 5.344249 4.179510 3.846822 37 H 4.559792 4.625172 4.298075 5.519356 5.571657 38 H 4.022768 2.918529 4.926474 5.081352 4.236774 39 H 3.344956 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164095 8.927922 3.393703 1.083075 42 H 3.660763 4.801639 7.060727 4.346314 5.358960 43 H 7.565800 8.336999 2.207953 8.900164 9.581532 44 H 5.748221 4.895783 7.966439 6.310732 5.522873 45 H 9.241579 9.551496 2.739005 10.604819 10.885638 46 H 7.313424 6.601659 2.664370 8.576615 7.966092 47 H 11.237198 11.178222 4.653449 12.602217 12.552819 48 H 9.734348 8.808963 4.626268 10.970952 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868464 0.000000 23 C 5.043326 8.835294 0.000000 24 C 7.775667 2.538227 9.791867 0.000000 25 C 2.087990 7.680913 5.595094 7.925385 0.000000 26 C 8.844740 3.029948 11.092076 1.398755 9.069942 27 C 7.889189 3.766721 9.742773 1.398227 7.678665 28 C 9.864815 4.410951 12.192870 2.419302 9.875445 29 C 9.015204 4.948609 10.974838 2.418631 8.610368 30 C 9.945676 5.212611 12.144155 2.795255 9.669869 31 C 11.167817 6.623553 13.418106 4.229659 10.739282 32 H 4.940919 4.218817 4.815518 5.690456 6.035512 33 H 3.203843 3.832646 6.120534 4.605633 3.871772 34 H 2.648080 4.578718 5.108108 5.994947 4.136968 35 H 6.393208 4.854228 5.749661 4.886778 6.519104 36 H 6.153601 5.777899 4.341760 6.391550 6.577658 37 H 7.003256 4.628236 5.943323 5.360804 7.591878 38 H 3.702628 5.675467 5.133690 5.598725 3.171079 39 H 4.708121 7.286799 3.369637 7.427935 4.306940 40 H 4.986916 8.486815 2.159289 9.959133 6.266780 41 H 5.781252 9.433175 2.138943 9.846517 5.544529 42 H 1.080659 6.923214 5.139293 8.155111 3.146953 43 H 7.607645 1.079182 9.805847 2.942457 8.489438 44 H 3.132015 8.509045 6.182847 8.500634 1.080530 45 H 9.029544 2.734914 11.337368 2.159059 9.482409 46 H 7.255321 4.024902 8.833418 2.140990 6.933353 47 H 10.735352 5.073705 13.185222 3.402322 10.807234 48 H 9.313668 5.888645 11.124699 3.401640 8.674742 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720104 2.452916 2.454208 1.434405 32 H 6.809171 6.133871 8.073753 7.511009 8.384840 33 H 5.709622 4.866080 6.794000 6.099922 6.965713 34 H 7.037300 6.422623 8.245285 7.725863 8.553197 35 H 6.208847 4.685989 7.148616 5.868615 7.006715 36 H 7.673261 6.362475 8.730077 7.598735 8.701642 37 H 6.500583 5.568198 7.600394 6.816571 7.742307 38 H 6.934404 5.214778 7.774904 6.282911 7.495175 39 H 8.815339 7.018244 9.696791 8.090649 9.378237 40 H 11.126217 10.208068 12.358858 11.536315 12.551055 41 H 11.224217 9.494968 12.156481 10.573947 11.864477 42 H 9.154353 8.433535 10.255867 9.616163 10.469755 43 H 2.921031 4.307772 4.254803 5.307913 5.290327 44 H 9.644703 8.103538 10.338630 8.912509 10.006148 45 H 1.084067 3.396514 2.130264 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393731 47 H 2.145850 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146345 3.400131 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282751 3.277213 0.000000 34 H 9.915858 2.613043 1.778631 0.000000 35 H 8.253170 3.057150 4.231617 4.726587 0.000000 36 H 9.984717 2.502766 4.713979 4.540452 1.774279 37 H 9.057402 2.480728 4.851978 4.875157 1.772862 38 H 8.660202 4.038194 2.586020 3.467530 3.459948 39 H 10.528906 4.291894 4.529118 4.591822 3.529978 40 H 13.912167 4.480253 6.133130 4.639572 6.470635 41 H 13.013095 5.771304 6.598838 6.124998 5.566011 42 H 11.739055 4.899332 3.588769 2.548360 6.825085 43 H 6.630666 5.153882 4.677134 5.364066 5.908657 44 H 10.977131 6.968153 4.766741 5.188992 7.119649 45 H 4.581283 6.841816 5.931514 7.069567 6.667465 46 H 4.598916 5.560690 4.360119 5.905341 3.838135 47 H 2.670946 8.953414 7.691525 9.091779 8.164341 48 H 2.672874 8.037534 6.577109 8.241409 6.090540 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971638 4.804888 0.000000 39 H 3.128712 4.680009 2.435966 0.000000 40 H 4.990796 6.172180 6.056491 4.945694 0.000000 41 H 4.505571 6.271618 4.790540 2.501493 4.290932 42 H 6.420817 7.176793 4.530119 5.371951 4.624106 43 H 6.813201 5.588208 6.670852 8.347791 9.325427 44 H 7.261056 8.340701 3.696198 4.694887 7.081782 45 H 7.979171 6.701648 7.471996 9.321998 11.165796 46 H 5.535940 4.965322 4.288049 5.996047 9.448502 47 H 9.713261 8.508915 8.810447 10.755620 13.263526 48 H 7.846809 7.236333 6.354694 8.060394 11.875626 41 42 43 44 45 41 H 0.000000 42 H 6.240448 0.000000 43 H 10.477859 7.589840 0.000000 44 H 5.812858 4.161990 9.319713 0.000000 45 H 11.661210 9.215455 2.264184 10.139557 0.000000 46 H 8.474602 7.866704 4.773322 7.332945 4.286454 47 H 13.207985 11.078459 4.708026 11.277760 2.455121 48 H 10.516631 10.006858 6.327827 8.855347 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481683 4.293709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2997147151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1371 546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000001331 -0.000000676 2 9 0.000000025 -0.000000822 -0.000000359 3 9 -0.000000046 0.000000159 -0.000000098 4 8 -0.000000021 0.000000249 -0.000000192 5 7 -0.000000121 -0.000000695 0.000000697 6 7 0.000000456 0.000000043 -0.000000854 7 7 0.000000181 0.000000212 0.000001061 8 7 -0.000000911 -0.000000212 0.000001386 9 7 0.000000244 0.000001069 -0.000000161 10 6 0.000000026 0.000000031 0.000000085 11 6 -0.000000104 -0.000000283 -0.000000120 12 6 -0.000000008 -0.000000601 0.000000554 13 6 0.000000098 0.000000074 -0.000000261 14 6 0.000000179 0.000000235 -0.000000984 15 6 -0.000000030 -0.000000072 -0.000000165 16 6 -0.000000172 -0.000000430 0.000000271 17 6 -0.000000112 0.000000490 0.000000011 18 6 -0.000000077 -0.000000331 -0.000000624 19 6 0.000000380 -0.000000364 0.000000185 20 6 -0.000000051 0.000000637 0.000000067 21 6 0.000000243 -0.000000423 0.000001324 22 6 0.000000112 -0.000000739 -0.000000568 23 6 0.000000001 0.000000284 -0.000000296 24 6 -0.000000134 0.000000055 -0.000000341 25 6 -0.000000174 -0.000000095 0.000002200 26 6 0.000000166 -0.000000301 -0.000000082 27 6 -0.000000004 0.000000408 -0.000000488 28 6 0.000000260 -0.000000182 0.000000204 29 6 -0.000000325 0.000000819 -0.000000347 30 6 0.000000053 0.000000589 -0.000000443 31 6 -0.000000681 0.000000763 0.000000293 32 1 0.000000276 -0.000000340 -0.000000840 33 1 -0.000000057 -0.000000444 0.000000521 34 1 0.000000065 -0.000000850 0.000000243 35 1 0.000000019 0.000000615 -0.000000861 36 1 0.000000138 0.000000516 -0.000000853 37 1 0.000000041 0.000000307 -0.000001246 38 1 -0.000000185 0.000000594 0.000000566 39 1 -0.000000123 0.000000821 0.000000170 40 1 0.000000047 -0.000000691 -0.000000195 41 1 -0.000000154 0.000000955 0.000000071 42 1 0.000000057 -0.000000967 0.000000997 43 1 0.000000176 -0.000001185 -0.000000613 44 1 -0.000000214 0.000000218 0.000001900 45 1 0.000000217 -0.000000481 -0.000000740 46 1 0.000000134 0.000000727 -0.000000072 47 1 0.000000071 -0.000000188 -0.000000331 48 1 -0.000000225 0.000001157 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000124 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 119 186 DE= 3.18D-12 DEPred=-4.56D-11 R=-6.98D-02 Trust test=-6.98D-02 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00241 0.00327 0.00357 0.00508 0.00694 Eigenvalues --- 0.00982 0.01128 0.01236 0.01586 0.01817 Eigenvalues --- 0.01867 0.02007 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02499 0.02543 Eigenvalues --- 0.02759 0.02976 0.03329 0.03987 0.04980 Eigenvalues --- 0.05196 0.05322 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06207 0.06616 0.06850 0.07838 Eigenvalues --- 0.08512 0.08556 0.09016 0.09463 0.12746 Eigenvalues --- 0.14254 0.15493 0.15823 0.15988 0.16002 Eigenvalues --- 0.16003 0.16005 0.16023 0.16029 0.16037 Eigenvalues --- 0.16076 0.16146 0.16245 0.17013 0.17821 Eigenvalues --- 0.18240 0.19864 0.21954 0.22033 0.22257 Eigenvalues --- 0.22915 0.23184 0.23420 0.24163 0.24267 Eigenvalues --- 0.24529 0.24906 0.24940 0.25135 0.25444 Eigenvalues --- 0.25760 0.26045 0.26534 0.27474 0.27908 Eigenvalues --- 0.28980 0.29437 0.29869 0.30936 0.32240 Eigenvalues --- 0.32825 0.33075 0.34499 0.34646 0.34722 Eigenvalues --- 0.34793 0.34968 0.35125 0.35270 0.35482 Eigenvalues --- 0.35544 0.35596 0.35638 0.35675 0.35731 Eigenvalues --- 0.35892 0.35942 0.36071 0.36124 0.36585 Eigenvalues --- 0.38402 0.41328 0.42920 0.43018 0.43121 Eigenvalues --- 0.43662 0.44718 0.45871 0.46541 0.46951 Eigenvalues --- 0.47373 0.47436 0.47975 0.48178 0.49028 Eigenvalues --- 0.49720 0.50069 0.51579 0.52421 0.52995 Eigenvalues --- 0.53948 0.55261 0.56769 0.59698 0.63837 Eigenvalues --- 0.66422 0.72870 1.31132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.35186409D-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: 0.42773 0.57227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 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1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 0.00000 -0.00000 2.07497 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 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0.00000 -0.71854 D7 1.40386 -0.00000 0.00000 -0.00000 0.00000 1.40387 D8 3.11045 -0.00000 -0.00000 -0.00000 -0.00001 3.11045 D9 0.00171 -0.00000 -0.00000 0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 -0.00001 -0.00000 -0.00001 -0.99010 D11 1.09652 -0.00000 -0.00001 -0.00000 -0.00001 1.09651 D12 -3.12424 -0.00000 -0.00001 -0.00000 -0.00001 -3.12425 D13 2.11077 -0.00000 -0.00001 -0.00000 -0.00002 2.11075 D14 -2.08580 0.00000 -0.00001 -0.00000 -0.00002 -2.08582 D15 -0.02338 -0.00000 -0.00001 -0.00000 -0.00002 -0.02339 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D18 -3.11067 0.00000 0.00001 0.00000 0.00001 -3.11066 D19 0.03581 -0.00000 0.00000 0.00000 0.00001 0.03582 D20 -0.00602 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 0.00000 -0.00000 0.00260 D86 -3.13286 -0.00000 -0.00001 0.00000 -0.00001 -3.13287 D87 3.13772 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00227 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02249 -0.00000 -0.00006 0.00000 -0.00005 -3.02254 D90 0.12006 -0.00000 -0.00006 0.00000 -0.00005 0.12001 D91 0.12582 -0.00000 -0.00006 0.00000 -0.00006 0.12576 D92 -3.01482 -0.00000 -0.00006 0.00000 -0.00006 -3.01488 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00001 -0.00000 -0.00001 -3.13488 D102 0.01528 -0.00000 -0.00001 -0.00000 -0.00001 0.01528 D103 0.00576 -0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12726 -0.00000 -0.00001 0.00000 -0.00001 -3.12727 D105 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00001 0.00000 0.00001 -0.00429 D107 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D108 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13031 0.00000 0.00001 -0.00000 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.781652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759719 2.566673 2 9 0 -3.543447 -1.055012 1.754649 3 9 0 -7.013404 -1.082264 -1.381412 4 8 0 -0.862329 0.244483 -1.287209 5 7 0 -2.099029 2.037833 0.691482 6 7 0 1.536902 -1.035414 0.247052 7 7 0 -1.809555 2.731371 -0.433522 8 7 0 -3.459857 3.749816 0.707981 9 7 0 8.612174 1.017424 -1.643660 10 6 0 -1.548992 -0.227374 -0.153783 11 6 0 -0.892898 -1.582423 0.254270 12 6 0 -1.400887 0.801090 0.990618 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803446 -2.536940 -0.940209 15 6 0 0.470511 -1.411101 0.874472 16 6 0 -3.957856 -0.859284 0.478596 17 6 0 -3.517291 -0.278528 -1.772414 18 6 0 2.641098 -0.991996 1.073313 19 6 0 -5.295855 -1.076207 0.211070 20 6 0 -4.853215 -0.484086 -2.093822 21 6 0 -3.086824 2.660108 1.352023 22 6 0 2.395865 -1.350527 2.367414 23 6 0 -5.720538 -0.879307 -1.091551 24 6 0 3.935183 -0.570504 0.506054 25 6 0 -2.652989 3.745241 -0.378289 26 6 0 5.119444 -0.637670 1.247358 27 6 0 3.985953 -0.089347 -0.805795 28 6 0 6.322559 -0.229895 0.699560 29 6 0 5.185186 0.320059 -1.363215 30 6 0 6.361201 0.252937 -0.611905 31 6 0 7.606802 0.676013 -1.183748 32 1 0 -1.543582 -2.021497 1.015023 33 1 0 -0.341151 1.025309 1.121044 34 1 0 -1.805791 0.414227 1.924124 35 1 0 -0.140024 -2.123279 -1.698984 36 1 0 -1.788608 -2.697630 -1.382192 37 1 0 -0.408841 -3.503374 -0.619115 38 1 0 -1.035540 1.201917 -1.363736 39 1 0 -2.814122 0.022690 -2.538477 40 1 0 -5.978577 -1.386721 0.991350 41 1 0 -5.223743 -0.343253 -3.101754 42 1 0 -3.491591 2.291187 2.283626 43 1 0 3.081600 -1.391225 3.199726 44 1 0 -2.680982 4.504527 -1.146563 45 1 0 5.108608 -1.019423 2.261926 46 1 0 3.068352 -0.041266 -1.378713 47 1 0 7.236049 -0.286132 1.280146 48 1 0 5.216734 0.693718 -2.380211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629859 4.257931 6.293239 0.000000 5 N 5.098616 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299356 8.704127 3.122243 4.781460 7 N 5.972398 4.704378 6.520917 2.794751 1.352932 8 N 7.172560 4.918218 6.351555 4.797425 2.187009 9 N 9.349650 12.790724 15.768201 9.512661 11.010177 10 C 3.871288 2.881831 5.665485 1.406702 2.479552 11 C 2.836173 3.091070 6.355015 2.390539 3.840854 12 C 3.691019 2.935884 6.377609 2.405900 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909609 14 C 3.909407 4.118977 6.393303 2.803603 5.026878 15 C 1.748577 4.124727 7.823435 3.031548 4.304784 16 C 5.218954 1.355860 3.584093 3.730771 3.448746 17 C 6.256454 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962090 4.401698 5.638658 19 C 6.514865 2.335384 2.342223 4.862635 4.488624 20 C 7.391053 4.105140 2.351971 4.136255 4.658705 21 C 5.970947 3.764669 6.074130 4.212976 1.341372 22 C 1.717605 5.978147 10.132128 5.149384 5.873143 23 C 7.476085 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597608 11.121870 5.186147 6.576437 25 C 7.105450 5.327735 6.582118 4.035828 2.089622 26 C 4.709790 8.687761 12.422323 6.556206 7.718398 27 C 4.970123 8.011258 11.059073 4.883548 6.617684 28 C 6.082374 9.956511 13.524234 7.469599 8.721571 29 C 6.287466 9.370215 12.278943 6.048465 7.760948 30 C 6.764311 10.267101 13.463097 7.255033 8.744150 31 C 8.194884 11.660132 14.726881 8.480749 9.978687 32 H 2.772963 2.341069 6.045165 3.301370 4.109910 33 H 3.318791 3.870903 7.431226 2.584763 2.073611 34 H 3.408550 2.281849 6.347070 3.351357 2.059488 35 H 4.370566 4.965085 6.959018 2.509498 5.183328 36 H 4.781772 3.951889 5.468812 3.085943 5.178909 37 H 3.809019 4.631953 7.075530 3.833853 5.939644 38 H 5.231704 4.594306 6.399427 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329025 3.873603 40 H 6.910531 2.573424 2.606446 5.833408 5.183472 41 H 8.348627 5.187932 2.590097 4.760245 5.460957 42 H 5.864589 3.388149 6.100479 4.883941 2.130337 43 H 2.453822 6.789148 11.090149 6.193764 6.699899 44 H 8.045475 6.330035 7.073703 4.634141 3.130760 45 H 4.441693 8.666987 12.657845 7.060164 7.985183 46 H 4.893054 7.386578 10.135359 3.942116 5.942238 47 H 6.784520 10.817295 14.517735 8.512144 9.637999 48 H 7.108814 9.843572 12.398710 6.192857 8.047505 6 7 8 9 10 6 N 0.000000 7 N 5.084351 0.000000 8 N 6.933864 2.250278 0.000000 9 N 7.605814 10.630827 12.598814 0.000000 10 C 3.215018 2.983340 4.495784 10.344977 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543479 2.433346 3.607523 10.356043 1.545744 13 C 4.661413 3.415419 4.392583 11.794262 1.534859 14 C 3.023475 5.387401 7.021136 10.088720 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502454 4.282518 4.641597 12.885327 2.569405 17 C 5.495088 3.710591 4.731090 12.199180 2.548880 18 C 1.379797 5.995192 7.735625 6.861010 4.432524 19 C 6.832974 5.202638 5.187322 14.186494 3.859096 20 C 6.827682 4.728597 5.264738 13.556322 3.840253 21 C 6.021353 2.196512 1.319623 12.187661 3.601379 22 C 2.309339 6.495590 7.940824 7.767780 4.814541 23 C 7.381508 5.363375 5.456901 14.468209 4.325069 24 C 2.456619 6.692324 8.566945 5.386746 5.534374 25 C 6.387558 1.319986 1.353158 11.659591 4.129271 26 C 3.740778 7.885862 9.651184 4.826643 6.826388 27 C 2.828672 6.456234 8.512977 4.829998 5.574925 28 C 4.874027 8.728359 10.560958 3.505541 7.917671 29 C 4.211917 7.456887 9.528371 3.508449 6.863786 30 C 5.066707 8.540241 10.508256 2.591493 7.937993 31 C 6.466827 9.667218 11.640353 1.157089 9.257726 32 H 3.324382 4.975820 6.088878 10.928999 2.141265 33 H 2.921904 2.735605 4.161716 9.370469 2.157146 34 H 4.010938 3.305702 3.916771 11.028460 2.189816 35 H 2.789729 5.287377 7.162961 9.298820 2.822640 36 H 4.059115 5.511304 6.980792 11.047455 2.769219 37 H 3.259906 6.392846 7.979889 10.142288 3.499807 38 H 3.770643 1.950289 4.081802 9.653538 1.941776 39 H 5.273535 3.574485 4.984769 11.504366 2.711061 40 H 7.560411 6.030729 5.727849 15.020426 4.719813 41 H 7.576273 5.313140 5.863325 13.978916 4.712511 42 H 6.363933 3.225817 2.147385 12.788556 4.007218 43 H 3.351265 7.356608 8.685030 7.736099 5.834634 44 H 7.100962 2.100451 2.148387 11.829725 4.965672 45 H 4.100860 8.318346 9.928694 5.628261 7.126474 46 H 2.444746 5.689893 7.832247 5.650220 4.780686 47 H 5.840289 9.688392 11.446338 3.484483 8.901491 48 H 4.840824 7.570361 9.703602 3.489456 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422628 5.905070 4.278552 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900760 2.535537 3.615904 6.121883 5.427470 22 C 3.916007 4.576063 6.192785 4.752214 2.437116 23 C 5.060802 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530798 7.036633 5.330400 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166606 6.682115 8.333418 6.593429 4.727559 27 C 5.211161 5.747872 7.034553 5.380254 4.114446 28 C 7.354620 7.797389 9.430522 7.667546 5.972630 29 C 6.571058 7.010584 8.300521 6.648691 5.498392 30 C 7.532646 7.944720 9.420312 7.695672 6.299093 31 C 8.911415 9.267253 10.721584 9.006367 7.714853 32 H 1.093124 2.826297 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834569 4.233023 3.100829 35 H 2.162070 4.168414 3.552922 1.089488 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626153 4.949019 40 H 5.142540 5.073633 3.421957 5.642331 6.450193 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086879 2.874595 3.923986 6.397659 5.602758 43 H 4.950646 5.457022 7.195031 5.791832 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000796 45 H 6.353402 6.877792 8.607194 6.892671 4.856994 46 H 4.553383 5.128099 6.179792 4.627257 3.701631 47 H 8.295334 8.709911 10.418305 8.638842 6.870417 48 H 7.031992 7.427445 8.542409 6.982359 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729302 4.310800 6.798870 4.487945 4.987980 22 C 6.646708 7.297450 1.365057 7.992974 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798464 1.474481 9.249585 9.165302 25 C 4.861952 4.345264 7.250925 5.529778 5.066681 26 C 9.112490 9.156484 2.509589 10.475909 10.518602 27 C 8.083722 7.567616 2.480818 9.389349 8.941237 28 C 10.302034 10.145722 3.778048 11.659435 11.522392 29 C 9.400975 8.732632 3.759061 10.690190 10.097025 30 C 10.435956 9.960615 4.269541 11.761415 11.335890 31 C 11.783965 11.180479 5.703927 13.095585 12.546955 32 H 2.732621 3.834486 4.309851 3.952148 4.793978 33 H 4.128557 4.489984 3.600779 5.458344 5.742156 34 H 2.888385 4.132014 4.740903 4.163712 5.122270 35 H 4.573334 3.848952 4.086572 5.597077 5.005699 36 H 3.398188 2.998779 5.344248 4.179507 3.846818 37 H 4.559790 4.625169 4.298076 5.519353 5.571653 38 H 4.022769 2.918531 4.926472 5.081353 4.236776 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393703 1.083075 42 H 3.660738 4.801620 7.060738 4.346286 5.358937 43 H 7.565808 8.337004 2.207954 8.900172 9.581536 44 H 5.748219 4.895786 7.966439 6.310731 5.522876 45 H 9.241574 9.551490 2.739007 10.604815 10.885635 46 H 7.313436 6.601666 2.664369 8.576624 7.966096 47 H 11.237192 11.178216 4.653450 12.602213 12.552814 48 H 9.734357 8.808966 4.626268 10.970958 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868486 0.000000 23 C 5.043309 8.835298 0.000000 24 C 7.775674 2.538227 9.791867 0.000000 25 C 2.087990 7.680928 5.595091 7.925385 0.000000 26 C 8.844723 3.029946 11.092073 1.398755 9.069914 27 C 7.889224 3.766724 9.742775 1.398227 7.678696 28 C 9.864802 4.410950 12.192867 2.419302 9.875420 29 C 9.015237 4.948612 10.974840 2.418631 8.610397 30 C 9.945686 5.212612 12.144153 2.795255 9.669870 31 C 11.167829 6.623554 13.418104 4.229659 10.739284 32 H 4.940911 4.218815 4.815519 5.690457 6.035509 33 H 3.203848 3.832661 6.120535 4.605634 3.871772 34 H 2.648081 4.578731 5.108109 5.994948 4.136968 35 H 6.393205 4.854222 5.749659 4.886780 6.519107 36 H 6.153589 5.777893 4.341756 6.391551 6.577656 37 H 7.003248 4.628226 5.943320 5.360809 7.591878 38 H 3.702625 5.675473 5.133692 5.598721 3.171079 39 H 4.708113 7.286800 3.369637 7.427932 4.306943 40 H 4.986898 8.486822 2.159289 9.959135 6.266775 41 H 5.781239 9.433177 2.138943 9.846515 5.544530 42 H 1.080659 6.923239 5.139266 8.155122 3.146953 43 H 7.607678 1.079181 9.805853 2.942458 8.489463 44 H 3.132015 8.509058 6.182847 8.500631 1.080530 45 H 9.029506 2.734910 11.337365 2.159060 9.482360 46 H 7.255380 4.024906 8.833424 2.140989 6.933414 47 H 10.735325 5.073703 13.185217 3.402322 10.807194 48 H 9.313718 5.888649 11.124702 3.401640 8.674793 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073755 7.511006 8.384840 33 H 5.709602 4.866107 6.793984 6.099945 6.965716 34 H 7.037284 6.422643 8.245273 7.725880 8.553199 35 H 6.208862 4.685974 7.148629 5.868603 7.006716 36 H 7.673275 6.362463 8.730088 7.598724 8.701642 37 H 6.500608 5.568181 7.600415 6.816557 7.742311 38 H 6.934387 5.214792 7.774889 6.282922 7.495171 39 H 8.815333 7.018245 9.696785 8.090649 9.378233 40 H 11.126216 10.208074 12.358857 11.536320 12.551057 41 H 11.224213 9.494967 12.156477 10.573945 11.864473 42 H 9.154341 8.433571 10.255860 9.616197 10.469769 43 H 2.921027 4.307777 4.254802 5.307919 5.290330 44 H 9.644672 8.103569 10.338602 8.912537 10.006146 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282755 3.277211 0.000000 34 H 9.915861 2.613038 1.778631 0.000000 35 H 8.253170 3.057151 4.231621 4.726587 0.000000 36 H 9.984717 2.502766 4.713979 4.540449 1.774279 37 H 9.057406 2.480726 4.851979 4.875154 1.772862 38 H 8.660199 4.038193 2.586020 3.467530 3.459953 39 H 10.528902 4.291892 4.529120 4.591823 3.529977 40 H 13.912168 4.480255 6.133130 4.639572 6.470635 41 H 13.013090 5.771304 6.598840 6.125000 5.566009 42 H 11.739071 4.899320 3.588776 2.548361 6.825078 43 H 6.630669 5.153879 4.677155 5.364085 5.908648 44 H 10.977131 6.968151 4.766740 5.188992 7.119653 45 H 4.581282 6.841823 5.931477 7.069538 6.667492 46 H 4.598915 5.560686 4.360170 5.905377 3.838103 47 H 2.670946 8.953418 7.691498 9.091758 8.164360 48 H 2.672875 8.037529 6.577144 8.241436 6.090517 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128709 4.680006 2.435969 0.000000 40 H 4.990794 6.172178 6.056492 4.945695 0.000000 41 H 4.505567 6.271614 4.790543 2.501493 4.290932 42 H 6.420799 7.176780 4.530115 5.371938 4.624076 43 H 6.813193 5.588193 6.670863 8.347795 9.325436 44 H 7.261055 8.340701 3.696198 4.694892 7.081780 45 H 7.979196 6.701690 7.471970 9.321992 11.165793 46 H 5.535914 4.965285 4.288083 5.996053 9.448512 47 H 9.713279 8.508946 8.810425 10.755612 13.263523 48 H 7.846789 7.236306 6.354717 8.060396 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240427 0.000000 43 H 10.477863 7.589877 0.000000 44 H 5.812863 4.161989 9.319736 0.000000 45 H 11.661207 9.215423 2.264171 10.139504 0.000000 46 H 8.474604 7.866760 4.773329 7.333006 4.286454 47 H 13.207979 11.078438 4.708022 11.277714 2.455120 48 H 10.516630 10.006908 6.327834 8.855399 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993539303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3422 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000001071 -0.000000720 2 9 0.000000103 -0.000000843 -0.000000229 3 9 -0.000000073 0.000000186 -0.000000096 4 8 -0.000000066 0.000000409 0.000000015 5 7 -0.000000160 -0.000000425 0.000000794 6 7 0.000000193 -0.000000034 -0.000000505 7 7 -0.000000024 0.000000178 0.000001221 8 7 -0.000000294 -0.000000261 0.000001636 9 7 -0.000000070 0.000001034 0.000000012 10 6 0.000000024 -0.000000016 0.000000132 11 6 0.000000030 -0.000000118 -0.000000396 12 6 0.000000065 -0.000000537 0.000000426 13 6 0.000000010 0.000000038 -0.000000143 14 6 0.000000088 0.000000286 -0.000000968 15 6 0.000000073 -0.000000244 -0.000000394 16 6 0.000000052 -0.000000376 -0.000000006 17 6 -0.000000083 0.000000515 0.000000063 18 6 0.000000069 -0.000000303 -0.000000509 19 6 0.000000049 -0.000000350 -0.000000095 20 6 -0.000000081 0.000000599 0.000000060 21 6 0.000000060 -0.000000689 0.000001197 22 6 0.000000151 -0.000000769 -0.000000630 23 6 0.000000088 0.000000205 -0.000000070 24 6 -0.000000032 -0.000000008 -0.000000354 25 6 -0.000000239 -0.000000176 0.000001721 26 6 0.000000104 -0.000000234 -0.000000387 27 6 -0.000000015 0.000000463 -0.000000269 28 6 0.000000063 -0.000000047 -0.000000181 29 6 -0.000000165 0.000000765 -0.000000123 30 6 -0.000000047 0.000000531 -0.000000208 31 6 -0.000000174 0.000000820 0.000000013 32 1 0.000000188 -0.000000446 -0.000000710 33 1 -0.000000069 -0.000000453 0.000000476 34 1 0.000000044 -0.000000844 0.000000267 35 1 0.000000022 0.000000643 -0.000000806 36 1 0.000000078 0.000000466 -0.000000912 37 1 0.000000108 0.000000220 -0.000001283 38 1 -0.000000112 0.000000515 0.000000550 39 1 -0.000000120 0.000000835 0.000000182 40 1 0.000000103 -0.000000676 -0.000000208 41 1 -0.000000132 0.000000956 0.000000118 42 1 -0.000000013 -0.000000995 0.000001073 43 1 0.000000208 -0.000001124 -0.000000624 44 1 -0.000000262 0.000000303 0.000001911 45 1 0.000000176 -0.000000625 -0.000000606 46 1 0.000000007 0.000000710 -0.000000106 47 1 0.000000076 -0.000000192 -0.000000370 48 1 -0.000000176 0.000001180 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000527 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 0.000000037 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 119 187 DE= 8.19D-12 DEPred=-4.78D-11 R=-1.71D-01 Trust test=-1.71D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00216 0.00327 0.00358 0.00509 0.00695 Eigenvalues --- 0.00980 0.01130 0.01236 0.01586 0.01818 Eigenvalues --- 0.01867 0.02006 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02500 0.02543 Eigenvalues --- 0.02761 0.02976 0.03333 0.03987 0.04980 Eigenvalues --- 0.05192 0.05322 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06208 0.06613 0.06847 0.07844 Eigenvalues --- 0.08523 0.08566 0.09018 0.09463 0.12745 Eigenvalues --- 0.14253 0.15493 0.15827 0.15988 0.16002 Eigenvalues --- 0.16003 0.16005 0.16023 0.16029 0.16037 Eigenvalues --- 0.16074 0.16146 0.16245 0.17012 0.17827 Eigenvalues --- 0.18241 0.19869 0.21952 0.22029 0.22257 Eigenvalues --- 0.22918 0.23184 0.23419 0.24163 0.24267 Eigenvalues --- 0.24530 0.24905 0.24941 0.25136 0.25444 Eigenvalues --- 0.25760 0.26045 0.26533 0.27468 0.27909 Eigenvalues --- 0.28982 0.29437 0.29873 0.30937 0.32242 Eigenvalues --- 0.32823 0.33078 0.34497 0.34646 0.34722 Eigenvalues --- 0.34793 0.34970 0.35125 0.35269 0.35483 Eigenvalues --- 0.35544 0.35596 0.35638 0.35675 0.35731 Eigenvalues --- 0.35892 0.35942 0.36072 0.36123 0.36583 Eigenvalues --- 0.38405 0.41325 0.42921 0.43020 0.43120 Eigenvalues --- 0.43661 0.44718 0.45871 0.46542 0.46950 Eigenvalues --- 0.47373 0.47441 0.47974 0.48178 0.49032 Eigenvalues --- 0.49721 0.50069 0.51582 0.52421 0.53008 Eigenvalues --- 0.53964 0.55260 0.56767 0.59697 0.63837 Eigenvalues --- 0.66421 0.72932 1.31133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.06588092D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15986059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.880286D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759726 2.566671 2 9 0 -3.543448 -1.055012 1.754649 3 9 0 -7.013405 -1.082262 -1.381412 4 8 0 -0.862329 0.244482 -1.287209 5 7 0 -2.099028 2.037833 0.691483 6 7 0 1.536902 -1.035413 0.247052 7 7 0 -1.809552 2.731372 -0.433520 8 7 0 -3.459855 3.749816 0.707981 9 7 0 8.612173 1.017426 -1.643660 10 6 0 -1.548992 -0.227374 -0.153783 11 6 0 -0.892898 -1.582423 0.254270 12 6 0 -1.400888 0.801089 0.990619 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803448 -2.536941 -0.940209 15 6 0 0.470511 -1.411102 0.874471 16 6 0 -3.957856 -0.859284 0.478596 17 6 0 -3.517291 -0.278528 -1.772415 18 6 0 2.641098 -0.991997 1.073312 19 6 0 -5.295856 -1.076206 0.211070 20 6 0 -4.853215 -0.484085 -2.093823 21 6 0 -3.086823 2.660108 1.352023 22 6 0 2.395866 -1.350533 2.367412 23 6 0 -5.720538 -0.879306 -1.091551 24 6 0 3.935183 -0.570504 0.506054 25 6 0 -2.652986 3.745242 -0.378287 26 6 0 5.119442 -0.637662 1.247360 27 6 0 3.985954 -0.089353 -0.805798 28 6 0 6.322558 -0.229886 0.699562 29 6 0 5.185186 0.320053 -1.363218 30 6 0 6.361200 0.252939 -0.611906 31 6 0 7.606800 0.676015 -1.183748 32 1 0 -1.543582 -2.021497 1.015024 33 1 0 -0.341151 1.025308 1.121046 34 1 0 -1.805792 0.414226 1.924124 35 1 0 -0.140024 -2.123281 -1.698984 36 1 0 -1.788609 -2.697630 -1.382192 37 1 0 -0.408843 -3.503375 -0.619114 38 1 0 -1.035539 1.201917 -1.363735 39 1 0 -2.814122 0.022690 -2.538477 40 1 0 -5.978578 -1.386720 0.991350 41 1 0 -5.223743 -0.343251 -3.101754 42 1 0 -3.491591 2.291186 2.283626 43 1 0 3.081601 -1.391235 3.199724 44 1 0 -2.680978 4.504529 -1.146560 45 1 0 5.108606 -1.019409 2.261931 46 1 0 3.068354 -0.041277 -1.378717 47 1 0 7.236046 -0.286118 1.280150 48 1 0 5.216735 0.693707 -2.380216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629861 4.257932 6.293239 0.000000 5 N 5.098620 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122242 4.781458 7 N 5.972402 4.704378 6.520919 2.794751 1.352932 8 N 7.172566 4.918219 6.351556 4.797425 2.187009 9 N 9.349650 12.790724 15.768200 9.512659 11.010175 10 C 3.871291 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691023 2.935884 6.377609 2.405900 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118977 6.393303 2.803604 5.026878 15 C 1.748577 4.124728 7.823435 3.031548 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256455 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222283 9.962091 4.401698 5.638658 19 C 6.514867 2.335384 2.342223 4.862635 4.488624 20 C 7.391055 4.105140 2.351971 4.136255 4.658706 21 C 5.970952 3.764669 6.074130 4.212976 1.341372 22 C 1.717605 5.978149 10.132129 5.149385 5.873145 23 C 7.476087 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597609 11.121870 5.186147 6.576436 25 C 7.105454 5.327736 6.582120 4.035828 2.089622 26 C 4.709789 8.687761 12.422322 6.556204 7.718393 27 C 4.970123 8.011259 11.059073 4.883549 6.617687 28 C 6.082374 9.956511 13.524233 7.469597 8.721566 29 C 6.287466 9.370216 12.278943 6.048465 7.760950 30 C 6.764311 10.267101 13.463096 7.255032 8.744148 31 C 8.194884 11.660132 14.726880 8.480748 9.978685 32 H 2.772962 2.341069 6.045166 3.301370 4.109910 33 H 3.318794 3.870903 7.431226 2.584764 2.073611 34 H 3.408555 2.281848 6.347069 3.351357 2.059488 35 H 4.370564 4.965085 6.959018 2.509499 5.183329 36 H 4.781770 3.951889 5.468812 3.085943 5.178909 37 H 3.809015 4.631952 7.075530 3.833853 5.939644 38 H 5.231706 4.594307 6.399427 0.975981 2.460424 39 H 6.470618 4.486010 4.493740 2.329025 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183472 41 H 8.348628 5.187932 2.590097 4.760245 5.460957 42 H 5.864595 3.388148 6.100478 4.883940 2.130337 43 H 2.453821 6.789151 11.090150 6.193765 6.699903 44 H 8.045479 6.330036 7.073705 4.634141 3.130760 45 H 4.441693 8.666986 12.657845 7.060161 7.985175 46 H 4.893054 7.386580 10.135359 3.942119 5.942244 47 H 6.784520 10.817294 14.517734 8.512141 9.637992 48 H 7.108814 9.843573 12.398709 6.192858 8.047509 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630823 12.598811 0.000000 10 C 3.215017 2.983341 4.495785 10.344976 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543478 2.433346 3.607523 10.356042 1.545744 13 C 4.661413 3.415420 4.392583 11.794261 1.534859 14 C 3.023476 5.387402 7.021136 10.088721 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502454 4.282519 4.641597 12.885327 2.569405 17 C 5.495087 3.710593 4.731091 12.199179 2.548880 18 C 1.379797 5.995191 7.735625 6.861010 4.432523 19 C 6.832974 5.202639 5.187322 14.186493 3.859096 20 C 6.827682 4.728598 5.264739 13.556321 3.840253 21 C 6.021351 2.196512 1.319623 12.187659 3.601379 22 C 2.309339 6.495592 7.940828 7.767780 4.814542 23 C 7.381508 5.363377 5.456902 14.468208 4.325070 24 C 2.456619 6.692321 8.566944 5.386745 5.534374 25 C 6.387555 1.319986 1.353158 11.659586 4.129271 26 C 3.740778 7.885855 9.651178 4.826643 6.826386 27 C 2.828671 6.456235 8.512979 4.829998 5.574926 28 C 4.874027 8.728352 10.560951 3.505541 7.917670 29 C 4.211916 7.456887 9.528372 3.508449 6.863787 30 C 5.066707 8.540237 10.508253 2.591493 7.937992 31 C 6.466827 9.667214 11.640350 1.157089 9.257725 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921903 2.735604 4.161716 9.370468 2.157146 34 H 4.010938 3.305702 3.916771 11.028460 2.189816 35 H 2.789730 5.287379 7.162962 9.298820 2.822640 36 H 4.059116 5.511304 6.980791 11.047456 2.769218 37 H 3.259908 6.392847 7.979889 10.142291 3.499807 38 H 3.770641 1.950289 4.081802 9.653535 1.941776 39 H 5.273534 3.574487 4.984770 11.504365 2.711061 40 H 7.560412 6.030730 5.727850 15.020426 4.719814 41 H 7.576272 5.313142 5.863325 13.978914 4.712511 42 H 6.363932 3.225817 2.147385 12.788555 4.007218 43 H 3.351265 7.356611 8.685035 7.736100 5.834635 44 H 7.100959 2.100451 2.148387 11.829719 4.965673 45 H 4.100861 8.318336 9.928685 5.628261 7.126472 46 H 2.444745 5.689899 7.832254 5.650219 4.780688 47 H 5.840290 9.688383 11.446329 3.484483 8.901489 48 H 4.840823 7.570364 9.703606 3.489456 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675399 4.422629 5.905070 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814056 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900760 2.535537 3.615904 6.121883 5.427471 22 C 3.916007 4.576065 6.192786 4.752213 2.437116 23 C 5.060803 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530797 7.036632 5.330401 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157395 26 C 6.166606 6.682112 8.333417 6.593432 4.727559 27 C 5.211161 5.747874 7.034554 5.380253 4.114446 28 C 7.354620 7.797386 9.430521 7.667548 5.972630 29 C 6.571057 7.010586 8.300521 6.648691 5.498392 30 C 7.532646 7.944719 9.420311 7.695673 6.299093 31 C 8.911415 9.267252 10.721583 9.006368 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834568 4.233023 3.100830 35 H 2.162070 4.168414 3.552922 1.089489 2.739092 36 H 2.173475 4.245185 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769921 3.755746 39 H 3.750591 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073633 3.421957 5.642331 6.450194 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086879 2.874595 3.923986 6.397659 5.602759 43 H 4.950646 5.457026 7.195032 5.791830 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353403 6.877787 8.607193 6.892676 4.856994 46 H 4.553383 5.128104 6.179793 4.627253 3.701630 47 H 8.295334 8.709906 10.418304 8.638846 6.870417 48 H 7.031991 7.427448 8.542409 6.982357 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729302 4.310800 6.798870 4.487944 4.987980 22 C 6.646709 7.297451 1.365057 7.992975 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798464 1.474481 9.249585 9.165302 25 C 4.861953 4.345266 7.250924 5.529779 5.066682 26 C 9.112490 9.156483 2.509589 10.475908 10.518601 27 C 8.083723 7.567616 2.480818 9.389350 8.941237 28 C 10.302033 10.145721 3.778048 11.659434 11.522391 29 C 9.400976 8.732631 3.759061 10.690190 10.097025 30 C 10.435955 9.960614 4.269541 11.761414 11.335889 31 C 11.783964 11.180478 5.703927 13.095584 12.546953 32 H 2.732621 3.834486 4.309851 3.952148 4.793979 33 H 4.128557 4.489985 3.600779 5.458344 5.742156 34 H 2.888384 4.132013 4.740904 4.163711 5.122269 35 H 4.573334 3.848953 4.086572 5.597077 5.005699 36 H 3.398188 2.998778 5.344248 4.179507 3.846818 37 H 4.559789 4.625169 4.298077 5.519352 5.571653 38 H 4.022769 2.918532 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927921 3.393704 1.083075 42 H 3.660737 4.801620 7.060739 4.346285 5.358937 43 H 7.565810 8.337005 2.207954 8.900173 9.581537 44 H 5.748220 4.895788 7.966437 6.310733 5.522878 45 H 9.241573 9.551489 2.739007 10.604814 10.885634 46 H 7.313438 6.601667 2.664370 8.576625 7.966097 47 H 11.237191 11.178214 4.653450 12.602212 12.552813 48 H 9.734357 8.808966 4.626268 10.970958 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868489 0.000000 23 C 5.043309 8.835299 0.000000 24 C 7.775673 2.538227 9.791867 0.000000 25 C 2.087990 7.680930 5.595093 7.925382 0.000000 26 C 8.844718 3.029945 11.092073 1.398755 9.069907 27 C 7.889227 3.766725 9.742775 1.398227 7.678698 28 C 9.864797 4.410950 12.192867 2.419302 9.875413 29 C 9.015239 4.948612 10.974839 2.418631 8.610398 30 C 9.945684 5.212612 12.144153 2.795255 9.669866 31 C 11.167826 6.623554 13.418103 4.229659 10.739280 32 H 4.940910 4.218815 4.815519 5.690457 6.035509 33 H 3.203848 3.832664 6.120535 4.605634 3.871772 34 H 2.648081 4.578734 5.108107 5.994948 4.136968 35 H 6.393206 4.854220 5.749660 4.886780 6.519108 36 H 6.153589 5.777892 4.341756 6.391552 6.577657 37 H 7.003248 4.628224 5.943319 5.360811 7.591878 38 H 3.702625 5.675474 5.133692 5.598720 3.171079 39 H 4.708113 7.286801 3.369636 7.427931 4.306945 40 H 4.986898 8.486823 2.159289 9.959135 6.266777 41 H 5.781239 9.433177 2.138943 9.846514 5.544532 42 H 1.080659 6.923243 5.139265 8.155121 3.146953 43 H 7.607683 1.079181 9.805854 2.942458 8.489466 44 H 3.132015 8.509059 6.182849 8.500627 1.080530 45 H 9.029498 2.734909 11.337365 2.159060 9.482349 46 H 7.255386 4.024907 8.833424 2.140989 6.933420 47 H 10.735318 5.073703 13.185216 3.402322 10.807184 48 H 9.313722 5.888649 11.124701 3.401640 8.674796 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073756 7.511006 8.384840 33 H 5.709597 4.866111 6.793981 6.099947 6.965715 34 H 7.037282 6.422646 8.245271 7.725882 8.553199 35 H 6.208864 4.685972 7.148632 5.868602 7.006717 36 H 7.673278 6.362461 8.730091 7.598723 8.701643 37 H 6.500613 5.568180 7.600420 6.816557 7.742314 38 H 6.934383 5.214793 7.774885 6.282922 7.495169 39 H 8.815331 7.018245 9.696783 8.090648 9.378231 40 H 11.126216 10.208075 12.358856 11.536320 12.551057 41 H 11.224213 9.494966 12.156476 10.573944 11.864472 42 H 9.154337 8.433575 10.255855 9.616200 10.469768 43 H 2.921026 4.307778 4.254801 5.307920 5.290330 44 H 9.644663 8.103570 10.338593 8.912537 10.006141 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282754 3.277209 0.000000 34 H 9.915861 2.613037 1.778631 0.000000 35 H 8.253170 3.057151 4.231623 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540448 1.774279 37 H 9.057409 2.480725 4.851979 4.875153 1.772862 38 H 8.660196 4.038193 2.586020 3.467530 3.459954 39 H 10.528900 4.291892 4.529120 4.591823 3.529977 40 H 13.912168 4.480256 6.133129 4.639570 6.470635 41 H 13.013089 5.771304 6.598840 6.124999 5.566010 42 H 11.739069 4.899319 3.588776 2.548361 6.825079 43 H 6.630669 5.153879 4.677159 5.364089 5.908646 44 H 10.977125 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841824 5.931470 7.069534 6.667496 46 H 4.598915 5.560685 4.360177 5.905382 3.838098 47 H 2.670946 8.953418 7.691493 9.091755 8.164363 48 H 2.672875 8.037529 6.577149 8.241440 6.090515 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128708 4.680006 2.435970 0.000000 40 H 4.990794 6.172177 6.056492 4.945695 0.000000 41 H 4.505567 6.271614 4.790543 2.501493 4.290932 42 H 6.420799 7.176780 4.530115 5.371937 4.624075 43 H 6.813191 5.588190 6.670865 8.347795 9.325437 44 H 7.261056 8.340702 3.696197 4.694894 7.081782 45 H 7.979200 6.701698 7.471965 9.321990 11.165793 46 H 5.535911 4.965281 4.288087 5.996053 9.448513 47 H 9.713283 8.508953 8.810420 10.755610 13.263522 48 H 7.846787 7.236304 6.354718 8.060395 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240427 0.000000 43 H 10.477864 7.589883 0.000000 44 H 5.812865 4.161989 9.319739 0.000000 45 H 11.661206 9.215416 2.264168 10.139492 0.000000 46 H 8.474604 7.866767 4.773331 7.333012 4.286454 47 H 13.207978 11.078432 4.708021 11.277703 2.455119 48 H 10.516629 10.006912 6.327836 8.855401 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992607471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3267 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000000974 -0.000000717 2 9 0.000000122 -0.000000849 -0.000000217 3 9 -0.000000058 0.000000194 -0.000000086 4 8 -0.000000075 0.000000437 0.000000077 5 7 -0.000000105 -0.000000380 0.000000846 6 7 0.000000096 -0.000000062 -0.000000456 7 7 -0.000000086 0.000000147 0.000001252 8 7 -0.000000193 -0.000000302 0.000001658 9 7 -0.000000069 0.000001046 0.000000020 10 6 0.000000002 -0.000000033 0.000000108 11 6 0.000000065 -0.000000132 -0.000000476 12 6 -0.000000002 -0.000000484 0.000000388 13 6 0.000000007 0.000000043 -0.000000090 14 6 0.000000083 0.000000286 -0.000000928 15 6 0.000000101 -0.000000311 -0.000000475 16 6 0.000000067 -0.000000376 -0.000000057 17 6 -0.000000087 0.000000522 0.000000067 18 6 0.000000071 -0.000000299 -0.000000482 19 6 0.000000014 -0.000000345 -0.000000146 20 6 -0.000000092 0.000000585 0.000000072 21 6 0.000000012 -0.000000738 0.000001206 22 6 0.000000176 -0.000000800 -0.000000574 23 6 0.000000083 0.000000184 -0.000000051 24 6 -0.000000000 -0.000000014 -0.000000359 25 6 -0.000000239 -0.000000132 0.000001588 26 6 0.000000145 -0.000000276 -0.000000424 27 6 -0.000000024 0.000000533 -0.000000242 28 6 0.000000048 -0.000000016 -0.000000350 29 6 -0.000000046 0.000000791 -0.000000035 30 6 0.000000003 0.000000553 -0.000000199 31 6 -0.000000264 0.000000760 0.000000042 32 1 0.000000165 -0.000000459 -0.000000692 33 1 -0.000000002 -0.000000446 0.000000463 34 1 0.000000044 -0.000000845 0.000000286 35 1 0.000000020 0.000000652 -0.000000790 36 1 0.000000064 0.000000456 -0.000000924 37 1 0.000000116 0.000000234 -0.000001303 38 1 -0.000000105 0.000000503 0.000000546 39 1 -0.000000116 0.000000846 0.000000180 40 1 0.000000114 -0.000000672 -0.000000219 41 1 -0.000000125 0.000000957 0.000000133 42 1 -0.000000027 -0.000001016 0.000001090 43 1 0.000000207 -0.000001105 -0.000000630 44 1 -0.000000275 0.000000315 0.000001915 45 1 0.000000157 -0.000000657 -0.000000591 46 1 -0.000000042 0.000000700 -0.000000112 47 1 0.000000056 -0.000000197 -0.000000387 48 1 -0.000000169 0.000001177 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000037 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 119 188 Trust test= 0.00D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00177 0.00327 0.00363 0.00510 0.00698 Eigenvalues --- 0.00979 0.01133 0.01237 0.01586 0.01822 Eigenvalues --- 0.01867 0.02005 0.02049 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02503 0.02543 Eigenvalues --- 0.02763 0.02977 0.03352 0.03986 0.04981 Eigenvalues --- 0.05187 0.05321 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06210 0.06611 0.06853 0.07872 Eigenvalues --- 0.08528 0.08654 0.09024 0.09464 0.12746 Eigenvalues --- 0.14254 0.15493 0.15860 0.15988 0.16003 Eigenvalues --- 0.16003 0.16005 0.16024 0.16029 0.16037 Eigenvalues --- 0.16078 0.16149 0.16245 0.17023 0.17864 Eigenvalues --- 0.18259 0.19883 0.21941 0.22010 0.22256 Eigenvalues --- 0.22923 0.23189 0.23417 0.24167 0.24264 Eigenvalues --- 0.24544 0.24904 0.24941 0.25136 0.25443 Eigenvalues --- 0.25761 0.26045 0.26536 0.27465 0.27938 Eigenvalues --- 0.28989 0.29441 0.29887 0.30962 0.32244 Eigenvalues --- 0.32819 0.33092 0.34498 0.34645 0.34722 Eigenvalues --- 0.34793 0.34971 0.35125 0.35265 0.35483 Eigenvalues --- 0.35544 0.35597 0.35639 0.35676 0.35731 Eigenvalues --- 0.35894 0.35942 0.36078 0.36122 0.36574 Eigenvalues --- 0.38411 0.41371 0.42934 0.43058 0.43127 Eigenvalues --- 0.43665 0.44718 0.45873 0.46542 0.46948 Eigenvalues --- 0.47372 0.47460 0.47976 0.48178 0.49044 Eigenvalues --- 0.49722 0.50070 0.51589 0.52421 0.53034 Eigenvalues --- 0.54001 0.55293 0.56770 0.59689 0.63847 Eigenvalues --- 0.66433 0.73301 1.31237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.18404787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77143835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 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0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.205547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759702 2.566680 2 9 0 -3.543445 -1.055012 1.754650 3 9 0 -7.013405 -1.082270 -1.381408 4 8 0 -0.862330 0.244477 -1.287212 5 7 0 -2.099029 2.037834 0.691473 6 7 0 1.536902 -1.035417 0.247054 7 7 0 -1.809560 2.731365 -0.433536 8 7 0 -3.459850 3.749822 0.707972 9 7 0 8.612173 1.017429 -1.643655 10 6 0 -1.548992 -0.227376 -0.153784 11 6 0 -0.892897 -1.582424 0.254273 12 6 0 -1.400888 0.801091 0.990614 13 6 0 -3.031319 -0.457732 -0.478490 14 6 0 -0.803445 -2.536944 -0.940204 15 6 0 0.470511 -1.411099 0.874475 16 6 0 -3.957855 -0.859287 0.478597 17 6 0 -3.517292 -0.278534 -1.772414 18 6 0 2.641098 -0.991993 1.073315 19 6 0 -5.295855 -1.076211 0.211073 20 6 0 -4.853216 -0.484093 -2.093821 21 6 0 -3.086817 2.660117 1.352017 22 6 0 2.395863 -1.350513 2.367419 23 6 0 -5.720539 -0.879313 -1.091548 24 6 0 3.935183 -0.570504 0.506055 25 6 0 -2.652989 3.745238 -0.378303 26 6 0 5.119450 -0.637709 1.247345 27 6 0 3.985947 -0.089310 -0.805781 28 6 0 6.322565 -0.229932 0.699548 29 6 0 5.185180 0.320096 -1.363200 30 6 0 6.361201 0.252938 -0.611903 31 6 0 7.606801 0.676016 -1.183744 32 1 0 -1.543581 -2.021497 1.015027 33 1 0 -0.341151 1.025311 1.121038 34 1 0 -1.805791 0.414232 1.924121 35 1 0 -0.140023 -2.123284 -1.698980 36 1 0 -1.788607 -2.697636 -1.382187 37 1 0 -0.408838 -3.503376 -0.619108 38 1 0 -1.035542 1.201911 -1.363742 39 1 0 -2.814124 0.022684 -2.538478 40 1 0 -5.978576 -1.386723 0.991354 41 1 0 -5.223745 -0.343261 -3.101752 42 1 0 -3.491580 2.291202 2.283625 43 1 0 3.081596 -1.391200 3.199733 44 1 0 -2.680985 4.504521 -1.146581 45 1 0 5.108618 -1.019495 2.261901 46 1 0 3.068341 -0.041202 -1.378689 47 1 0 7.236059 -0.286199 1.280124 48 1 0 5.216723 0.693785 -2.380185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726754 4.677203 0.000000 4 O 4.629856 4.257931 6.293239 0.000000 5 N 5.098608 3.575246 6.179238 2.942915 0.000000 6 N 2.557510 5.299355 8.704128 3.122245 4.781462 7 N 5.972393 4.704378 6.520911 2.794748 1.352932 8 N 7.172551 4.918227 6.351565 4.797427 2.187009 9 N 9.349649 12.790722 15.768203 9.512661 11.010173 10 C 3.871285 2.881830 5.665485 1.406702 2.479552 11 C 2.836173 3.091067 6.355015 2.390539 3.840855 12 C 3.691012 2.935886 6.377608 2.405900 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909610 14 C 3.909411 4.118975 6.393304 2.803602 5.026878 15 C 1.748577 4.124724 7.823435 3.031548 4.304784 16 C 5.218950 1.355860 3.584093 3.730771 3.448748 17 C 6.256452 3.611618 3.608557 2.749143 3.667121 18 C 2.536730 6.222280 9.962090 4.401698 5.638658 19 C 6.514861 2.335384 2.342223 4.862635 4.488625 20 C 7.391051 4.105140 2.351971 4.136255 4.658704 21 C 5.970937 3.764679 6.074139 4.212978 1.341372 22 C 1.717605 5.978143 10.132126 5.149382 5.873138 23 C 7.476082 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597606 11.121871 5.186148 6.576437 25 C 7.105443 5.327739 6.582118 4.035828 2.089622 26 C 4.709790 8.687764 12.422324 6.556212 7.718417 27 C 4.970122 8.011250 11.059071 4.883541 6.617661 28 C 6.082373 9.956513 13.524236 7.469605 8.721587 29 C 6.287464 9.370208 12.278943 6.048459 7.760928 30 C 6.764310 10.267099 13.463098 7.255033 8.744148 31 C 8.194883 11.660129 14.726883 8.480749 9.978684 32 H 2.772964 2.341066 6.045165 3.301370 4.109912 33 H 3.318783 3.870904 7.431225 2.584762 2.073611 34 H 3.408543 2.281850 6.347069 3.351357 2.059488 35 H 4.370569 4.965083 6.959019 2.509496 5.183327 36 H 4.781775 3.951888 5.468814 3.085942 5.178910 37 H 3.809025 4.631951 7.075532 3.833852 5.939645 38 H 5.231701 4.594307 6.399425 0.975981 2.460424 39 H 6.470616 4.486010 4.493740 2.329026 3.873600 40 H 6.910527 2.573424 2.606446 5.833408 5.183474 41 H 8.348626 5.187932 2.590097 4.760246 5.460955 42 H 5.864579 3.388163 6.100494 4.883944 2.130338 43 H 2.453822 6.789143 11.090146 6.193760 6.699890 44 H 8.045469 6.330038 7.073701 4.634140 3.130760 45 H 4.441694 8.666993 12.657847 7.060173 7.985217 46 H 4.893052 7.386565 10.135356 3.942100 5.942195 47 H 6.784520 10.817300 14.517738 8.512152 9.638025 48 H 7.108812 9.843562 12.398709 6.192847 8.047471 6 7 8 9 10 6 N 0.000000 7 N 5.084354 0.000000 8 N 6.933865 2.250278 0.000000 9 N 7.605815 10.630827 12.598804 0.000000 10 C 3.215019 2.983338 4.495787 10.344977 0.000000 11 C 2.490622 4.463421 5.935312 10.035325 1.559848 12 C 3.543481 2.433346 3.607523 10.356040 1.545744 13 C 4.661414 3.415415 4.392589 11.794262 1.534859 14 C 3.023473 5.387398 7.021139 10.088721 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556737 16 C 5.502454 4.282516 4.641606 12.885326 2.569404 17 C 5.495090 3.710585 4.731096 12.199182 2.548880 18 C 1.379797 5.995194 7.735622 6.861009 4.432524 19 C 6.832974 5.202635 5.187332 14.186493 3.859096 20 C 6.827684 4.728590 5.264746 13.556324 3.840253 21 C 6.021353 2.196512 1.319623 12.187652 3.601382 22 C 2.309339 6.495588 7.940816 7.767778 4.814539 23 C 7.381509 5.363370 5.456911 14.468210 4.325069 24 C 2.456619 6.692327 8.566942 5.386745 5.534375 25 C 6.387560 1.319986 1.353158 11.659586 4.129271 26 C 3.740775 7.885885 9.651203 4.826643 6.826394 27 C 2.828674 6.456212 8.512947 4.829998 5.574918 28 C 4.874026 8.728380 10.560973 3.505541 7.917676 29 C 4.211919 7.456867 9.528342 3.508449 6.863781 30 C 5.066707 8.540242 10.508249 2.591493 7.937993 31 C 6.466827 9.667219 11.640345 1.157089 9.257726 32 H 3.324382 4.975819 6.088882 10.928999 2.141265 33 H 2.921906 2.735607 4.161714 9.370465 2.157145 34 H 4.010940 3.305702 3.916770 11.028457 2.189816 35 H 2.789728 5.287373 7.162963 9.298822 2.822639 36 H 4.059114 5.511300 6.980797 11.047457 2.769219 37 H 3.259903 6.392844 7.979893 10.142289 3.499807 38 H 3.770646 1.950286 4.081803 9.653538 1.941776 39 H 5.273537 3.574477 4.984772 11.504369 2.711062 40 H 7.560411 6.030726 5.727861 15.020425 4.719813 41 H 7.576275 5.313131 5.863331 13.978919 4.712511 42 H 6.363933 3.225817 2.147385 12.788544 4.007223 43 H 3.351265 7.356602 8.685016 7.736096 5.834630 44 H 7.100965 2.100451 2.148387 11.829722 4.965672 45 H 4.100856 8.318385 9.928732 5.628262 7.126483 46 H 2.444751 5.689847 7.832196 5.650220 4.780672 47 H 5.840287 9.688423 11.446366 3.484482 8.901499 48 H 4.840827 7.570325 9.703555 3.489456 7.181943 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902240 3.082162 0.000000 15 C 1.507608 2.899898 3.873272 2.486674 0.000000 16 C 3.157090 3.091456 1.391305 3.844194 4.480138 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675399 4.422628 5.905070 4.278552 2.219603 19 C 4.432172 4.393485 2.446658 4.862193 5.814054 20 C 4.733286 4.804582 2.435015 4.684621 6.165402 21 C 4.900763 2.535537 3.615911 6.121887 5.427470 22 C 3.916007 4.576059 6.192783 4.752216 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517448 24 C 4.939407 5.530798 7.036633 5.330399 3.584172 25 C 5.646420 3.479898 4.221152 6.572850 6.157395 26 C 6.166603 6.682130 8.333422 6.593417 4.727557 27 C 5.211163 5.747855 7.034548 5.380266 4.114447 28 C 7.354618 7.797400 9.430526 7.667537 5.972629 29 C 6.571060 7.010569 8.300517 6.648702 5.498393 30 C 7.532646 7.944718 9.420312 7.695673 6.299093 31 C 8.911415 9.267251 10.721584 9.006368 7.714853 32 H 1.093124 2.826298 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758333 1.088596 2.834568 4.233024 3.100829 35 H 2.162070 4.168413 3.552921 1.089488 2.739092 36 H 2.173475 4.245186 2.716279 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092158 2.716922 38 H 3.223483 2.416015 2.742483 3.769919 3.755747 39 H 3.750592 3.880418 2.126387 3.626155 4.949020 40 H 5.142539 5.073634 3.421957 5.642331 6.450191 41 H 5.617355 5.715876 3.420722 5.387354 7.026749 42 H 5.086884 2.874595 3.923997 6.397666 5.602758 43 H 4.950647 5.457015 7.195028 5.791835 3.496426 44 H 6.496964 4.463366 5.019266 7.290403 7.000796 45 H 6.353397 6.877818 8.607201 6.892650 4.856990 46 H 4.553388 5.128066 6.179782 4.627281 3.701633 47 H 8.295330 8.709930 10.418311 8.638828 6.870415 48 H 7.031996 7.427420 8.542402 6.982377 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749504 1.389334 8.151899 2.420551 0.000000 21 C 3.729312 4.310806 6.798867 4.487955 4.987987 22 C 6.646705 7.297449 1.365057 7.992972 8.555845 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249585 9.165303 25 C 4.861954 4.345262 7.250925 5.529780 5.066679 26 C 9.112493 9.156488 2.509588 10.475911 10.518605 27 C 8.083717 7.567614 2.480818 9.389345 8.941236 28 C 10.302036 10.145726 3.778047 11.659437 11.522395 29 C 9.400971 8.732630 3.759061 10.690187 10.097025 30 C 10.435955 9.960616 4.269541 11.761414 11.335892 31 C 11.783964 11.180481 5.703927 13.095585 12.546956 32 H 2.732619 3.834486 4.309851 3.952147 4.793978 33 H 4.128557 4.489984 3.600778 5.458344 5.742155 34 H 2.888385 4.132013 4.740903 4.163712 5.122269 35 H 4.573333 3.848953 4.086572 5.597076 5.005700 36 H 3.398188 2.998781 5.344248 4.179508 3.846820 37 H 4.559790 4.625171 4.298075 5.519353 5.571655 38 H 4.022768 2.918529 4.926474 5.081353 4.236774 39 H 3.344956 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393703 1.083075 42 H 3.660753 4.801630 7.060733 4.346302 5.358950 43 H 7.565804 8.337003 2.207954 8.900169 9.581535 44 H 5.748220 4.895783 7.966440 6.310731 5.522872 45 H 9.241579 9.551495 2.739005 10.604818 10.885638 46 H 7.313427 6.601660 2.664370 8.576617 7.966093 47 H 11.237197 11.178221 4.653449 12.602217 12.552818 48 H 9.734349 8.808963 4.626268 10.970953 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868477 0.000000 23 C 5.043318 8.835296 0.000000 24 C 7.775671 2.538227 9.791867 0.000000 25 C 2.087990 7.680923 5.595091 7.925386 0.000000 26 C 8.844740 3.029947 11.092076 1.398755 9.069937 27 C 7.889197 3.766722 9.742773 1.398227 7.678670 28 C 9.864815 4.410950 12.192870 2.419302 9.875440 29 C 9.015211 4.948610 10.974838 2.418631 8.610372 30 C 9.945679 5.212611 12.144154 2.795255 9.669868 31 C 11.167820 6.623553 13.418105 4.229659 10.739281 32 H 4.940915 4.218816 4.815518 5.690456 6.035510 33 H 3.203845 3.832656 6.120534 4.605634 3.871773 34 H 2.648080 4.578727 5.108108 5.994948 4.136968 35 H 6.393207 4.854224 5.749660 4.886779 6.519105 36 H 6.153595 5.777895 4.341758 6.391550 6.577656 37 H 7.003252 4.628230 5.943321 5.360807 7.591878 38 H 3.702626 5.675471 5.133690 5.598724 3.171078 39 H 4.708117 7.286800 3.369637 7.427934 4.306940 40 H 4.986909 8.486819 2.159289 9.959133 6.266778 41 H 5.781245 9.433176 2.138943 9.846516 5.544527 42 H 1.080659 6.923228 5.139281 8.155116 3.146953 43 H 7.607664 1.079182 9.805851 2.942457 8.489453 44 H 3.132015 8.509054 6.182846 8.500633 1.080530 45 H 9.029540 2.734913 11.337368 2.159060 9.482400 46 H 7.255333 4.024903 8.833419 2.140990 6.933363 47 H 10.735350 5.073704 13.185221 3.402322 10.807227 48 H 9.313677 5.888646 11.124699 3.401640 8.674749 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809172 6.133870 8.073753 7.511008 8.384840 33 H 5.709619 4.866086 6.793998 6.099926 6.965714 34 H 7.037298 6.422628 8.245284 7.725866 8.553197 35 H 6.208850 4.685988 7.148620 5.868615 7.006717 36 H 7.673264 6.362474 8.730080 7.598734 8.701643 37 H 6.500590 5.568198 7.600400 6.816572 7.742311 38 H 6.934400 5.214779 7.774901 6.282911 7.495173 39 H 8.815337 7.018244 9.696789 8.090649 9.378235 40 H 11.126218 10.208069 12.358858 11.536316 12.551056 41 H 11.224216 9.494967 12.156480 10.573946 11.864475 42 H 9.154355 8.433544 10.255869 9.616171 10.469760 43 H 2.921029 4.307773 4.254802 5.307914 5.290327 44 H 9.644697 8.103543 10.338624 8.912512 10.006146 45 H 1.084067 3.396514 2.130264 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865399 2.146345 3.400132 1.083926 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282752 3.277211 0.000000 34 H 9.915858 2.613040 1.778631 0.000000 35 H 8.253171 3.057151 4.231620 4.726587 0.000000 36 H 9.984718 2.502766 4.713979 4.540450 1.774279 37 H 9.057406 2.480727 4.851979 4.875156 1.772862 38 H 8.660200 4.038193 2.586021 3.467530 3.459951 39 H 10.528904 4.291893 4.529119 4.591822 3.529979 40 H 13.912167 4.480253 6.133130 4.639571 6.470635 41 H 13.013093 5.771304 6.598839 6.124998 5.566011 42 H 11.739060 4.899327 3.588772 2.548360 6.825082 43 H 6.630666 5.153881 4.677147 5.364078 5.908652 44 H 10.977129 6.968152 4.766741 5.188992 7.119650 45 H 4.581282 6.841817 5.931508 7.069564 6.667471 46 H 4.598915 5.560690 4.360129 5.905348 3.838132 47 H 2.670946 8.953414 7.691521 9.091777 8.164345 48 H 2.672874 8.037533 6.577115 8.241414 6.090538 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971639 4.804890 0.000000 39 H 3.128711 4.680008 2.435967 0.000000 40 H 4.990794 6.172178 6.056491 4.945695 0.000000 41 H 4.505570 6.271617 4.790541 2.501493 4.290932 42 H 6.420809 7.176788 4.530117 5.371945 4.624094 43 H 6.813196 5.588199 6.670859 8.347794 9.325432 44 H 7.261054 8.340701 3.696197 4.694887 7.081781 45 H 7.979176 6.701657 7.471991 9.321997 11.165797 46 H 5.535937 4.965319 4.288054 5.996048 9.448504 47 H 9.713265 8.508923 8.810442 10.755618 13.263526 48 H 7.846807 7.236332 6.354697 8.060394 11.875627 41 42 43 44 45 41 H 0.000000 42 H 6.240438 0.000000 43 H 10.477862 7.589861 0.000000 44 H 5.812857 4.161989 9.319727 0.000000 45 H 11.661209 9.215454 2.264180 10.139548 0.000000 46 H 8.474602 7.866715 4.773324 7.332954 4.286454 47 H 13.207983 11.078459 4.708024 11.277751 2.455120 48 H 10.516630 10.006868 6.327829 8.855353 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995354817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2386 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2826 2481. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000001179 -0.000000649 2 9 0.000000051 -0.000000824 -0.000000352 3 9 -0.000000061 0.000000175 -0.000000099 4 8 0.000000006 0.000000326 -0.000000062 5 7 -0.000000227 -0.000000596 0.000000973 6 7 0.000000196 0.000000015 -0.000000713 7 7 0.000000166 0.000000143 0.000001056 8 7 -0.000000453 -0.000000425 0.000001538 9 7 -0.000000031 0.000001015 -0.000000022 10 6 0.000000026 -0.000000027 0.000000018 11 6 -0.000000047 -0.000000260 -0.000000327 12 6 -0.000000024 -0.000000518 0.000000470 13 6 -0.000000029 0.000000046 -0.000000084 14 6 0.000000141 0.000000277 -0.000000958 15 6 0.000000142 -0.000000124 -0.000000370 16 6 -0.000000098 -0.000000411 0.000000140 17 6 -0.000000097 0.000000505 0.000000030 18 6 -0.000000173 -0.000000346 -0.000000520 19 6 0.000000304 -0.000000338 0.000000060 20 6 -0.000000080 0.000000613 0.000000043 21 6 0.000000101 -0.000000494 0.000001197 22 6 0.000000138 -0.000000817 -0.000000464 23 6 0.000000021 0.000000228 -0.000000151 24 6 0.000000039 0.000000035 -0.000000333 25 6 -0.000000369 0.000000088 0.000001944 26 6 0.000000188 -0.000000278 -0.000000174 27 6 -0.000000057 0.000000459 -0.000000447 28 6 0.000000100 -0.000000146 0.000000096 29 6 -0.000000281 0.000000793 -0.000000278 30 6 -0.000000008 0.000000565 -0.000000331 31 6 -0.000000168 0.000000870 0.000000033 32 1 0.000000213 -0.000000397 -0.000000754 33 1 0.000000021 -0.000000443 0.000000496 34 1 0.000000049 -0.000000859 0.000000264 35 1 0.000000011 0.000000628 -0.000000812 36 1 0.000000106 0.000000488 -0.000000884 37 1 0.000000073 0.000000282 -0.000001271 38 1 -0.000000155 0.000000557 0.000000559 39 1 -0.000000098 0.000000835 0.000000155 40 1 0.000000080 -0.000000677 -0.000000221 41 1 -0.000000145 0.000000955 0.000000091 42 1 0.000000052 -0.000000980 0.000000977 43 1 0.000000170 -0.000001152 -0.000000653 44 1 -0.000000219 0.000000247 0.000001909 45 1 0.000000181 -0.000000539 -0.000000693 46 1 0.000000039 0.000000693 -0.000000090 47 1 0.000000095 -0.000000169 -0.000000349 48 1 -0.000000184 0.000001160 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000080 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 189 DE= 3.55D-11 DEPred=-1.21D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00237 0.00327 0.00360 0.00509 0.00697 Eigenvalues --- 0.00981 0.01132 0.01236 0.01586 0.01821 Eigenvalues --- 0.01868 0.02006 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02502 0.02543 Eigenvalues --- 0.02763 0.02976 0.03341 0.03987 0.04980 Eigenvalues --- 0.05195 0.05324 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06211 0.06614 0.06858 0.07868 Eigenvalues --- 0.08529 0.08572 0.08991 0.09463 0.12749 Eigenvalues --- 0.14256 0.15492 0.15828 0.15988 0.16002 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16037 Eigenvalues --- 0.16072 0.16144 0.16247 0.17019 0.17861 Eigenvalues --- 0.18236 0.19872 0.21946 0.22012 0.22256 Eigenvalues --- 0.22919 0.23189 0.23408 0.24165 0.24267 Eigenvalues --- 0.24535 0.24905 0.24936 0.25134 0.25438 Eigenvalues --- 0.25760 0.26045 0.26533 0.27465 0.27926 Eigenvalues --- 0.28984 0.29440 0.29891 0.30948 0.32232 Eigenvalues --- 0.32818 0.33090 0.34499 0.34645 0.34722 Eigenvalues --- 0.34793 0.34970 0.35125 0.35270 0.35482 Eigenvalues --- 0.35544 0.35596 0.35639 0.35675 0.35731 Eigenvalues --- 0.35893 0.35942 0.36074 0.36122 0.36569 Eigenvalues --- 0.38422 0.41356 0.42922 0.43049 0.43122 Eigenvalues --- 0.43664 0.44718 0.45874 0.46542 0.46951 Eigenvalues --- 0.47374 0.47428 0.47975 0.48178 0.49040 Eigenvalues --- 0.49721 0.50069 0.51583 0.52426 0.53031 Eigenvalues --- 0.53971 0.55293 0.56770 0.59677 0.63833 Eigenvalues --- 0.66466 0.73681 1.31208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.23056746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36956995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 -0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79978 0.00000 0.00000 0.00001 0.00001 -2.79978 D6 -0.71854 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40386 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00001 -0.00001 -0.99011 D11 1.09652 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0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14113 -0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 -0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 -0.00000 -0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17368 0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01871 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94781 0.00000 0.00000 0.00002 0.00002 1.94783 D64 -1.22015 -0.00000 0.00000 0.00001 0.00001 -1.22013 D65 -2.15828 0.00000 0.00000 0.00002 0.00002 -2.15826 D66 0.95695 -0.00000 0.00000 0.00001 0.00001 0.95696 D67 -0.09074 0.00000 0.00000 0.00002 0.00002 -0.09072 D68 3.02448 -0.00000 0.00000 0.00001 0.00001 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13286 -0.00000 0.00000 -0.00001 -0.00001 -3.13287 D87 3.13772 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02250 -0.00000 0.00000 -0.00007 -0.00007 -3.02256 D90 0.12005 -0.00000 0.00000 -0.00007 -0.00007 0.11998 D91 0.12580 -0.00000 0.00000 -0.00007 -0.00007 0.12573 D92 -3.01484 -0.00000 0.00000 -0.00007 -0.00007 -3.01491 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D102 0.01528 -0.00000 0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12726 -0.00000 0.00000 -0.00001 -0.00001 -3.12727 D105 3.13583 0.00000 0.00000 0.00001 0.00001 3.13584 D106 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13031 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.024688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759740 2.566667 2 9 0 -3.543448 -1.055009 1.754649 3 9 0 -7.013404 -1.082259 -1.381413 4 8 0 -0.862329 0.244484 -1.287209 5 7 0 -2.099028 2.037833 0.691486 6 7 0 1.536901 -1.035410 0.247052 7 7 0 -1.809549 2.731375 -0.433515 8 7 0 -3.459862 3.749811 0.707980 9 7 0 8.612173 1.017425 -1.643662 10 6 0 -1.548991 -0.227373 -0.153782 11 6 0 -0.892898 -1.582422 0.254270 12 6 0 -1.400887 0.801089 0.990621 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803449 -2.536940 -0.940209 15 6 0 0.470512 -1.411103 0.874470 16 6 0 -3.957857 -0.859281 0.478596 17 6 0 -3.517290 -0.278526 -1.772414 18 6 0 2.641099 -0.992000 1.073311 19 6 0 -5.295856 -1.076202 0.211070 20 6 0 -4.853214 -0.484082 -2.093823 21 6 0 -3.086828 2.660104 1.352022 22 6 0 2.395869 -1.350545 2.367409 23 6 0 -5.720538 -0.879302 -1.091551 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652987 3.745242 -0.378283 26 6 0 5.119441 -0.637648 1.247365 27 6 0 3.985956 -0.089365 -0.805803 28 6 0 6.322556 -0.229873 0.699567 29 6 0 5.185189 0.320041 -1.363223 30 6 0 6.361200 0.252939 -0.611906 31 6 0 7.606801 0.676015 -1.183749 32 1 0 -1.543582 -2.021496 1.015024 33 1 0 -0.341150 1.025308 1.121047 34 1 0 -1.805791 0.414225 1.924125 35 1 0 -0.140025 -2.123281 -1.698984 36 1 0 -1.788610 -2.697627 -1.382192 37 1 0 -0.408846 -3.503374 -0.619114 38 1 0 -1.035537 1.201919 -1.363733 39 1 0 -2.814121 0.022692 -2.538477 40 1 0 -5.978578 -1.386716 0.991350 41 1 0 -5.223742 -0.343249 -3.101754 42 1 0 -3.491599 2.291179 2.283621 43 1 0 3.081606 -1.391255 3.199719 44 1 0 -2.680977 4.504530 -1.146556 45 1 0 5.108603 -1.019383 2.261940 46 1 0 3.068358 -0.041298 -1.378725 47 1 0 7.236043 -0.286094 1.280158 48 1 0 5.216739 0.693686 -2.380224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098630 3.575240 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122241 4.781456 7 N 5.972410 4.704378 6.520922 2.794753 1.352932 8 N 7.172577 4.918211 6.351545 4.797424 2.187009 9 N 9.349650 12.790725 15.768200 9.512659 11.010176 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840854 12 C 3.691032 2.935883 6.377609 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118978 6.393302 2.803604 5.026878 15 C 1.748576 4.124729 7.823436 3.031549 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222284 9.962091 4.401699 5.638659 19 C 6.514870 2.335384 2.342224 4.862634 4.488622 20 C 7.391057 4.105140 2.351971 4.136254 4.658706 21 C 5.970964 3.764661 6.074121 4.212974 1.341372 22 C 1.717605 5.978152 10.132130 5.149388 5.873153 23 C 7.476089 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597610 11.121870 5.186147 6.576436 25 C 7.105464 5.327732 6.582118 4.035828 2.089622 26 C 4.709789 8.687760 12.422322 6.556202 7.718386 27 C 4.970124 8.011262 11.059073 4.883551 6.617694 28 C 6.082373 9.956510 13.524233 7.469596 8.721561 29 C 6.287467 9.370219 12.278943 6.048467 7.760956 30 C 6.764311 10.267102 13.463096 7.255031 8.744149 31 C 8.194884 11.660132 14.726880 8.480747 9.978685 32 H 2.772961 2.341070 6.045166 3.301370 4.109909 33 H 3.318804 3.870902 7.431226 2.584765 2.073611 34 H 3.408564 2.281847 6.347069 3.351357 2.059488 35 H 4.370560 4.965086 6.959018 2.509501 5.183330 36 H 4.781766 3.951889 5.468811 3.085942 5.178908 37 H 3.809007 4.631952 7.075528 3.833854 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460425 39 H 6.470620 4.486010 4.493740 2.329024 3.873604 40 H 6.910537 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460958 42 H 5.864608 3.388137 6.100464 4.883938 2.130337 43 H 2.453821 6.789155 11.090152 6.193770 6.699913 44 H 8.045488 6.330033 7.073704 4.634140 3.130760 45 H 4.441693 8.666984 12.657845 7.060159 7.985164 46 H 4.893055 7.386584 10.135361 3.942124 5.942258 47 H 6.784520 10.817292 14.517733 8.512139 9.637983 48 H 7.108815 9.843576 12.398710 6.192861 8.047519 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630822 12.598817 0.000000 10 C 3.215015 2.983342 4.495782 10.344976 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356043 1.545745 13 C 4.661412 3.415423 4.392577 11.794261 1.534859 14 C 3.023478 5.387404 7.021132 10.088721 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556739 16 C 5.502454 4.282521 4.641589 12.885327 2.569405 17 C 5.495086 3.710598 4.731084 12.199178 2.548880 18 C 1.379797 5.995191 7.735629 6.861010 4.432524 19 C 6.832973 5.202641 5.187312 14.186493 3.859096 20 C 6.827681 4.728603 5.264730 13.556320 3.840253 21 C 6.021350 2.196512 1.319623 12.187664 3.601376 22 C 2.309339 6.495597 7.940839 7.767780 4.814545 23 C 7.381508 5.363380 5.456891 14.468207 4.325070 24 C 2.456619 6.692319 8.566947 5.386745 5.534374 25 C 6.387553 1.319986 1.353158 11.659588 4.129271 26 C 3.740779 7.885846 9.651174 4.826643 6.826384 27 C 2.828670 6.456241 8.512991 4.829998 5.574928 28 C 4.874028 8.728344 10.560949 3.505541 7.917668 29 C 4.211916 7.456892 9.528384 3.508449 6.863788 30 C 5.066707 8.540235 10.508257 2.591493 7.937992 31 C 6.466827 9.667212 11.640355 1.157089 9.257725 32 H 3.324383 4.975820 6.088874 10.928999 2.141264 33 H 2.921900 2.735603 4.161719 9.370469 2.157146 34 H 4.010935 3.305702 3.916771 11.028460 2.189815 35 H 2.789732 5.287382 7.162961 9.298821 2.822641 36 H 4.059117 5.511306 6.980786 11.047456 2.769218 37 H 3.259912 6.392849 7.979886 10.142293 3.499807 38 H 3.770638 1.950291 4.081801 9.653534 1.941776 39 H 5.273532 3.574492 4.984765 11.504364 2.711061 40 H 7.560412 6.030731 5.727839 15.020426 4.719814 41 H 7.576271 5.313147 5.863317 13.978913 4.712511 42 H 6.363931 3.225817 2.147385 12.788562 4.007214 43 H 3.351265 7.356620 8.685051 7.736101 5.834639 44 H 7.100956 2.100451 2.148387 11.829719 4.965672 45 H 4.100864 8.318322 9.928675 5.628261 7.126468 46 H 2.444743 5.689913 7.832273 5.650219 4.780693 47 H 5.840291 9.688370 11.446322 3.484483 8.901486 48 H 4.840822 7.570374 9.703623 3.489457 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082161 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157092 3.091455 1.391306 3.844195 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675399 4.422630 5.905070 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814056 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900757 2.535537 3.615898 6.121880 5.427472 22 C 3.916007 4.576071 6.192788 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191188 6.517450 24 C 4.939407 5.530797 7.036632 5.330402 3.584172 25 C 5.646419 3.479898 4.221151 6.572850 6.157396 26 C 6.166608 6.682107 8.333416 6.593437 4.727560 27 C 5.211160 5.747880 7.034555 5.380250 4.114445 28 C 7.354621 7.797382 9.430520 7.667553 5.972631 29 C 6.571057 7.010590 8.300522 6.648689 5.498392 30 C 7.532646 7.944719 9.420311 7.695675 6.299093 31 C 8.911415 9.267252 10.721583 9.006369 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834568 4.233022 3.100830 35 H 2.162071 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223483 2.416015 2.742485 3.769922 3.755745 39 H 3.750590 3.880420 2.126387 3.626152 4.949018 40 H 5.142541 5.073633 3.421957 5.642331 6.450195 41 H 5.617354 5.715878 3.420722 5.387351 7.026749 42 H 5.086875 2.874595 3.923977 6.397653 5.602760 43 H 4.950645 5.457034 7.195035 5.791826 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353406 6.877778 8.607191 6.892684 4.856996 46 H 4.553382 5.128115 6.179797 4.627246 3.701630 47 H 8.295336 8.709900 10.418302 8.638852 6.870418 48 H 7.031990 7.427456 8.542411 6.982352 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729294 4.310794 6.798874 4.487935 4.987972 22 C 6.646712 7.297452 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798463 1.474481 9.249586 9.165302 25 C 4.861950 4.345265 7.250926 5.529776 5.066681 26 C 9.112489 9.156482 2.509589 10.475907 10.518600 27 C 8.083725 7.567617 2.480818 9.389351 8.941237 28 C 10.302032 10.145720 3.778048 11.659434 11.522390 29 C 9.400977 8.732632 3.759061 10.690191 10.097025 30 C 10.435955 9.960613 4.269542 11.761414 11.335888 31 C 11.783965 11.180477 5.703927 13.095584 12.546953 32 H 2.732622 3.834486 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600781 5.458343 5.742157 34 H 2.888383 4.132014 4.740905 4.163710 5.122270 35 H 4.573335 3.848953 4.086572 5.597077 5.005699 36 H 3.398188 2.998777 5.344248 4.179506 3.846816 37 H 4.559789 4.625168 4.298077 5.519351 5.571651 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660725 4.801611 7.060744 4.346270 5.358926 43 H 7.565813 8.337008 2.207954 8.900176 9.581540 44 H 5.748218 4.895788 7.966439 6.310730 5.522878 45 H 9.241571 9.551488 2.739008 10.604813 10.885633 46 H 7.313441 6.601669 2.664370 8.576628 7.966098 47 H 11.237190 11.178212 4.653450 12.602210 12.552811 48 H 9.734360 8.808966 4.626269 10.970959 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868499 0.000000 23 C 5.043300 8.835301 0.000000 24 C 7.775676 2.538227 9.791867 0.000000 25 C 2.087989 7.680938 5.595090 7.925383 0.000000 26 C 8.844714 3.029944 11.092072 1.398755 9.069900 27 C 7.889237 3.766726 9.742776 1.398227 7.678707 28 C 9.864795 4.410949 12.192866 2.419302 9.875407 29 C 9.015249 4.948614 10.974840 2.418631 8.610406 30 C 9.945688 5.212613 12.144152 2.795255 9.669867 31 C 11.167831 6.623555 13.418102 4.229659 10.739281 32 H 4.940906 4.218814 4.815519 5.690457 6.035507 33 H 3.203850 3.832671 6.120535 4.605634 3.871772 34 H 2.648081 4.578740 5.108108 5.994948 4.136968 35 H 6.393204 4.854218 5.749660 4.886781 6.519109 36 H 6.153583 5.777889 4.341755 6.391553 6.577655 37 H 7.003244 4.628220 5.943318 5.360814 7.591877 38 H 3.702624 5.675477 5.133693 5.598718 3.171079 39 H 4.708109 7.286802 3.369636 7.427930 4.306946 40 H 4.986888 8.486826 2.159289 9.959136 6.266773 41 H 5.781232 9.433178 2.138943 9.846514 5.544532 42 H 1.080659 6.923255 5.139252 8.155126 3.146952 43 H 7.607698 1.079181 9.805857 2.942459 8.489479 44 H 3.132014 8.509067 6.182848 8.500627 1.080530 45 H 9.029489 2.734907 11.337364 2.159061 9.482336 46 H 7.255403 4.024909 8.833426 2.140989 6.933437 47 H 10.735312 5.073702 13.185215 3.402323 10.807173 48 H 9.313736 5.888650 11.124702 3.401640 8.674810 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709591 4.866117 6.793976 6.099953 6.965715 34 H 7.037277 6.422651 8.245267 7.725886 8.553199 35 H 6.208869 4.685969 7.148636 5.868599 7.006718 36 H 7.673282 6.362458 8.730095 7.598721 8.701644 37 H 6.500621 5.568177 7.600427 6.816555 7.742317 38 H 6.934377 5.214796 7.774880 6.282924 7.495167 39 H 8.815330 7.018245 9.696782 8.090648 9.378230 40 H 11.126215 10.208076 12.358856 11.536322 12.551057 41 H 11.224212 9.494966 12.156475 10.573943 11.864471 42 H 9.154336 8.433586 10.255856 9.616211 10.469774 43 H 2.921024 4.307781 4.254801 5.307922 5.290331 44 H 9.644655 8.103579 10.338585 8.912545 10.006141 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282754 3.277209 0.000000 34 H 9.915861 2.613035 1.778631 0.000000 35 H 8.253171 3.057151 4.231624 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540446 1.774279 37 H 9.057411 2.480725 4.851980 4.875151 1.772862 38 H 8.660194 4.038193 2.586020 3.467530 3.459956 39 H 10.528899 4.291892 4.529121 4.591823 3.529977 40 H 13.912168 4.480257 6.133129 4.639570 6.470636 41 H 13.013088 5.771304 6.598841 6.124999 5.566009 42 H 11.739075 4.899314 3.588779 2.548361 6.825075 43 H 6.630671 5.153878 4.677169 5.364097 5.908643 44 H 10.977125 6.968150 4.766739 5.188991 7.119656 45 H 4.581281 6.841827 5.931459 7.069525 6.667504 46 H 4.598915 5.560684 4.360190 5.905391 3.838090 47 H 2.670947 8.953420 7.691485 9.091749 8.164369 48 H 2.672875 8.037528 6.577158 8.241446 6.090509 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128706 4.680004 2.435972 0.000000 40 H 4.990794 6.172176 6.056493 4.945695 0.000000 41 H 4.505565 6.271612 4.790545 2.501493 4.290932 42 H 6.420790 7.176774 4.530113 5.371931 4.624061 43 H 6.813188 5.588183 6.670870 8.347797 9.325441 44 H 7.261055 8.340702 3.696198 4.694896 7.081779 45 H 7.979208 6.701710 7.471957 9.321988 11.165792 46 H 5.535904 4.965271 4.288096 5.996055 9.448516 47 H 9.713288 8.508963 8.810413 10.755608 13.263521 48 H 7.846782 7.236299 6.354723 8.060396 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240416 0.000000 43 H 10.477866 7.589899 0.000000 44 H 5.812866 4.161989 9.319750 0.000000 45 H 11.661206 9.215409 2.264164 10.139478 0.000000 46 H 8.474604 7.866783 4.773333 7.333029 4.286455 47 H 13.207977 11.078429 4.708019 11.277691 2.455119 48 H 10.516628 10.006927 6.327838 8.855416 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991298320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2009 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2891 1266. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 -0.000000915 -0.000000719 2 9 0.000000155 -0.000000856 -0.000000146 3 9 -0.000000049 0.000000212 -0.000000079 4 8 -0.000000105 0.000000484 0.000000173 5 7 -0.000000111 -0.000000333 0.000000923 6 7 0.000000049 -0.000000033 -0.000000284 7 7 -0.000000137 0.000000140 0.000001218 8 7 0.000000090 -0.000000387 0.000001723 9 7 -0.000000203 0.000001029 0.000000091 10 6 0.000000018 -0.000000039 0.000000112 11 6 0.000000112 -0.000000051 -0.000000597 12 6 0.000000072 -0.000000488 0.000000355 13 6 0.000000005 0.000000031 -0.000000033 14 6 0.000000038 0.000000322 -0.000000918 15 6 0.000000092 -0.000000384 -0.000000556 16 6 0.000000161 -0.000000359 -0.000000168 17 6 -0.000000078 0.000000529 0.000000069 18 6 0.000000208 -0.000000276 -0.000000438 19 6 -0.000000140 -0.000000335 -0.000000278 20 6 -0.000000100 0.000000572 0.000000070 21 6 -0.000000137 -0.000000720 0.000001128 22 6 0.000000171 -0.000000808 -0.000000693 23 6 0.000000095 0.000000144 0.000000043 24 6 0.000000026 -0.000000042 -0.000000373 25 6 -0.000000302 -0.000000116 0.000001511 26 6 0.000000053 -0.000000206 -0.000000571 27 6 -0.000000021 0.000000491 -0.000000098 28 6 -0.000000032 0.000000066 -0.000000475 29 6 -0.000000018 0.000000732 0.000000028 30 6 -0.000000088 0.000000503 -0.000000067 31 6 0.000000015 0.000000812 -0.000000101 32 1 0.000000121 -0.000000501 -0.000000634 33 1 -0.000000034 -0.000000454 0.000000439 34 1 0.000000039 -0.000000837 0.000000295 35 1 0.000000028 0.000000661 -0.000000777 36 1 0.000000037 0.000000435 -0.000000950 37 1 0.000000150 0.000000177 -0.000001314 38 1 -0.000000088 0.000000479 0.000000540 39 1 -0.000000116 0.000000852 0.000000184 40 1 0.000000132 -0.000000664 -0.000000222 41 1 -0.000000113 0.000000956 0.000000155 42 1 -0.000000047 -0.000001051 0.000001127 43 1 0.000000229 -0.000001089 -0.000000634 44 1 -0.000000280 0.000000336 0.000001917 45 1 0.000000141 -0.000000693 -0.000000522 46 1 -0.000000082 0.000000675 -0.000000133 47 1 0.000000066 -0.000000171 -0.000000397 48 1 -0.000000137 0.000001171 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000526 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 0.000000032 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 119 190 DE= -3.32D-11 DEPred=-3.02D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00220 0.00327 0.00360 0.00509 0.00696 Eigenvalues --- 0.00980 0.01133 0.01236 0.01585 0.01821 Eigenvalues --- 0.01868 0.02005 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02502 0.02543 Eigenvalues --- 0.02764 0.02976 0.03341 0.03987 0.04979 Eigenvalues --- 0.05193 0.05324 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06210 0.06611 0.06847 0.07868 Eigenvalues --- 0.08526 0.08547 0.08980 0.09464 0.12748 Eigenvalues --- 0.14253 0.15493 0.15808 0.15988 0.16002 Eigenvalues --- 0.16003 0.16004 0.16023 0.16029 0.16037 Eigenvalues --- 0.16070 0.16141 0.16247 0.17011 0.17856 Eigenvalues --- 0.18231 0.19875 0.21944 0.22009 0.22256 Eigenvalues --- 0.22922 0.23187 0.23406 0.24163 0.24265 Eigenvalues --- 0.24534 0.24903 0.24935 0.25128 0.25439 Eigenvalues --- 0.25760 0.26046 0.26531 0.27453 0.27917 Eigenvalues --- 0.28987 0.29440 0.29889 0.30933 0.32226 Eigenvalues --- 0.32812 0.33090 0.34494 0.34645 0.34722 Eigenvalues --- 0.34794 0.34971 0.35124 0.35266 0.35483 Eigenvalues --- 0.35544 0.35595 0.35638 0.35675 0.35731 Eigenvalues --- 0.35894 0.35942 0.36068 0.36122 0.36561 Eigenvalues --- 0.38421 0.41352 0.42914 0.43057 0.43122 Eigenvalues --- 0.43665 0.44718 0.45876 0.46542 0.46945 Eigenvalues --- 0.47372 0.47423 0.47974 0.48178 0.49013 Eigenvalues --- 0.49724 0.50068 0.51585 0.52425 0.53037 Eigenvalues --- 0.53967 0.55272 0.56767 0.59686 0.63829 Eigenvalues --- 0.66459 0.73596 1.31193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.06453713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19506464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D5 -2.79978 0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71853 0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40387 0.00000 0.00000 -0.00000 -0.00000 1.40387 D8 3.11044 -0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99011 0.00000 0.00000 0.00000 0.00000 -0.99010 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-0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.787763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759732 2.566670 2 9 0 -3.543447 -1.055011 1.754650 3 9 0 -7.013406 -1.082259 -1.381409 4 8 0 -0.862329 0.244480 -1.287211 5 7 0 -2.099026 2.037833 0.691481 6 7 0 1.536901 -1.035413 0.247052 7 7 0 -1.809550 2.731370 -0.433523 8 7 0 -3.459851 3.749818 0.707978 9 7 0 8.612171 1.017433 -1.643658 10 6 0 -1.548992 -0.227375 -0.153783 11 6 0 -0.892898 -1.582425 0.254270 12 6 0 -1.400886 0.801088 0.990617 13 6 0 -3.031319 -0.457729 -0.478490 14 6 0 -0.803449 -2.536943 -0.940208 15 6 0 0.470511 -1.411104 0.874471 16 6 0 -3.957856 -0.859283 0.478597 17 6 0 -3.517292 -0.278529 -1.772414 18 6 0 2.641098 -0.991999 1.073312 19 6 0 -5.295856 -1.076204 0.211072 20 6 0 -4.853216 -0.484085 -2.093821 21 6 0 -3.086820 2.660110 1.352021 22 6 0 2.395867 -1.350538 2.367411 23 6 0 -5.720539 -0.879304 -1.091549 24 6 0 3.935182 -0.570503 0.506054 25 6 0 -2.652983 3.745241 -0.378290 26 6 0 5.119442 -0.637663 1.247360 27 6 0 3.985953 -0.089350 -0.805797 28 6 0 6.322557 -0.229886 0.699563 29 6 0 5.185185 0.320058 -1.363216 30 6 0 6.361199 0.252942 -0.611904 31 6 0 7.606799 0.676020 -1.183746 32 1 0 -1.543582 -2.021498 1.015024 33 1 0 -0.341150 1.025307 1.121044 34 1 0 -1.805791 0.414226 1.924122 35 1 0 -0.140025 -2.123284 -1.698984 36 1 0 -1.788610 -2.697631 -1.382192 37 1 0 -0.408845 -3.503377 -0.619113 38 1 0 -1.035538 1.201915 -1.363737 39 1 0 -2.814123 0.022688 -2.538477 40 1 0 -5.978578 -1.386716 0.991353 41 1 0 -5.223745 -0.343252 -3.101752 42 1 0 -3.491588 2.291189 2.283624 43 1 0 3.081602 -1.391241 3.199723 44 1 0 -2.680975 4.504527 -1.146564 45 1 0 5.108606 -1.019413 2.261930 46 1 0 3.068352 -0.041272 -1.378716 47 1 0 7.236046 -0.286119 1.280150 48 1 0 5.216733 0.693715 -2.380212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098624 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299356 8.704127 3.122242 4.781456 7 N 5.972405 4.704379 6.520918 2.794751 1.352932 8 N 7.172569 4.918219 6.351556 4.797426 2.187009 9 N 9.349650 12.790722 15.768201 9.512659 11.010170 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691026 2.935884 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118977 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222282 9.962091 4.401699 5.638657 19 C 6.514867 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970956 3.764670 6.074129 4.212977 1.341372 22 C 1.717605 5.978148 10.132129 5.149387 5.873147 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597607 11.121870 5.186147 6.576433 25 C 7.105458 5.327736 6.582119 4.035828 2.089622 26 C 4.709789 8.687760 12.422322 6.556204 7.718391 27 C 4.970124 8.011257 11.059073 4.883548 6.617682 28 C 6.082373 9.956509 13.524234 7.469598 8.721564 29 C 6.287466 9.370214 12.278943 6.048464 7.760945 30 C 6.764311 10.267100 13.463096 7.255031 8.744144 31 C 8.194884 11.660130 14.726881 8.480747 9.978680 32 H 2.772962 2.341069 6.045166 3.301370 4.109910 33 H 3.318798 3.870902 7.431225 2.584765 2.073611 34 H 3.408559 2.281847 6.347067 3.351357 2.059488 35 H 4.370562 4.965086 6.959020 2.509499 5.183329 36 H 4.781768 3.951889 5.468813 3.085941 5.178909 37 H 3.809012 4.631952 7.075530 3.833853 5.939644 38 H 5.231709 4.594307 6.399427 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864599 3.388149 6.100477 4.883941 2.130337 43 H 2.453821 6.789150 11.090150 6.193767 6.699906 44 H 8.045482 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666985 12.657845 7.060163 7.985175 46 H 4.893054 7.386578 10.135360 3.942117 5.942238 47 H 6.784520 10.817292 14.517735 8.512142 9.637990 48 H 7.108814 9.843571 12.398710 6.192856 8.047502 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630818 12.598803 0.000000 10 C 3.215016 2.983341 4.495785 10.344975 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356039 1.545744 13 C 4.661412 3.415420 4.392584 11.794261 1.534859 14 C 3.023478 5.387402 7.021136 10.088723 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282519 4.641598 12.885326 2.569405 17 C 5.495087 3.710593 4.731091 12.199179 2.548880 18 C 1.379797 5.995190 7.735624 6.861010 4.432523 19 C 6.832974 5.202639 5.187322 14.186492 3.859096 20 C 6.827682 4.728598 5.264739 13.556321 3.840253 21 C 6.021349 2.196512 1.319623 12.187653 3.601379 22 C 2.309339 6.495594 7.940829 7.767780 4.814543 23 C 7.381508 5.363376 5.456902 14.468208 4.325069 24 C 2.456619 6.692319 8.566941 5.386745 5.534373 25 C 6.387553 1.319986 1.353158 11.659580 4.129271 26 C 3.740778 7.885854 9.651176 4.826643 6.826386 27 C 2.828671 6.456230 8.512973 4.829998 5.574924 28 C 4.874027 8.728350 10.560948 3.505541 7.917669 29 C 4.211917 7.456881 9.528365 3.508449 6.863785 30 C 5.066707 8.540232 10.508247 2.591493 7.937991 31 C 6.466827 9.667209 11.640344 1.157089 9.257724 32 H 3.324383 4.975820 6.088879 10.928999 2.141265 33 H 2.921900 2.735604 4.161716 9.370464 2.157146 34 H 4.010936 3.305702 3.916771 11.028457 2.189815 35 H 2.789731 5.287379 7.162963 9.298822 2.822641 36 H 4.059117 5.511304 6.980792 11.047458 2.769218 37 H 3.259910 6.392847 7.979890 10.142295 3.499807 38 H 3.770639 1.950289 4.081802 9.653532 1.941776 39 H 5.273534 3.574487 4.984770 11.504365 2.711061 40 H 7.560411 6.030730 5.727850 15.020425 4.719814 41 H 7.576273 5.313141 5.863325 13.978915 4.712511 42 H 6.363930 3.225817 2.147385 12.788549 4.007219 43 H 3.351265 7.356614 8.685038 7.736100 5.834637 44 H 7.100956 2.100451 2.148387 11.829711 4.965673 45 H 4.100861 8.318337 9.928685 5.628261 7.126472 46 H 2.444745 5.689892 7.832247 5.650219 4.780686 47 H 5.840290 9.688381 11.446326 3.484483 8.901489 48 H 4.840823 7.570356 9.703597 3.489456 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675399 4.422628 5.905070 4.278553 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165402 21 C 4.900760 2.535537 3.615905 6.121884 5.427471 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517449 24 C 4.939407 5.530795 7.036632 5.330402 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157395 26 C 6.166607 6.682111 8.333417 6.593432 4.727559 27 C 5.211161 5.747871 7.034553 5.380255 4.114446 28 C 7.354620 7.797384 9.430521 7.667549 5.972630 29 C 6.571058 7.010582 8.300520 6.648693 5.498392 30 C 7.532646 7.944716 9.420311 7.695675 6.299093 31 C 8.911415 9.267249 10.721582 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750591 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086880 2.874596 3.923986 6.397660 5.602759 43 H 4.950646 5.457028 7.195033 5.791829 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353403 6.877787 8.607193 6.892676 4.856994 46 H 4.553383 5.128100 6.179792 4.627257 3.701631 47 H 8.295334 8.709905 10.418303 8.638847 6.870417 48 H 7.031992 7.427443 8.542408 6.982360 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729302 4.310800 6.798869 4.487944 4.987979 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249585 9.165302 25 C 4.861953 4.345266 7.250923 5.529779 5.066682 26 C 9.112489 9.156483 2.509589 10.475908 10.518602 27 C 8.083722 7.567616 2.480818 9.389349 8.941237 28 C 10.302032 10.145721 3.778048 11.659434 11.522392 29 C 9.400974 8.732631 3.759061 10.690189 10.097025 30 C 10.435954 9.960614 4.269541 11.761414 11.335890 31 C 11.783963 11.180478 5.703927 13.095584 12.546954 32 H 2.732621 3.834486 4.309851 3.952148 4.793979 33 H 4.128557 4.489985 3.600778 5.458343 5.742156 34 H 2.888382 4.132013 4.740904 4.163709 5.122268 35 H 4.573335 3.848954 4.086572 5.597078 5.005701 36 H 3.398189 2.998778 5.344249 4.179508 3.846819 37 H 4.559790 4.625169 4.298078 5.519352 5.571653 38 H 4.022769 2.918532 4.926471 5.081354 4.236777 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660738 4.801620 7.060738 4.346285 5.358936 43 H 7.565810 8.337006 2.207954 8.900173 9.581538 44 H 5.748220 4.895788 7.966437 6.310733 5.522878 45 H 9.241572 9.551490 2.739007 10.604814 10.885635 46 H 7.313437 6.601667 2.664370 8.576625 7.966097 47 H 11.237190 11.178215 4.653450 12.602211 12.552813 48 H 9.734356 8.808965 4.626268 10.970957 10.142638 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043308 8.835299 0.000000 24 C 7.775670 2.538227 9.791867 0.000000 25 C 2.087989 7.680932 5.595092 7.925379 0.000000 26 C 8.844716 3.029945 11.092073 1.398755 9.069905 27 C 7.889222 3.766725 9.742775 1.398227 7.678692 28 C 9.864794 4.410950 12.192867 2.419302 9.875410 29 C 9.015233 4.948612 10.974839 2.418631 8.610391 30 C 9.945679 5.212612 12.144153 2.795255 9.669861 31 C 11.167821 6.623554 13.418103 4.229659 10.739274 32 H 4.940911 4.218814 4.815519 5.690457 6.035509 33 H 3.203847 3.832666 6.120534 4.605631 3.871772 34 H 2.648081 4.578736 5.108106 5.994947 4.136968 35 H 6.393206 4.854220 5.749661 4.886781 6.519109 36 H 6.153589 5.777891 4.341757 6.391553 6.577656 37 H 7.003248 4.628223 5.943320 5.360814 7.591878 38 H 3.702625 5.675475 5.133692 5.598718 3.171079 39 H 4.708113 7.286802 3.369636 7.427932 4.306945 40 H 4.986897 8.486823 2.159289 9.959134 6.266777 41 H 5.781238 9.433178 2.138943 9.846515 5.544532 42 H 1.080659 6.923245 5.139265 8.155119 3.146953 43 H 7.607686 1.079181 9.805855 2.942458 8.489469 44 H 3.132014 8.509061 6.182849 8.500625 1.080530 45 H 9.029498 2.734909 11.337365 2.159061 9.482350 46 H 7.255380 4.024907 8.833424 2.140989 6.933413 47 H 10.735315 5.073703 13.185216 3.402322 10.807182 48 H 9.313714 5.888649 11.124701 3.401640 8.674787 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073756 7.511006 8.384840 33 H 5.709596 4.866106 6.793979 6.099943 6.965712 34 H 7.037282 6.422643 8.245270 7.725879 8.553197 35 H 6.208865 4.685975 7.148632 5.868604 7.006718 36 H 7.673278 6.362463 8.730092 7.598725 8.701645 37 H 6.500615 5.568184 7.600422 6.816562 7.742317 38 H 6.934382 5.214790 7.774884 6.282919 7.495167 39 H 8.815332 7.018245 9.696784 8.090649 9.378232 40 H 11.126215 10.208074 12.358856 11.536319 12.551056 41 H 11.224214 9.494967 12.156477 10.573945 11.864473 42 H 9.154336 8.433570 10.255853 9.616194 10.469764 43 H 2.921026 4.307778 4.254801 5.307920 5.290330 44 H 9.644662 8.103564 10.338590 8.912530 10.006135 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282750 3.277209 0.000000 34 H 9.915858 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231623 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540447 1.774279 37 H 9.057412 2.480725 4.851979 4.875153 1.772862 38 H 8.660193 4.038193 2.586021 3.467530 3.459954 39 H 10.528901 4.291892 4.529121 4.591822 3.529978 40 H 13.912167 4.480256 6.133129 4.639569 6.470637 41 H 13.013090 5.771304 6.598840 6.124998 5.566012 42 H 11.739064 4.899321 3.588776 2.548361 6.825080 43 H 6.630669 5.153878 4.677161 5.364092 5.908645 44 H 10.977119 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841824 5.931470 7.069535 6.667495 46 H 4.598915 5.560685 4.360171 5.905378 3.838102 47 H 2.670946 8.953418 7.691492 9.091754 8.164363 48 H 2.672875 8.037529 6.577143 8.241436 6.090518 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128708 4.680006 2.435971 0.000000 40 H 4.990795 6.172177 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790544 2.501493 4.290932 42 H 6.420799 7.176781 4.530115 5.371938 4.624075 43 H 6.813190 5.588188 6.670867 8.347797 9.325437 44 H 7.261055 8.340702 3.696197 4.694894 7.081782 45 H 7.979200 6.701698 7.471965 9.321991 11.165792 46 H 5.535914 4.965286 4.288083 5.996053 9.448512 47 H 9.713283 8.508954 8.810419 10.755611 13.263521 48 H 7.846790 7.236310 6.354714 8.060395 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240426 0.000000 43 H 10.477865 7.589885 0.000000 44 H 5.812865 4.161989 9.319742 0.000000 45 H 11.661207 9.215416 2.264168 10.139493 0.000000 46 H 8.474605 7.866761 4.773331 7.333004 4.286454 47 H 13.207979 11.078430 4.708020 11.277701 2.455119 48 H 10.516630 10.006905 6.327836 8.855392 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992644458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3130 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000001018 -0.000000679 2 9 0.000000112 -0.000000852 -0.000000244 3 9 -0.000000041 0.000000194 -0.000000081 4 8 -0.000000077 0.000000458 0.000000144 5 7 -0.000000083 -0.000000339 0.000000906 6 7 0.000000021 0.000000013 -0.000000446 7 7 -0.000000107 0.000000100 0.000001264 8 7 -0.000000277 -0.000000430 0.000001625 9 7 -0.000000183 0.000000998 0.000000067 10 6 -0.000000013 -0.000000030 0.000000017 11 6 0.000000063 -0.000000145 -0.000000515 12 6 -0.000000014 -0.000000428 0.000000421 13 6 -0.000000033 0.000000034 -0.000000021 14 6 0.000000083 0.000000314 -0.000000905 15 6 0.000000155 -0.000000293 -0.000000542 16 6 0.000000061 -0.000000363 -0.000000111 17 6 -0.000000053 0.000000514 0.000000105 18 6 0.000000035 -0.000000284 -0.000000481 19 6 0.000000098 -0.000000337 -0.000000104 20 6 -0.000000067 0.000000589 0.000000052 21 6 -0.000000002 -0.000000750 0.000001216 22 6 0.000000175 -0.000000856 -0.000000560 23 6 -0.000000003 0.000000167 -0.000000058 24 6 0.000000053 -0.000000003 -0.000000354 25 6 -0.000000138 0.000000003 0.000001578 26 6 0.000000058 -0.000000245 -0.000000393 27 6 -0.000000070 0.000000455 -0.000000196 28 6 0.000000019 -0.000000028 -0.000000144 29 6 -0.000000207 0.000000746 -0.000000175 30 6 -0.000000090 0.000000517 -0.000000153 31 6 0.000000153 0.000000904 -0.000000143 32 1 0.000000144 -0.000000458 -0.000000687 33 1 0.000000004 -0.000000459 0.000000450 34 1 0.000000068 -0.000000837 0.000000274 35 1 0.000000016 0.000000646 -0.000000781 36 1 0.000000068 0.000000455 -0.000000923 37 1 0.000000122 0.000000231 -0.000001305 38 1 -0.000000113 0.000000473 0.000000552 39 1 -0.000000121 0.000000846 0.000000172 40 1 0.000000100 -0.000000669 -0.000000231 41 1 -0.000000130 0.000000954 0.000000127 42 1 -0.000000018 -0.000001046 0.000001063 43 1 0.000000199 -0.000001125 -0.000000645 44 1 -0.000000267 0.000000328 0.000001903 45 1 0.000000149 -0.000000587 -0.000000593 46 1 -0.000000034 0.000000637 -0.000000127 47 1 0.000000094 -0.000000125 -0.000000372 48 1 -0.000000125 0.000001131 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000523 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 0.000000048 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 119 191 DE= -2.82D-11 DEPred=-2.79D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00301 0.00327 0.00358 0.00507 0.00695 Eigenvalues --- 0.00990 0.01131 0.01235 0.01585 0.01818 Eigenvalues --- 0.01868 0.02008 0.02049 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02498 0.02543 Eigenvalues --- 0.02767 0.02975 0.03326 0.03987 0.04979 Eigenvalues --- 0.05205 0.05327 0.05495 0.05609 0.05690 Eigenvalues --- 0.05862 0.06208 0.06620 0.06844 0.07843 Eigenvalues --- 0.08378 0.08530 0.08953 0.09463 0.12750 Eigenvalues --- 0.14249 0.15492 0.15723 0.15988 0.16000 Eigenvalues --- 0.16003 0.16004 0.16022 0.16029 0.16037 Eigenvalues --- 0.16061 0.16138 0.16246 0.16992 0.17840 Eigenvalues --- 0.18216 0.19864 0.21951 0.22013 0.22257 Eigenvalues --- 0.22917 0.23185 0.23392 0.24156 0.24266 Eigenvalues --- 0.24526 0.24906 0.24927 0.25120 0.25432 Eigenvalues --- 0.25760 0.26046 0.26533 0.27455 0.27886 Eigenvalues --- 0.28981 0.29439 0.29883 0.30883 0.32212 Eigenvalues --- 0.32804 0.33084 0.34492 0.34644 0.34721 Eigenvalues --- 0.34794 0.34970 0.35124 0.35268 0.35483 Eigenvalues --- 0.35544 0.35593 0.35636 0.35674 0.35731 Eigenvalues --- 0.35893 0.35942 0.36057 0.36122 0.36549 Eigenvalues --- 0.38420 0.41299 0.42881 0.43026 0.43120 Eigenvalues --- 0.43664 0.44719 0.45877 0.46542 0.46946 Eigenvalues --- 0.47362 0.47377 0.47971 0.48179 0.48984 Eigenvalues --- 0.49723 0.50069 0.51574 0.52425 0.53016 Eigenvalues --- 0.53961 0.55235 0.56767 0.59678 0.63811 Eigenvalues --- 0.66464 0.73407 1.31073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.66073679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.00721216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.085348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739665 -1.759755 2.566661 2 9 0 -3.543449 -1.055013 1.754647 3 9 0 -7.013404 -1.082252 -1.381415 4 8 0 -0.862329 0.244490 -1.287206 5 7 0 -2.099029 2.037832 0.691494 6 7 0 1.536901 -1.035406 0.247051 7 7 0 -1.809543 2.731381 -0.433500 8 7 0 -3.459870 3.749805 0.707986 9 7 0 8.612175 1.017419 -1.643667 10 6 0 -1.548991 -0.227371 -0.153781 11 6 0 -0.892897 -1.582421 0.254268 12 6 0 -1.400888 0.801087 0.990626 13 6 0 -3.031318 -0.457723 -0.478490 14 6 0 -0.803449 -2.536936 -0.940214 15 6 0 0.470513 -1.411104 0.874467 16 6 0 -3.957857 -0.859281 0.478595 17 6 0 -3.517290 -0.278518 -1.772414 18 6 0 2.641100 -0.992002 1.073309 19 6 0 -5.295856 -1.076201 0.211068 20 6 0 -4.853214 -0.484073 -2.093823 21 6 0 -3.086838 2.660096 1.352025 22 6 0 2.395872 -1.350558 2.367404 23 6 0 -5.720538 -0.879297 -1.091553 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652986 3.745244 -0.378271 26 6 0 5.119435 -0.637609 1.247377 27 6 0 3.985964 -0.089402 -0.805818 28 6 0 6.322551 -0.229836 0.699578 29 6 0 5.185196 0.320002 -1.363239 30 6 0 6.361202 0.252937 -0.611909 31 6 0 7.606802 0.676011 -1.183753 32 1 0 -1.543581 -2.021496 1.015020 33 1 0 -0.341152 1.025307 1.121055 34 1 0 -1.805794 0.414219 1.924128 35 1 0 -0.140026 -2.123275 -1.698989 36 1 0 -1.788612 -2.697621 -1.382197 37 1 0 -0.408847 -3.503371 -0.619122 38 1 0 -1.035533 1.201927 -1.363725 39 1 0 -2.814120 0.022702 -2.538475 40 1 0 -5.978578 -1.386717 0.991347 41 1 0 -5.223742 -0.343236 -3.101754 42 1 0 -3.491615 2.291165 2.283620 43 1 0 3.081610 -1.391279 3.199712 44 1 0 -2.680973 4.504536 -1.146539 45 1 0 5.108593 -1.019310 2.261965 46 1 0 3.068370 -0.041363 -1.378750 47 1 0 7.236033 -0.286027 1.280181 48 1 0 5.216751 0.693617 -2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416004 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629867 4.257932 6.293238 0.000000 5 N 5.098638 3.575240 6.179236 2.942916 0.000000 6 N 2.557510 5.299358 8.704127 3.122240 4.781455 7 N 5.972415 4.704381 6.520928 2.794755 1.352932 8 N 7.172588 4.918208 6.351533 4.797421 2.187009 9 N 9.349651 12.790728 15.768200 9.512661 11.010183 10 C 3.871298 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355016 2.390540 3.840853 12 C 3.691039 2.935882 6.377608 2.405902 1.451351 13 C 5.018819 2.367685 4.130656 2.419017 2.909608 14 C 3.909396 4.118977 6.393301 2.803605 5.026878 15 C 1.748576 4.124731 7.823437 3.031549 4.304787 16 C 5.218963 1.355860 3.584093 3.730771 3.448743 17 C 6.256460 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222286 9.962092 4.401700 5.638662 19 C 6.514873 2.335384 2.342224 4.862634 4.488621 20 C 7.391059 4.105141 2.351971 4.136254 4.658704 21 C 5.970975 3.764656 6.074108 4.212972 1.341372 22 C 1.717605 5.978156 10.132132 5.149391 5.873159 23 C 7.476092 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597611 11.121871 5.186147 6.576438 25 C 7.105471 5.327733 6.582116 4.035826 2.089622 26 C 4.709789 8.687756 12.422321 6.556197 7.718369 27 C 4.970125 8.011270 11.059076 4.883560 6.617719 28 C 6.082373 9.956507 13.524232 7.469591 8.721548 29 C 6.287468 9.370226 12.278945 6.048475 7.760980 30 C 6.764312 10.267104 13.463096 7.255033 8.744154 31 C 8.194885 11.660135 14.726880 8.480749 9.978691 32 H 2.772960 2.341070 6.045168 3.301370 4.109908 33 H 3.318812 3.870901 7.431225 2.584767 2.073611 34 H 3.408573 2.281844 6.347066 3.351358 2.059489 35 H 4.370557 4.965086 6.959017 2.509502 5.183331 36 H 4.781762 3.951887 5.468810 3.085943 5.178907 37 H 3.809001 4.631950 7.075527 3.833855 5.939643 38 H 5.231713 4.594308 6.399432 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873603 40 H 6.910540 2.573424 2.606446 5.833408 5.183469 41 H 8.348632 5.187932 2.590097 4.760244 5.460956 42 H 5.864622 3.388127 6.100444 4.883935 2.130337 43 H 2.453820 6.789159 11.090155 6.193773 6.699924 44 H 8.045494 6.330035 7.073706 4.634139 3.130759 45 H 4.441693 8.666976 12.657843 7.060150 7.985131 46 H 4.893057 7.386597 10.135365 3.942143 5.942304 47 H 6.784519 10.817286 14.517731 8.512132 9.637959 48 H 7.108816 9.843587 12.398713 6.192873 8.047557 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630823 12.598829 0.000000 10 C 3.215015 2.983344 4.495779 10.344978 0.000000 11 C 2.490623 4.463424 5.935305 10.035324 1.559847 12 C 3.543475 2.433345 3.607524 10.356048 1.545744 13 C 4.661412 3.415428 4.392571 11.794262 1.534859 14 C 3.023480 5.387407 7.021129 10.088720 2.551157 15 C 1.293053 4.906080 6.489269 8.861456 2.556739 16 C 5.502454 4.282525 4.641582 12.885329 2.569405 17 C 5.495086 3.710604 4.731075 12.199178 2.548880 18 C 1.379797 5.995188 7.735634 6.861011 4.432525 19 C 6.832974 5.202646 5.187303 14.186494 3.859096 20 C 6.827681 4.728609 5.264719 13.556320 3.840253 21 C 6.021350 2.196512 1.319623 12.187677 3.601373 22 C 2.309339 6.495599 7.940849 7.767782 4.814547 23 C 7.381508 5.363386 5.456880 14.468207 4.325069 24 C 2.456619 6.692316 8.566952 5.386746 5.534374 25 C 6.387550 1.319986 1.353158 11.659594 4.129270 26 C 3.740781 7.885822 9.651157 4.826644 6.826379 27 C 2.828668 6.456264 8.513023 4.829998 5.574936 28 C 4.874029 8.728323 10.560936 3.505542 7.917664 29 C 4.211914 7.456913 9.528415 3.508449 6.863795 30 C 5.066706 8.540234 10.508266 2.591493 7.937993 31 C 6.466826 9.667212 11.640366 1.157089 9.257726 32 H 3.324383 4.975821 6.088871 10.928998 2.141264 33 H 2.921901 2.735600 4.161720 9.370476 2.157147 34 H 4.010936 3.305702 3.916772 11.028467 2.189815 35 H 2.789734 5.287385 7.162958 9.298819 2.822642 36 H 4.059119 5.511309 6.980779 11.047455 2.769217 37 H 3.259915 6.392851 7.979882 10.142292 3.499807 38 H 3.770633 1.950293 4.081799 9.653532 1.941776 39 H 5.273531 3.574498 4.984757 11.504363 2.711061 40 H 7.560412 6.030736 5.727831 15.020428 4.719814 41 H 7.576271 5.313153 5.863305 13.978912 4.712511 42 H 6.363934 3.225817 2.147385 12.788579 4.007209 43 H 3.351265 7.356626 8.685068 7.736104 5.834643 44 H 7.100952 2.100451 2.148387 11.829722 4.965672 45 H 4.100868 8.318283 9.928639 5.628260 7.126459 46 H 2.444739 5.689961 7.832327 5.650219 4.780709 47 H 5.840293 9.688338 11.446295 3.484484 8.901479 48 H 4.840819 7.570412 9.703672 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844194 4.480143 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422632 5.905071 4.278553 2.219603 19 C 4.432174 4.393483 2.446658 4.862192 5.814057 20 C 4.733286 4.804582 2.435015 4.684618 6.165403 21 C 4.900754 2.535537 3.615890 6.121875 5.427474 22 C 3.916006 4.576077 6.192790 4.752208 2.437115 23 C 5.060803 5.081194 2.790246 5.191188 6.517450 24 C 4.939408 5.530799 7.036633 5.330403 3.584172 25 C 5.646418 3.479897 4.221151 6.572850 6.157396 26 C 6.166610 6.682095 8.333412 6.593448 4.727562 27 C 5.211158 5.747900 7.034561 5.380238 4.114444 28 C 7.354623 7.797373 9.430517 7.667562 5.972632 29 C 6.571055 7.010608 8.300527 6.648678 5.498391 30 C 7.532646 7.944723 9.420312 7.695674 6.299093 31 C 8.911415 9.267257 10.721584 9.006369 7.714853 32 H 1.093124 2.826293 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141512 2.579865 34 H 2.758330 1.088596 2.834566 4.233021 3.100833 35 H 2.162071 4.168417 3.552922 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716922 38 H 3.223482 2.416014 2.742488 3.769923 3.755744 39 H 3.750590 3.880420 2.126387 3.626152 4.949018 40 H 5.142542 5.073631 3.421957 5.642330 6.450196 41 H 5.617354 5.715877 3.420722 5.387351 7.026749 42 H 5.086872 2.874596 3.923966 6.397647 5.602763 43 H 4.950645 5.457043 7.195039 5.791822 3.496425 44 H 6.496963 4.463365 5.019268 7.290404 7.000795 45 H 6.353411 6.877754 8.607185 6.892705 4.856999 46 H 4.553378 5.128151 6.179808 4.627222 3.701627 47 H 8.295338 8.709883 10.418296 8.638867 6.870419 48 H 7.031987 7.427483 8.542419 6.982334 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729285 4.310784 6.798880 4.487924 4.987961 22 C 6.646714 7.297454 1.365057 7.992980 8.555850 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798464 1.474481 9.249586 9.165302 25 C 4.861950 4.345264 7.250926 5.529775 5.066680 26 C 9.112485 9.156479 2.509589 10.475905 10.518599 27 C 8.083731 7.567621 2.480818 9.389356 8.941240 28 C 10.302029 10.145717 3.778048 11.659432 11.522388 29 C 9.400983 8.732635 3.759062 10.690195 10.097027 30 C 10.435957 9.960613 4.269542 11.761416 11.335889 31 C 11.783966 11.180477 5.703928 13.095586 12.546953 32 H 2.732622 3.834487 4.309851 3.952150 4.793980 33 H 4.128556 4.489986 3.600784 5.458342 5.742157 34 H 2.888381 4.132012 4.740909 4.163708 5.122268 35 H 4.573334 3.848952 4.086572 5.597077 5.005699 36 H 3.398186 2.998776 5.344249 4.179505 3.846816 37 H 4.559787 4.625167 4.298078 5.519349 5.571651 38 H 4.022772 2.918537 4.926468 5.081357 4.236782 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660711 4.801597 7.060753 4.346253 5.358908 43 H 7.565817 8.337011 2.207954 8.900179 9.581542 44 H 5.748219 4.895789 7.966437 6.310732 5.522879 45 H 9.241565 9.551484 2.739009 10.604809 10.885631 46 H 7.313452 6.601677 2.664370 8.576636 7.966104 47 H 11.237184 11.178208 4.653450 12.602206 12.552808 48 H 9.734368 8.808972 4.626269 10.970966 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868511 0.000000 23 C 5.043287 8.835302 0.000000 24 C 7.775682 2.538228 9.791867 0.000000 25 C 2.087989 7.680944 5.595089 7.925383 0.000000 26 C 8.844700 3.029943 11.092070 1.398755 9.069877 27 C 7.889268 3.766728 9.742779 1.398227 7.678735 28 C 9.864785 4.410949 12.192864 2.419302 9.875388 29 C 9.015278 4.948616 10.974843 2.418631 8.610433 30 C 9.945698 5.212614 12.144153 2.795255 9.669870 31 C 11.167842 6.623556 13.418103 4.229659 10.739286 32 H 4.940903 4.218813 4.815521 5.690457 6.035506 33 H 3.203852 3.832678 6.120534 4.605637 3.871771 34 H 2.648082 4.578747 5.108105 5.994952 4.136968 35 H 6.393202 4.854216 5.749659 4.886783 6.519109 36 H 6.153576 5.777887 4.341753 6.391554 6.577653 37 H 7.003240 4.628216 5.943317 5.360816 7.591876 38 H 3.702622 5.675477 5.133696 5.598715 3.171079 39 H 4.708101 7.286803 3.369636 7.427930 4.306944 40 H 4.986878 8.486828 2.159289 9.959137 6.266773 41 H 5.781220 9.433180 2.138943 9.846514 5.544530 42 H 1.080659 6.923270 5.139233 8.155135 3.146952 43 H 7.607715 1.079181 9.805859 2.942460 8.489489 44 H 3.132014 8.509071 6.182850 8.500625 1.080530 45 H 9.029457 2.734904 11.337361 2.159061 9.482296 46 H 7.255453 4.024912 8.833432 2.140989 6.933489 47 H 10.735290 5.073701 13.185212 3.402323 10.807141 48 H 9.313781 5.888653 11.124706 3.401640 8.674856 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709576 4.866143 6.793965 6.099975 6.965721 34 H 7.037267 6.422670 8.245260 7.725904 8.553205 35 H 6.208881 4.685956 7.148645 5.868588 7.006717 36 H 7.673293 6.362448 8.730104 7.598711 8.701643 37 H 6.500640 5.568160 7.600442 6.816540 7.742317 38 H 6.934363 5.214808 7.774867 6.282934 7.495165 39 H 8.815327 7.018248 9.696779 8.090651 9.378230 40 H 11.126213 10.208081 12.358854 11.536326 12.551059 41 H 11.224211 9.494968 12.156474 10.573945 11.864471 42 H 9.154327 8.433617 10.255851 9.616242 10.469788 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644629 8.103605 10.338563 8.912570 10.006141 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282761 3.277207 0.000000 34 H 9.915867 2.613033 1.778631 0.000000 35 H 8.253170 3.057151 4.231627 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540444 1.774279 37 H 9.057410 2.480724 4.851981 4.875150 1.772862 38 H 8.660193 4.038192 2.586019 3.467530 3.459957 39 H 10.528899 4.291893 4.529122 4.591822 3.529977 40 H 13.912170 4.480258 6.133128 4.639567 6.470635 41 H 13.013088 5.771306 6.598841 6.124997 5.566009 42 H 11.739091 4.899309 3.588784 2.548362 6.825072 43 H 6.630673 5.153876 4.677179 5.364107 5.908640 44 H 10.977127 6.968149 4.766738 5.188991 7.119656 45 H 4.581281 6.841832 5.931430 7.069504 6.667525 46 H 4.598915 5.560680 4.360236 5.905424 3.838061 47 H 2.670947 8.953423 7.691466 9.091734 8.164384 48 H 2.672875 8.037524 6.577192 8.241473 6.090489 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128706 4.680004 2.435976 0.000000 40 H 4.990792 6.172174 6.056495 4.945695 0.000000 41 H 4.505566 6.271612 4.790549 2.501494 4.290933 42 H 6.420780 7.176769 4.530111 5.371920 4.624043 43 H 6.813184 5.588176 6.670873 8.347800 9.325444 44 H 7.261055 8.340702 3.696197 4.694896 7.081781 45 H 7.979228 6.701744 7.471935 9.321984 11.165788 46 H 5.535882 4.965237 4.288125 5.996062 9.448525 47 H 9.713303 8.508986 8.810394 10.755604 13.263517 48 H 7.846765 7.236273 6.354743 8.060400 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240399 0.000000 43 H 10.477868 7.589921 0.000000 44 H 5.812868 4.161988 9.319759 0.000000 45 H 11.661204 9.215383 2.264154 10.139434 0.000000 46 H 8.474608 7.866832 4.773339 7.333081 4.286455 47 H 13.207975 11.078412 4.708016 11.277654 2.455118 48 H 10.516630 10.006972 6.327844 8.855462 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989136527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 301 168. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000824 -0.000000685 2 9 0.000000161 -0.000000870 -0.000000127 3 9 0.000000034 0.000000234 -0.000000046 4 8 -0.000000099 0.000000535 0.000000352 5 7 0.000000048 -0.000000262 0.000000928 6 7 -0.000000051 -0.000000038 -0.000000271 7 7 -0.000000384 0.000000021 0.000001189 8 7 0.000000139 -0.000000508 0.000001726 9 7 -0.000000208 0.000001045 0.000000104 10 6 -0.000000009 -0.000000026 -0.000000029 11 6 0.000000155 -0.000000080 -0.000000694 12 6 0.000000026 -0.000000422 0.000000368 13 6 -0.000000018 0.000000038 0.000000080 14 6 0.000000034 0.000000351 -0.000000887 15 6 0.000000062 -0.000000465 -0.000000653 16 6 0.000000142 -0.000000349 -0.000000303 17 6 -0.000000058 0.000000528 0.000000121 18 6 0.000000246 -0.000000277 -0.000000402 19 6 -0.000000072 -0.000000323 -0.000000262 20 6 -0.000000062 0.000000564 0.000000078 21 6 -0.000000239 -0.000000725 0.000001211 22 6 0.000000180 -0.000000827 -0.000000656 23 6 -0.000000074 0.000000093 0.000000002 24 6 0.000000089 -0.000000052 -0.000000378 25 6 -0.000000126 0.000000054 0.000001408 26 6 0.000000003 -0.000000226 -0.000000605 27 6 -0.000000026 0.000000504 0.000000002 28 6 -0.000000020 0.000000119 -0.000000593 29 6 0.000000046 0.000000742 0.000000061 30 6 -0.000000063 0.000000510 -0.000000038 31 6 0.000000007 0.000000775 -0.000000105 32 1 0.000000087 -0.000000518 -0.000000623 33 1 0.000000012 -0.000000464 0.000000423 34 1 0.000000067 -0.000000830 0.000000288 35 1 0.000000021 0.000000659 -0.000000752 36 1 0.000000037 0.000000421 -0.000000959 37 1 0.000000169 0.000000177 -0.000001328 38 1 -0.000000113 0.000000425 0.000000548 39 1 -0.000000121 0.000000862 0.000000176 40 1 0.000000119 -0.000000659 -0.000000250 41 1 -0.000000117 0.000000956 0.000000167 42 1 -0.000000032 -0.000001104 0.000001138 43 1 0.000000214 -0.000001068 -0.000000647 44 1 -0.000000284 0.000000353 0.000001905 45 1 0.000000118 -0.000000714 -0.000000526 46 1 -0.000000142 0.000000656 -0.000000135 47 1 0.000000056 -0.000000157 -0.000000432 48 1 -0.000000106 0.000001165 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000055 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 119 192 DE= 4.68D-11 DEPred=-3.09D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00247 0.00327 0.00359 0.00509 0.00693 Eigenvalues --- 0.00987 0.01135 0.01236 0.01585 0.01820 Eigenvalues --- 0.01868 0.02006 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02502 0.02543 Eigenvalues --- 0.02771 0.02975 0.03329 0.03987 0.04977 Eigenvalues --- 0.05198 0.05327 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06207 0.06611 0.06830 0.07833 Eigenvalues --- 0.08441 0.08534 0.08985 0.09463 0.12747 Eigenvalues --- 0.14250 0.15493 0.15760 0.15988 0.16001 Eigenvalues --- 0.16003 0.16004 0.16022 0.16029 0.16038 Eigenvalues --- 0.16063 0.16140 0.16245 0.16998 0.17823 Eigenvalues --- 0.18230 0.19878 0.21954 0.22025 0.22258 Eigenvalues --- 0.22921 0.23183 0.23408 0.24159 0.24262 Eigenvalues --- 0.24530 0.24905 0.24935 0.25122 0.25440 Eigenvalues --- 0.25760 0.26046 0.26530 0.27452 0.27891 Eigenvalues --- 0.28984 0.29438 0.29876 0.30907 0.32235 Eigenvalues --- 0.32816 0.33079 0.34495 0.34645 0.34722 Eigenvalues --- 0.34794 0.34970 0.35125 0.35266 0.35484 Eigenvalues --- 0.35545 0.35594 0.35636 0.35674 0.35731 Eigenvalues --- 0.35894 0.35943 0.36063 0.36123 0.36568 Eigenvalues --- 0.38409 0.41309 0.42898 0.43024 0.43123 Eigenvalues --- 0.43665 0.44719 0.45879 0.46541 0.46947 Eigenvalues --- 0.47375 0.47410 0.47975 0.48177 0.48994 Eigenvalues --- 0.49726 0.50068 0.51581 0.52425 0.53013 Eigenvalues --- 0.53965 0.55230 0.56766 0.59718 0.63830 Eigenvalues --- 0.66451 0.72993 1.31081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.05622757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46684878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 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-3.13488 D102 0.01526 0.00000 0.00000 0.00001 0.00001 0.01527 D103 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000019 0.000004 NO Predicted change in Energy=-1.239867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759737 2.566666 2 9 0 -3.543447 -1.055015 1.754648 3 9 0 -7.013407 -1.082255 -1.381409 4 8 0 -0.862330 0.244482 -1.287210 5 7 0 -2.099026 2.037831 0.691484 6 7 0 1.536901 -1.035413 0.247051 7 7 0 -1.809549 2.731371 -0.433517 8 7 0 -3.459850 3.749817 0.707985 9 7 0 8.612172 1.017431 -1.643659 10 6 0 -1.548992 -0.227376 -0.153784 11 6 0 -0.892898 -1.582425 0.254268 12 6 0 -1.400887 0.801086 0.990619 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803449 -2.536942 -0.940213 15 6 0 0.470511 -1.411106 0.874468 16 6 0 -3.957856 -0.859284 0.478596 17 6 0 -3.517293 -0.278525 -1.772414 18 6 0 2.641098 -0.992000 1.073311 19 6 0 -5.295856 -1.076204 0.211071 20 6 0 -4.853217 -0.484079 -2.093821 21 6 0 -3.086820 2.660108 1.352025 22 6 0 2.395866 -1.350542 2.367409 23 6 0 -5.720540 -0.879301 -1.091549 24 6 0 3.935182 -0.570503 0.506053 25 6 0 -2.652981 3.745242 -0.378283 26 6 0 5.119438 -0.637642 1.247367 27 6 0 3.985956 -0.089371 -0.805805 28 6 0 6.322553 -0.229865 0.699570 29 6 0 5.185189 0.320036 -1.363224 30 6 0 6.361199 0.252941 -0.611905 31 6 0 7.606799 0.676019 -1.183747 32 1 0 -1.543582 -2.021500 1.015020 33 1 0 -0.341151 1.025304 1.121047 34 1 0 -1.805793 0.414221 1.924123 35 1 0 -0.140025 -2.123281 -1.698987 36 1 0 -1.788610 -2.697629 -1.382197 37 1 0 -0.408845 -3.503376 -0.619120 38 1 0 -1.035537 1.201917 -1.363734 39 1 0 -2.814124 0.022694 -2.538477 40 1 0 -5.978578 -1.386718 0.991351 41 1 0 -5.223746 -0.343244 -3.101752 42 1 0 -3.491589 2.291186 2.283627 43 1 0 3.081602 -1.391249 3.199720 44 1 0 -2.680972 4.504530 -1.146555 45 1 0 5.108600 -1.019372 2.261944 46 1 0 3.068359 -0.041309 -1.378730 47 1 0 7.236039 -0.286081 1.280164 48 1 0 5.216740 0.693676 -2.380227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098624 3.575243 6.179236 2.942916 0.000000 6 N 2.557510 5.299355 8.704128 3.122242 4.781456 7 N 5.972405 4.704380 6.520919 2.794751 1.352932 8 N 7.172570 4.918222 6.351556 4.797426 2.187009 9 N 9.349650 12.790723 15.768201 9.512659 11.010172 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390539 3.840854 12 C 3.691027 2.935884 6.377607 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118977 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611619 3.608557 2.749143 3.667121 18 C 2.536731 6.222281 9.962091 4.401699 5.638656 19 C 6.514867 2.335384 2.342224 4.862635 4.488623 20 C 7.391056 4.105140 2.351971 4.136255 4.658704 21 C 5.970957 3.764671 6.074127 4.212977 1.341372 22 C 1.717605 5.978148 10.132129 5.149387 5.873147 23 C 7.476087 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597607 11.121871 5.186147 6.576433 25 C 7.105458 5.327738 6.582120 4.035828 2.089622 26 C 4.709789 8.687756 12.422322 6.556201 7.718380 27 C 4.970124 8.011261 11.059075 4.883553 6.617694 28 C 6.082374 9.956506 13.524233 7.469595 8.721555 29 C 6.287467 9.370217 12.278945 6.048468 7.760956 30 C 6.764311 10.267100 13.463097 7.255032 8.744145 31 C 8.194884 11.660130 14.726881 8.480747 9.978681 32 H 2.772961 2.341069 6.045167 3.301370 4.109911 33 H 3.318798 3.870901 7.431225 2.584766 2.073611 34 H 3.408560 2.281846 6.347065 3.351357 2.059488 35 H 4.370562 4.965085 6.959021 2.509499 5.183329 36 H 4.781768 3.951889 5.468815 3.085941 5.178908 37 H 3.809012 4.631951 7.075532 3.833853 5.939644 38 H 5.231708 4.594308 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873602 40 H 6.910533 2.573424 2.606447 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460955 42 H 5.864601 3.388151 6.100475 4.883941 2.130338 43 H 2.453821 6.789150 11.090150 6.193768 6.699907 44 H 8.045482 6.330039 7.073706 4.634140 3.130760 45 H 4.441693 8.666979 12.657844 7.060157 7.985155 46 H 4.893055 7.386585 10.135363 3.942127 5.942263 47 H 6.784520 10.817288 14.517733 8.512137 9.637975 48 H 7.108815 9.843576 12.398712 6.192863 8.047522 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630818 12.598804 0.000000 10 C 3.215016 2.983341 4.495785 10.344975 0.000000 11 C 2.490622 4.463422 5.935311 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356041 1.545744 13 C 4.661413 3.415421 4.392585 11.794261 1.534859 14 C 3.023478 5.387402 7.021137 10.088722 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502453 4.282520 4.641599 12.885326 2.569405 17 C 5.495088 3.710594 4.731091 12.199180 2.548880 18 C 1.379797 5.995188 7.735622 6.861010 4.432523 19 C 6.832974 5.202640 5.187323 14.186493 3.859096 20 C 6.827683 4.728599 5.264738 13.556322 3.840253 21 C 6.021348 2.196512 1.319623 12.187655 3.601380 22 C 2.309339 6.495593 7.940829 7.767781 4.814543 23 C 7.381509 5.363377 5.456902 14.468208 4.325069 24 C 2.456619 6.692317 8.566939 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659580 4.129272 26 C 3.740779 7.885841 9.651161 4.826644 6.826383 27 C 2.828670 6.456242 8.512987 4.829998 5.574929 28 C 4.874028 8.728338 10.560935 3.505542 7.917666 29 C 4.211916 7.456893 9.528379 3.508449 6.863789 30 C 5.066707 8.540232 10.508247 2.591493 7.937991 31 C 6.466827 9.667209 11.640344 1.157089 9.257724 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921900 2.735604 4.161716 9.370467 2.157146 34 H 4.010936 3.305702 3.916771 11.028459 2.189815 35 H 2.789732 5.287379 7.162963 9.298821 2.822641 36 H 4.059117 5.511304 6.980792 11.047457 2.769218 37 H 3.259911 6.392847 7.979890 10.142294 3.499807 38 H 3.770638 1.950289 4.081802 9.653532 1.941776 39 H 5.273535 3.574487 4.984770 11.504365 2.711061 40 H 7.560411 6.030731 5.727851 15.020425 4.719814 41 H 7.576274 5.313142 5.863324 13.978916 4.712511 42 H 6.363931 3.225817 2.147385 12.788552 4.007219 43 H 3.351265 7.356614 8.685039 7.736101 5.834637 44 H 7.100955 2.100451 2.148386 11.829711 4.965673 45 H 4.100864 8.318315 9.928659 5.628261 7.126466 46 H 2.444743 5.689918 7.832275 5.650219 4.780695 47 H 5.840291 9.688363 11.446305 3.484483 8.901484 48 H 4.840822 7.570377 9.703621 3.489456 7.181958 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733287 4.804581 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615905 6.121884 5.427471 22 C 3.916007 4.576067 6.192787 4.752212 2.437116 23 C 5.060804 5.081193 2.790246 5.191191 6.517450 24 C 4.939407 5.530795 7.036632 5.330402 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166608 6.682103 8.333415 6.593439 4.727560 27 C 5.211160 5.747881 7.034556 5.380248 4.114445 28 C 7.354621 7.797378 9.430519 7.667555 5.972631 29 C 6.571056 7.010591 8.300523 6.648687 5.498392 30 C 7.532646 7.944717 9.420311 7.695675 6.299093 31 C 8.911415 9.267250 10.721583 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834566 4.233022 3.100831 35 H 2.162070 4.168414 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742486 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073631 3.421957 5.642333 6.450194 41 H 5.617355 5.715876 3.420722 5.387355 7.026750 42 H 5.086881 2.874596 3.923987 6.397660 5.602761 43 H 4.950646 5.457029 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019270 7.290405 7.000795 45 H 6.353406 6.877772 8.607189 6.892687 4.856996 46 H 4.553381 5.128119 6.179799 4.627242 3.701629 47 H 8.295336 8.709894 10.418300 8.638855 6.870418 48 H 7.031990 7.427458 8.542413 6.982350 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729303 4.310799 6.798869 4.487944 4.987978 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249585 9.165303 25 C 4.861954 4.345266 7.250921 5.529780 5.066682 26 C 9.112487 9.156482 2.509589 10.475906 10.518601 27 C 8.083725 7.567619 2.480818 9.389352 8.941239 28 C 10.302030 10.145720 3.778048 11.659432 11.522391 29 C 9.400977 8.732634 3.759061 10.690192 10.097027 30 C 10.435955 9.960615 4.269542 11.761414 11.335890 31 C 11.783964 11.180479 5.703928 13.095584 12.546955 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128556 4.489985 3.600778 5.458342 5.742156 34 H 2.888381 4.132011 4.740905 4.163707 5.122266 35 H 4.573335 3.848955 4.086573 5.597079 5.005702 36 H 3.398189 2.998779 5.344249 4.179509 3.846820 37 H 4.559790 4.625170 4.298079 5.519353 5.571655 38 H 4.022770 2.918534 4.926470 5.081355 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660738 4.801619 7.060738 4.346284 5.358935 43 H 7.565810 8.337007 2.207954 8.900173 9.581539 44 H 5.748222 4.895789 7.966434 6.310734 5.522879 45 H 9.241568 9.551488 2.739008 10.604811 10.885633 46 H 7.313443 6.601672 2.664370 8.576630 7.966101 47 H 11.237187 11.178212 4.653450 12.602209 12.552812 48 H 9.734360 8.808969 4.626268 10.970961 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868491 0.000000 23 C 5.043307 8.835299 0.000000 24 C 7.775669 2.538227 9.791867 0.000000 25 C 2.087989 7.680931 5.595093 7.925378 0.000000 26 C 8.844703 3.029944 11.092072 1.398755 9.069890 27 C 7.889235 3.766726 9.742777 1.398227 7.678706 28 C 9.864783 4.410949 12.192866 2.419302 9.875397 29 C 9.015245 4.948614 10.974841 2.418631 8.610404 30 C 9.945680 5.212613 12.144153 2.795255 9.669860 31 C 11.167822 6.623555 13.418103 4.229659 10.739274 32 H 4.940912 4.218814 4.815520 5.690456 6.035510 33 H 3.203847 3.832665 6.120534 4.605631 3.871772 34 H 2.648081 4.578737 5.108104 5.994948 4.136968 35 H 6.393206 4.854220 5.749663 4.886782 6.519109 36 H 6.153589 5.777891 4.341758 6.391553 6.577657 37 H 7.003249 4.628224 5.943321 5.360814 7.591878 38 H 3.702625 5.675474 5.133693 5.598717 3.171079 39 H 4.708112 7.286802 3.369636 7.427932 4.306944 40 H 4.986897 8.486823 2.159289 9.959134 6.266778 41 H 5.781237 9.433179 2.138943 9.846516 5.544531 42 H 1.080659 6.923246 5.139263 8.155119 3.146952 43 H 7.607687 1.079181 9.805855 2.942459 8.489470 44 H 3.132014 8.509060 6.182850 8.500622 1.080530 45 H 9.029475 2.734907 11.337363 2.159061 9.482325 46 H 7.255405 4.024909 8.833428 2.140989 6.933441 47 H 10.735298 5.073702 13.185214 3.402323 10.807161 48 H 9.313736 5.888651 11.124704 3.401640 8.674811 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511005 8.384840 33 H 5.709586 4.866119 6.793971 6.099954 6.965713 34 H 7.037275 6.422653 8.245264 7.725888 8.553199 35 H 6.208871 4.685967 7.148637 5.868597 7.006718 36 H 7.673284 6.362457 8.730096 7.598719 8.701644 37 H 6.500625 5.568174 7.600430 6.816553 7.742317 38 H 6.934374 5.214797 7.774877 6.282925 7.495166 39 H 8.815331 7.018248 9.696783 8.090651 9.378233 40 H 11.126213 10.208076 12.358854 11.536322 12.551056 41 H 11.224213 9.494969 12.156477 10.573946 11.864474 42 H 9.154324 8.433583 10.255843 9.616207 10.469765 43 H 2.921024 4.307781 4.254801 5.307922 5.290331 44 H 9.644646 8.103578 10.338575 8.912543 10.006134 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282752 3.277209 0.000000 34 H 9.915860 2.613037 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540447 1.774279 37 H 9.057412 2.480725 4.851979 4.875153 1.772862 38 H 8.660193 4.038193 2.586021 3.467530 3.459954 39 H 10.528901 4.291893 4.529121 4.591821 3.529979 40 H 13.912168 4.480256 6.133128 4.639567 6.470637 41 H 13.013091 5.771305 6.598840 6.124996 5.566013 42 H 11.739066 4.899322 3.588776 2.548362 6.825080 43 H 6.630671 5.153878 4.677162 5.364094 5.908645 44 H 10.977118 6.968152 4.766739 5.188991 7.119654 45 H 4.581282 6.841827 5.931452 7.069521 6.667507 46 H 4.598915 5.560683 4.360195 5.905396 3.838085 47 H 2.670947 8.953420 7.691479 9.091745 8.164372 48 H 2.672875 8.037527 6.577161 8.241450 6.090506 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128708 4.680007 2.435972 0.000000 40 H 4.990796 6.172178 6.056493 4.945695 0.000000 41 H 4.505570 6.271616 4.790545 2.501493 4.290932 42 H 6.420800 7.176782 4.530115 5.371936 4.624074 43 H 6.813190 5.588188 6.670867 8.347797 9.325437 44 H 7.261056 8.340702 3.696198 4.694894 7.081783 45 H 7.979211 6.701716 7.471953 9.321989 11.165789 46 H 5.535901 4.965266 4.288100 5.996058 9.448517 47 H 9.713291 8.508967 8.810409 10.755609 13.263518 48 H 7.846779 7.236294 6.354725 8.060399 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240424 0.000000 43 H 10.477866 7.589888 0.000000 44 H 5.812866 4.161989 9.319742 0.000000 45 H 11.661207 9.215395 2.264163 10.139467 0.000000 46 H 8.474608 7.866785 4.773334 7.333033 4.286455 47 H 13.207979 11.078413 4.708019 11.277678 2.455119 48 H 10.516632 10.006926 6.327839 8.855417 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991726405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 313 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3485 3245. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000001023 -0.000000587 2 9 0.000000095 -0.000000841 -0.000000328 3 9 -0.000000009 0.000000200 -0.000000076 4 8 -0.000000077 0.000000450 0.000000172 5 7 -0.000000123 -0.000000374 0.000001130 6 7 -0.000000068 0.000000006 -0.000000502 7 7 -0.000000073 -0.000000081 0.000001170 8 7 -0.000000320 -0.000000627 0.000001607 9 7 -0.000000065 0.000001035 0.000000021 10 6 -0.000000019 -0.000000001 -0.000000086 11 6 0.000000038 -0.000000234 -0.000000546 12 6 -0.000000100 -0.000000347 0.000000461 13 6 -0.000000062 0.000000010 0.000000123 14 6 0.000000089 0.000000344 -0.000000877 15 6 0.000000296 -0.000000233 -0.000000627 16 6 -0.000000005 -0.000000389 -0.000000115 17 6 -0.000000018 0.000000509 0.000000117 18 6 -0.000000149 -0.000000336 -0.000000517 19 6 0.000000259 -0.000000318 -0.000000058 20 6 -0.000000066 0.000000594 0.000000017 21 6 0.000000045 -0.000000681 0.000001170 22 6 0.000000147 -0.000000873 -0.000000445 23 6 -0.000000102 0.000000136 -0.000000024 24 6 0.000000125 0.000000011 -0.000000358 25 6 -0.000000174 0.000000323 0.000001645 26 6 0.000000218 -0.000000255 -0.000000309 27 6 -0.000000033 0.000000517 -0.000000334 28 6 0.000000079 0.000000070 -0.000000383 29 6 0.000000019 0.000000761 -0.000000083 30 6 0.000000038 0.000000558 -0.000000204 31 6 -0.000000326 0.000000741 0.000000073 32 1 0.000000114 -0.000000446 -0.000000699 33 1 0.000000039 -0.000000466 0.000000435 34 1 0.000000101 -0.000000816 0.000000255 35 1 0.000000011 0.000000639 -0.000000774 36 1 0.000000066 0.000000454 -0.000000923 37 1 0.000000123 0.000000244 -0.000001306 38 1 -0.000000132 0.000000449 0.000000548 39 1 -0.000000108 0.000000860 0.000000138 40 1 0.000000090 -0.000000664 -0.000000264 41 1 -0.000000137 0.000000960 0.000000108 42 1 0.000000037 -0.000001054 0.000000992 43 1 0.000000193 -0.000001124 -0.000000645 44 1 -0.000000249 0.000000305 0.000001885 45 1 0.000000120 -0.000000587 -0.000000607 46 1 -0.000000074 0.000000624 -0.000000101 47 1 0.000000023 -0.000000131 -0.000000394 48 1 -0.000000152 0.000001102 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000057 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 119 193 DE= -4.09D-11 DEPred=-1.24D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00322 0.00327 0.00360 0.00507 0.00692 Eigenvalues --- 0.00995 0.01133 0.01235 0.01585 0.01816 Eigenvalues --- 0.01869 0.02008 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02206 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02498 0.02543 Eigenvalues --- 0.02772 0.02976 0.03314 0.03988 0.04978 Eigenvalues --- 0.05211 0.05329 0.05495 0.05609 0.05690 Eigenvalues --- 0.05862 0.06204 0.06624 0.06830 0.07800 Eigenvalues --- 0.08358 0.08534 0.08974 0.09463 0.12748 Eigenvalues --- 0.14251 0.15493 0.15708 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16024 0.16029 0.16037 Eigenvalues --- 0.16061 0.16138 0.16245 0.16982 0.17806 Eigenvalues --- 0.18219 0.19867 0.21960 0.22038 0.22259 Eigenvalues --- 0.22911 0.23183 0.23400 0.24156 0.24265 Eigenvalues --- 0.24521 0.24909 0.24932 0.25125 0.25438 Eigenvalues --- 0.25759 0.26045 0.26530 0.27454 0.27886 Eigenvalues --- 0.28978 0.29437 0.29870 0.30910 0.32229 Eigenvalues --- 0.32818 0.33076 0.34500 0.34646 0.34722 Eigenvalues --- 0.34794 0.34968 0.35126 0.35278 0.35483 Eigenvalues --- 0.35544 0.35597 0.35636 0.35673 0.35731 Eigenvalues --- 0.35892 0.35943 0.36064 0.36124 0.36569 Eigenvalues --- 0.38403 0.41301 0.42889 0.43018 0.43129 Eigenvalues --- 0.43674 0.44719 0.45881 0.46542 0.46938 Eigenvalues --- 0.47341 0.47389 0.47976 0.48177 0.48924 Eigenvalues --- 0.49726 0.50080 0.51561 0.52429 0.52977 Eigenvalues --- 0.53947 0.55202 0.56765 0.59717 0.63802 Eigenvalues --- 0.66460 0.72766 1.31020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.66685927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.22448493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94205 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79978 0.00000 0.00000 0.00001 0.00001 -2.79977 D6 -0.71853 -0.00000 0.00000 0.00001 0.00001 -0.71853 D7 1.40387 -0.00000 0.00000 0.00001 0.00001 1.40388 D8 3.11045 0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00001 -0.00001 -0.99011 D11 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0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.517595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759758 2.566659 2 9 0 -3.543448 -1.055016 1.754647 3 9 0 -7.013405 -1.082248 -1.381414 4 8 0 -0.862329 0.244491 -1.287207 5 7 0 -2.099029 2.037831 0.691496 6 7 0 1.536901 -1.035406 0.247050 7 7 0 -1.809543 2.731381 -0.433498 8 7 0 -3.459869 3.749804 0.707990 9 7 0 8.612175 1.017419 -1.643667 10 6 0 -1.548991 -0.227371 -0.153781 11 6 0 -0.892898 -1.582422 0.254266 12 6 0 -1.400888 0.801086 0.990626 13 6 0 -3.031319 -0.457723 -0.478490 14 6 0 -0.803450 -2.536935 -0.940217 15 6 0 0.470513 -1.411106 0.874465 16 6 0 -3.957856 -0.859281 0.478595 17 6 0 -3.517291 -0.278516 -1.772413 18 6 0 2.641100 -0.992002 1.073308 19 6 0 -5.295856 -1.076201 0.211068 20 6 0 -4.853215 -0.484070 -2.093822 21 6 0 -3.086837 2.660094 1.352028 22 6 0 2.395871 -1.350560 2.367402 23 6 0 -5.720539 -0.879294 -1.091552 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652985 3.745244 -0.378267 26 6 0 5.119433 -0.637597 1.247382 27 6 0 3.985966 -0.089414 -0.805822 28 6 0 6.322548 -0.229823 0.699583 29 6 0 5.185199 0.319990 -1.363243 30 6 0 6.361202 0.252937 -0.611909 31 6 0 7.606802 0.676011 -1.183753 32 1 0 -1.543581 -2.021498 1.015018 33 1 0 -0.341152 1.025305 1.121055 34 1 0 -1.805793 0.414217 1.924128 35 1 0 -0.140026 -2.123274 -1.698991 36 1 0 -1.788612 -2.697620 -1.382201 37 1 0 -0.408848 -3.503371 -0.619126 38 1 0 -1.035533 1.201927 -1.363725 39 1 0 -2.814121 0.022705 -2.538474 40 1 0 -5.978578 -1.386717 0.991347 41 1 0 -5.223743 -0.343231 -3.101753 42 1 0 -3.491614 2.291162 2.283622 43 1 0 3.081609 -1.391282 3.199711 44 1 0 -2.680973 4.504537 -1.146535 45 1 0 5.108589 -1.019288 2.261973 46 1 0 3.068374 -0.041384 -1.378758 47 1 0 7.236028 -0.286005 1.280189 48 1 0 5.216755 0.693596 -2.380259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098637 3.575240 6.179235 2.942917 0.000000 6 N 2.557510 5.299357 8.704127 3.122241 4.781455 7 N 5.972414 4.704382 6.520928 2.794756 1.352932 8 N 7.172587 4.918208 6.351532 4.797421 2.187009 9 N 9.349651 12.790727 15.768200 9.512661 11.010182 10 C 3.871298 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355017 2.390540 3.840853 12 C 3.691038 2.935882 6.377607 2.405902 1.451351 13 C 5.018818 2.367685 4.130656 2.419017 2.909608 14 C 3.909397 4.118977 6.393303 2.803605 5.026878 15 C 1.748576 4.124730 7.823437 3.031550 4.304786 16 C 5.218963 1.355860 3.584093 3.730771 3.448743 17 C 6.256460 3.611619 3.608557 2.749142 3.667121 18 C 2.536731 6.222285 9.962092 4.401700 5.638660 19 C 6.514872 2.335384 2.342224 4.862634 4.488620 20 C 7.391059 4.105141 2.351971 4.136254 4.658703 21 C 5.970974 3.764656 6.074106 4.212972 1.341372 22 C 1.717605 5.978154 10.132132 5.149391 5.873158 23 C 7.476091 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597610 11.121871 5.186148 6.576437 25 C 7.105470 5.327733 6.582115 4.035827 2.089622 26 C 4.709789 8.687754 12.422320 6.556195 7.718362 27 C 4.970126 8.011271 11.059077 4.883563 6.617725 28 C 6.082374 9.956505 13.524231 7.469590 8.721541 29 C 6.287468 9.370227 12.278947 6.048477 7.760985 30 C 6.764312 10.267104 13.463097 7.255033 8.744153 31 C 8.194885 11.660134 14.726881 8.480749 9.978691 32 H 2.772960 2.341070 6.045168 3.301370 4.109908 33 H 3.318811 3.870901 7.431225 2.584767 2.073611 34 H 3.408572 2.281845 6.347066 3.351358 2.059489 35 H 4.370557 4.965086 6.959019 2.509502 5.183331 36 H 4.781763 3.951887 5.468811 3.085942 5.178907 37 H 3.809001 4.631950 7.075528 3.833855 5.939643 38 H 5.231713 4.594308 6.399432 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329023 3.873603 40 H 6.910539 2.573424 2.606446 5.833408 5.183468 41 H 8.348632 5.187932 2.590097 4.760244 5.460955 42 H 5.864621 3.388127 6.100442 4.883935 2.130337 43 H 2.453820 6.789158 11.090154 6.193774 6.699923 44 H 8.045493 6.330035 7.073705 4.634140 3.130760 45 H 4.441693 8.666972 12.657843 7.060147 7.985119 46 H 4.893058 7.386601 10.135368 3.942149 5.942317 47 H 6.784519 10.817283 14.517730 8.512129 9.637949 48 H 7.108817 9.843589 12.398715 6.192877 8.047567 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605813 10.630822 12.598828 0.000000 10 C 3.215015 2.983345 4.495779 10.344978 0.000000 11 C 2.490623 4.463424 5.935305 10.035324 1.559847 12 C 3.543475 2.433345 3.607524 10.356048 1.545744 13 C 4.661412 3.415428 4.392571 11.794262 1.534859 14 C 3.023481 5.387407 7.021129 10.088720 2.551157 15 C 1.293053 4.906080 6.489268 8.861455 2.556739 16 C 5.502454 4.282525 4.641582 12.885328 2.569405 17 C 5.495086 3.710604 4.731074 12.199179 2.548880 18 C 1.379797 5.995187 7.735632 6.861010 4.432524 19 C 6.832974 5.202646 5.187302 14.186494 3.859096 20 C 6.827682 4.728609 5.264718 13.556321 3.840253 21 C 6.021350 2.196512 1.319623 12.187676 3.601373 22 C 2.309339 6.495598 7.940847 7.767782 4.814547 23 C 7.381508 5.363385 5.456879 14.468208 4.325069 24 C 2.456619 6.692315 8.566951 5.386746 5.534374 25 C 6.387550 1.319986 1.353158 11.659593 4.129270 26 C 3.740782 7.885815 9.651148 4.826643 6.826377 27 C 2.828667 6.456271 8.513030 4.829997 5.574938 28 C 4.874030 8.728317 10.560928 3.505542 7.917662 29 C 4.211914 7.456919 9.528422 3.508449 6.863797 30 C 5.066706 8.540233 10.508266 2.591493 7.937993 31 C 6.466826 9.667212 11.640365 1.157089 9.257726 32 H 3.324383 4.975821 6.088871 10.928998 2.141264 33 H 2.921900 2.735600 4.161720 9.370475 2.157147 34 H 4.010935 3.305702 3.916772 11.028466 2.189815 35 H 2.789734 5.287385 7.162958 9.298819 2.822642 36 H 4.059119 5.511310 6.980779 11.047454 2.769217 37 H 3.259916 6.392851 7.979882 10.142292 3.499807 38 H 3.770633 1.950293 4.081799 9.653532 1.941776 39 H 5.273532 3.574497 4.984756 11.504363 2.711061 40 H 7.560412 6.030736 5.727830 15.020428 4.719814 41 H 7.576272 5.313152 5.863304 13.978913 4.712511 42 H 6.363933 3.225817 2.147385 12.788578 4.007209 43 H 3.351265 7.356625 8.685066 7.736105 5.834643 44 H 7.100952 2.100451 2.148387 11.829722 4.965672 45 H 4.100869 8.318271 9.928624 5.628260 7.126456 46 H 2.444737 5.689975 7.832342 5.650219 4.780713 47 H 5.840294 9.688328 11.446282 3.484483 8.901476 48 H 4.840818 7.570423 9.703685 3.489456 7.181971 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157092 3.091453 1.391306 3.844195 4.480142 17 C 3.563010 3.644048 1.393744 3.627388 4.918465 18 C 3.675400 4.422631 5.905071 4.278554 2.219602 19 C 4.432174 4.393483 2.446658 4.862193 5.814057 20 C 4.733287 4.804582 2.435015 4.684620 6.165403 21 C 4.900754 2.535537 3.615890 6.121875 5.427473 22 C 3.916006 4.576076 6.192790 4.752208 2.437115 23 C 5.060803 5.081193 2.790246 5.191189 6.517451 24 C 4.939408 5.530798 7.036633 5.330403 3.584172 25 C 5.646418 3.479898 4.221151 6.572850 6.157396 26 C 6.166611 6.682089 8.333411 6.593452 4.727562 27 C 5.211158 5.747905 7.034563 5.380235 4.114444 28 C 7.354624 7.797368 9.430515 7.667565 5.972632 29 C 6.571055 7.010612 8.300529 6.648675 5.498391 30 C 7.532646 7.944723 9.420312 7.695674 6.299093 31 C 8.911415 9.267257 10.721584 9.006368 7.714852 32 H 1.093124 2.826294 2.624752 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141512 2.579865 34 H 2.758330 1.088596 2.834566 4.233021 3.100832 35 H 2.162071 4.168416 3.552923 1.089489 2.739091 36 H 2.173475 4.245183 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742488 3.769922 3.755743 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142542 5.073631 3.421957 5.642331 6.450196 41 H 5.617355 5.715877 3.420722 5.387353 7.026750 42 H 5.086872 2.874596 3.923965 6.397647 5.602763 43 H 4.950645 5.457042 7.195038 5.791822 3.496425 44 H 6.496963 4.463365 5.019268 7.290405 7.000795 45 H 6.353413 6.877745 8.607182 6.892712 4.857000 46 H 4.553377 5.128161 6.179812 4.627215 3.701627 47 H 8.295339 8.709876 10.418294 8.638871 6.870420 48 H 7.031986 7.427490 8.542422 6.982329 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821508 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729285 4.310783 6.798879 4.487923 4.987959 22 C 6.646714 7.297454 1.365057 7.992979 8.555850 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898369 7.798464 1.474482 9.249586 9.165302 25 C 4.861950 4.345263 7.250925 5.529775 5.066679 26 C 9.112484 9.156478 2.509590 10.475904 10.518598 27 C 8.083733 7.567623 2.480819 9.389357 8.941242 28 C 10.302028 10.145717 3.778049 11.659431 11.522388 29 C 9.400984 8.732637 3.759062 10.690197 10.097029 30 C 10.435957 9.960614 4.269542 11.761416 11.335889 31 C 11.783966 11.180478 5.703928 13.095585 12.546953 32 H 2.732622 3.834487 4.309851 3.952150 4.793980 33 H 4.128556 4.489985 3.600782 5.458342 5.742156 34 H 2.888381 4.132012 4.740907 4.163707 5.122267 35 H 4.573335 3.848954 4.086573 5.597077 5.005700 36 H 3.398186 2.998777 5.344249 4.179506 3.846817 37 H 4.559788 4.625168 4.298079 5.519350 5.571652 38 H 4.022772 2.918537 4.926467 5.081357 4.236782 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660710 4.801596 7.060751 4.346251 5.358907 43 H 7.565816 8.337011 2.207955 8.900179 9.581542 44 H 5.748220 4.895789 7.966436 6.310732 5.522879 45 H 9.241562 9.551482 2.739009 10.604807 10.885630 46 H 7.313455 6.601680 2.664370 8.576639 7.966107 47 H 11.237182 11.178207 4.653450 12.602204 12.552808 48 H 9.734370 8.808975 4.626269 10.970968 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868509 0.000000 23 C 5.043286 8.835302 0.000000 24 C 7.775681 2.538228 9.791868 0.000000 25 C 2.087989 7.680943 5.595088 7.925382 0.000000 26 C 8.844692 3.029943 11.092070 1.398755 9.069869 27 C 7.889274 3.766729 9.742781 1.398227 7.678742 28 C 9.864778 4.410949 12.192864 2.419302 9.875380 29 C 9.015284 4.948617 10.974844 2.418631 8.610440 30 C 9.945697 5.212614 12.144153 2.795255 9.669869 31 C 11.167841 6.623556 13.418103 4.229659 10.739285 32 H 4.940903 4.218813 4.815521 5.690457 6.035507 33 H 3.203852 3.832677 6.120534 4.605636 3.871771 34 H 2.648082 4.578745 5.108104 5.994950 4.136968 35 H 6.393201 4.854216 5.749660 4.886783 6.519110 36 H 6.153576 5.777888 4.341755 6.391554 6.577654 37 H 7.003240 4.628217 5.943318 5.360817 7.591877 38 H 3.702622 5.675477 5.133696 5.598714 3.171079 39 H 4.708100 7.286803 3.369637 7.427931 4.306943 40 H 4.986877 8.486827 2.159289 9.959137 6.266772 41 H 5.781219 9.433180 2.138943 9.846515 5.544529 42 H 1.080659 6.923268 5.139231 8.155134 3.146952 43 H 7.607713 1.079181 9.805859 2.942460 8.489488 44 H 3.132014 8.509070 6.182849 8.500624 1.080530 45 H 9.029444 2.734903 11.337360 2.159061 9.482282 46 H 7.255466 4.024913 8.833435 2.140989 6.933505 47 H 10.735278 5.073700 13.185210 3.402323 10.807129 48 H 9.313792 5.888654 11.124709 3.401640 8.674869 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133865 8.073759 7.511003 8.384840 33 H 5.709570 4.866148 6.793959 6.099980 6.965720 34 H 7.037262 6.422674 8.245255 7.725908 8.553204 35 H 6.208885 4.685952 7.148649 5.868584 7.006717 36 H 7.673297 6.362444 8.730107 7.598708 8.701643 37 H 6.500646 5.568155 7.600447 6.816536 7.742317 38 H 6.934359 5.214812 7.774864 6.282938 7.495165 39 H 8.815327 7.018250 9.696778 8.090653 9.378231 40 H 11.126212 10.208082 12.358853 11.536328 12.551058 41 H 11.224211 9.494970 12.156474 10.573946 11.864472 42 H 9.154319 8.433624 10.255844 9.616248 10.469787 43 H 2.921020 4.307786 4.254799 5.307928 5.290334 44 H 9.644621 8.103613 10.338555 8.912578 10.006141 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282760 3.277208 0.000000 34 H 9.915866 2.613033 1.778631 0.000000 35 H 8.253170 3.057151 4.231627 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540444 1.774279 37 H 9.057410 2.480724 4.851981 4.875150 1.772862 38 H 8.660192 4.038192 2.586018 3.467530 3.459957 39 H 10.528899 4.291893 4.529121 4.591822 3.529978 40 H 13.912170 4.480258 6.133127 4.639567 6.470636 41 H 13.013088 5.771306 6.598841 6.124997 5.566011 42 H 11.739090 4.899309 3.588784 2.548363 6.825071 43 H 6.630674 5.153876 4.677178 5.364106 5.908640 44 H 10.977127 6.968150 4.766737 5.188991 7.119656 45 H 4.581281 6.841834 5.931419 7.069494 6.667532 46 H 4.598914 5.560678 4.360247 5.905432 3.838052 47 H 2.670947 8.953423 7.691457 9.091727 8.164389 48 H 2.672875 8.037523 6.577200 8.241479 6.090483 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128707 4.680005 2.435976 0.000000 40 H 4.990793 6.172175 6.056496 4.945695 0.000000 41 H 4.505567 6.271614 4.790549 2.501494 4.290933 42 H 6.420780 7.176768 4.530111 5.371918 4.624042 43 H 6.813184 5.588177 6.670872 8.347800 9.325443 44 H 7.261055 8.340702 3.696198 4.694896 7.081781 45 H 7.979234 6.701754 7.471928 9.321984 11.165786 46 H 5.535875 4.965226 4.288135 5.996065 9.448527 47 H 9.713307 8.508994 8.810388 10.755603 13.263515 48 H 7.846759 7.236265 6.354750 8.060403 11.875644 41 42 43 44 45 41 H 0.000000 42 H 6.240397 0.000000 43 H 10.477869 7.589919 0.000000 44 H 5.812867 4.161988 9.319758 0.000000 45 H 11.661205 9.215370 2.264151 10.139420 0.000000 46 H 8.474611 7.866844 4.773341 7.333097 4.286455 47 H 13.207975 11.078401 4.708015 11.277641 2.455117 48 H 10.516633 10.006982 6.327845 8.855476 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989583562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000000834 -0.000000725 2 9 0.000000186 -0.000000887 -0.000000048 3 9 0.000000078 0.000000235 -0.000000029 4 8 -0.000000110 0.000000535 0.000000375 5 7 0.000000190 -0.000000246 0.000000737 6 7 0.000000057 -0.000000045 -0.000000262 7 7 -0.000000478 0.000000087 0.000001139 8 7 0.000000055 -0.000000439 0.000001670 9 7 -0.000000146 0.000001061 0.000000077 10 6 -0.000000003 -0.000000012 -0.000000030 11 6 0.000000186 -0.000000057 -0.000000667 12 6 0.000000057 -0.000000485 0.000000389 13 6 0.000000078 0.000000075 0.000000004 14 6 0.000000027 0.000000355 -0.000000882 15 6 -0.000000114 -0.000000494 -0.000000585 16 6 0.000000150 -0.000000343 -0.000000304 17 6 -0.000000099 0.000000523 0.000000088 18 6 0.000000456 -0.000000240 -0.000000389 19 6 -0.000000161 -0.000000338 -0.000000283 20 6 -0.000000036 0.000000560 0.000000119 21 6 -0.000000325 -0.000000646 0.000001310 22 6 0.000000177 -0.000000776 -0.000000785 23 6 -0.000000098 0.000000108 -0.000000078 24 6 0.000000000 -0.000000066 -0.000000372 25 6 0.000000029 -0.000000102 0.000001483 26 6 -0.000000117 -0.000000246 -0.000000633 27 6 -0.000000032 0.000000464 0.000000117 28 6 0.000000014 0.000000099 -0.000000554 29 6 -0.000000026 0.000000752 0.000000031 30 6 -0.000000048 0.000000506 -0.000000034 31 6 -0.000000002 0.000000783 -0.000000103 32 1 0.000000083 -0.000000519 -0.000000632 33 1 -0.000000023 -0.000000462 0.000000422 34 1 0.000000070 -0.000000829 0.000000303 35 1 0.000000028 0.000000658 -0.000000770 36 1 0.000000035 0.000000422 -0.000000960 37 1 0.000000174 0.000000166 -0.000001324 38 1 -0.000000124 0.000000433 0.000000556 39 1 -0.000000149 0.000000848 0.000000198 40 1 0.000000107 -0.000000665 -0.000000234 41 1 -0.000000109 0.000000952 0.000000188 42 1 -0.000000049 -0.000001136 0.000001205 43 1 0.000000218 -0.000001069 -0.000000639 44 1 -0.000000289 0.000000346 0.000001913 45 1 0.000000130 -0.000000718 -0.000000533 46 1 -0.000000128 0.000000673 -0.000000139 47 1 0.000000070 -0.000000168 -0.000000426 48 1 -0.000000107 0.000001181 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000067 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 119 194 DE= 2.18D-11 DEPred=-2.52D-11 R=-8.67D-01 Trust test=-8.67D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00246 0.00327 0.00361 0.00510 0.00691 Eigenvalues --- 0.00992 0.01141 0.01237 0.01586 0.01821 Eigenvalues --- 0.01870 0.02006 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02505 0.02543 Eigenvalues --- 0.02781 0.02976 0.03331 0.03987 0.04977 Eigenvalues --- 0.05199 0.05329 0.05495 0.05610 0.05690 Eigenvalues --- 0.05862 0.06205 0.06609 0.06820 0.07819 Eigenvalues --- 0.08462 0.08549 0.09028 0.09463 0.12744 Eigenvalues --- 0.14245 0.15494 0.15780 0.15987 0.16002 Eigenvalues --- 0.16003 0.16004 0.16024 0.16029 0.16038 Eigenvalues --- 0.16067 0.16140 0.16244 0.16999 0.17801 Eigenvalues --- 0.18247 0.19900 0.21958 0.22044 0.22261 Eigenvalues --- 0.22925 0.23177 0.23426 0.24156 0.24260 Eigenvalues --- 0.24539 0.24906 0.24940 0.25119 0.25446 Eigenvalues --- 0.25760 0.26046 0.26530 0.27454 0.27880 Eigenvalues --- 0.28986 0.29436 0.29858 0.30901 0.32248 Eigenvalues --- 0.32821 0.33070 0.34495 0.34645 0.34722 Eigenvalues --- 0.34795 0.34971 0.35126 0.35268 0.35488 Eigenvalues --- 0.35546 0.35595 0.35635 0.35675 0.35733 Eigenvalues --- 0.35896 0.35943 0.36058 0.36125 0.36587 Eigenvalues --- 0.38394 0.41330 0.42904 0.43015 0.43129 Eigenvalues --- 0.43673 0.44719 0.45892 0.46541 0.46946 Eigenvalues --- 0.47373 0.47441 0.47978 0.48175 0.48998 Eigenvalues --- 0.49739 0.50084 0.51585 0.52438 0.53008 Eigenvalues --- 0.53980 0.55216 0.56768 0.59773 0.63846 Eigenvalues --- 0.66456 0.72434 1.31104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.18722217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46315154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.247888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759733 2.566667 2 9 0 -3.543446 -1.055018 1.754648 3 9 0 -7.013408 -1.082255 -1.381407 4 8 0 -0.862330 0.244481 -1.287211 5 7 0 -2.099026 2.037830 0.691483 6 7 0 1.536901 -1.035415 0.247050 7 7 0 -1.809551 2.731369 -0.433520 8 7 0 -3.459844 3.749820 0.707989 9 7 0 8.612172 1.017432 -1.643657 10 6 0 -1.548992 -0.227377 -0.153785 11 6 0 -0.892898 -1.582427 0.254266 12 6 0 -1.400887 0.801085 0.990618 13 6 0 -3.031320 -0.457729 -0.478491 14 6 0 -0.803448 -2.536942 -0.940215 15 6 0 0.470510 -1.411107 0.874467 16 6 0 -3.957856 -0.859286 0.478596 17 6 0 -3.517294 -0.278525 -1.772414 18 6 0 2.641097 -0.991999 1.073311 19 6 0 -5.295856 -1.076205 0.211072 20 6 0 -4.853218 -0.484079 -2.093820 21 6 0 -3.086815 2.660110 1.352028 22 6 0 2.395865 -1.350538 2.367410 23 6 0 -5.720541 -0.879301 -1.091548 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745242 -0.378283 26 6 0 5.119438 -0.637642 1.247368 27 6 0 3.985956 -0.089371 -0.805804 28 6 0 6.322553 -0.229865 0.699571 29 6 0 5.185189 0.320036 -1.363224 30 6 0 6.361199 0.252941 -0.611904 31 6 0 7.606799 0.676019 -1.183746 32 1 0 -1.543582 -2.021502 1.015018 33 1 0 -0.341150 1.025302 1.121045 34 1 0 -1.805792 0.414221 1.924122 35 1 0 -0.140025 -2.123280 -1.698990 36 1 0 -1.788610 -2.697629 -1.382199 37 1 0 -0.408844 -3.503376 -0.619123 38 1 0 -1.035538 1.201916 -1.363736 39 1 0 -2.814126 0.022694 -2.538477 40 1 0 -5.978577 -1.386720 0.991353 41 1 0 -5.223748 -0.343243 -3.101750 42 1 0 -3.491581 2.291190 2.283632 43 1 0 3.081599 -1.391242 3.199722 44 1 0 -2.680972 4.504530 -1.146556 45 1 0 5.108599 -1.019373 2.261944 46 1 0 3.068359 -0.041310 -1.378730 47 1 0 7.236038 -0.286081 1.280165 48 1 0 5.216741 0.693676 -2.380226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726757 4.677203 0.000000 4 O 4.629861 4.257932 6.293239 0.000000 5 N 5.098619 3.575245 6.179236 2.942916 0.000000 6 N 2.557510 5.299354 8.704129 3.122243 4.781456 7 N 5.972401 4.704380 6.520916 2.794750 1.352932 8 N 7.172564 4.918226 6.351562 4.797427 2.187009 9 N 9.349650 12.790721 15.768202 9.512660 11.010170 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691022 2.935884 6.377607 2.405901 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118977 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823436 3.031549 4.304784 16 C 5.218953 1.355860 3.584093 3.730771 3.448746 17 C 6.256455 3.611619 3.608557 2.749143 3.667121 18 C 2.536731 6.222279 9.962091 4.401699 5.638655 19 C 6.514864 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105140 2.351971 4.136255 4.658704 21 C 5.970950 3.764676 6.074133 4.212978 1.341372 22 C 1.717605 5.978145 10.132128 5.149386 5.873143 23 C 7.476085 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597605 11.121871 5.186147 6.576432 25 C 7.105453 5.327740 6.582121 4.035828 2.089622 26 C 4.709789 8.687754 12.422322 6.556202 7.718379 27 C 4.970124 8.011260 11.059076 4.883553 6.617693 28 C 6.082374 9.956505 13.524234 7.469595 8.721554 29 C 6.287466 9.370216 12.278947 6.048469 7.760955 30 C 6.764311 10.267099 13.463098 7.255032 8.744144 31 C 8.194884 11.660129 14.726882 8.480748 9.978680 32 H 2.772961 2.341068 6.045167 3.301370 4.109912 33 H 3.318793 3.870901 7.431224 2.584765 2.073611 34 H 3.408555 2.281846 6.347065 3.351357 2.059488 35 H 4.370564 4.965085 6.959023 2.509498 5.183328 36 H 4.781770 3.951890 5.468817 3.085941 5.178909 37 H 3.809016 4.631952 7.075534 3.833852 5.939644 38 H 5.231706 4.594308 6.399428 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873601 40 H 6.910530 2.573424 2.606447 5.833408 5.183472 41 H 8.348628 5.187932 2.590097 4.760246 5.460954 42 H 5.864594 3.388159 6.100484 4.883943 2.130338 43 H 2.453821 6.789146 11.090149 6.193766 6.699901 44 H 8.045478 6.330040 7.073706 4.634141 3.130760 45 H 4.441693 8.666977 12.657844 7.060158 7.985155 46 H 4.893055 7.386584 10.135364 3.942128 5.942262 47 H 6.784520 10.817286 14.517734 8.512138 9.637974 48 H 7.108815 9.843575 12.398714 6.192864 8.047521 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933859 2.250278 0.000000 9 N 7.605814 10.630819 12.598799 0.000000 10 C 3.215017 2.983340 4.495787 10.344975 0.000000 11 C 2.490622 4.463422 5.935312 10.035324 1.559848 12 C 3.543476 2.433346 3.607524 10.356039 1.545744 13 C 4.661413 3.415419 4.392589 11.794262 1.534859 14 C 3.023478 5.387400 7.021139 10.088721 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502453 4.282519 4.641605 12.885326 2.569404 17 C 5.495089 3.710591 4.731095 12.199181 2.548880 18 C 1.379797 5.995188 7.735619 6.861010 4.432523 19 C 6.832974 5.202638 5.187330 14.186493 3.859096 20 C 6.827684 4.728595 5.264744 13.556324 3.840253 21 C 6.021348 2.196512 1.319623 12.187650 3.601382 22 C 2.309339 6.495590 7.940822 7.767780 4.814541 23 C 7.381509 5.363374 5.456908 14.468209 4.325069 24 C 2.456619 6.692318 8.566936 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659578 4.129272 26 C 3.740779 7.885842 9.651157 4.826643 6.826383 27 C 2.828670 6.456243 8.512985 4.829998 5.574929 28 C 4.874028 8.728340 10.560931 3.505542 7.917666 29 C 4.211916 7.456894 9.528376 3.508449 6.863789 30 C 5.066707 8.540233 10.508243 2.591493 7.937991 31 C 6.466827 9.667210 11.640340 1.157089 9.257724 32 H 3.324382 4.975820 6.088883 10.928998 2.141265 33 H 2.921900 2.735605 4.161714 9.370465 2.157146 34 H 4.010937 3.305702 3.916771 11.028458 2.189815 35 H 2.789731 5.287376 7.162964 9.298821 2.822640 36 H 4.059117 5.511302 6.980796 11.047456 2.769218 37 H 3.259910 6.392846 7.979893 10.142293 3.499807 38 H 3.770640 1.950288 4.081803 9.653533 1.941776 39 H 5.273537 3.574484 4.984773 11.504368 2.711062 40 H 7.560411 6.030729 5.727858 15.020425 4.719813 41 H 7.576275 5.313138 5.863330 13.978918 4.712511 42 H 6.363930 3.225818 2.147385 12.788546 4.007222 43 H 3.351265 7.356611 8.685030 7.736101 5.834635 44 H 7.100956 2.100451 2.148386 11.829711 4.965673 45 H 4.100863 8.318316 9.928655 5.628261 7.126466 46 H 2.444743 5.689919 7.832273 5.650219 4.780695 47 H 5.840290 9.688364 11.446300 3.484483 8.901484 48 H 4.840822 7.570378 9.703619 3.489456 7.181958 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480139 17 C 3.563010 3.644047 1.393744 3.627390 4.918466 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733287 4.804581 2.435015 4.684622 6.165403 21 C 4.900762 2.535537 3.615909 6.121886 5.427470 22 C 3.916007 4.576064 6.192785 4.752214 2.437116 23 C 5.060804 5.081193 2.790246 5.191192 6.517450 24 C 4.939407 5.530794 7.036632 5.330402 3.584172 25 C 5.646420 3.479898 4.221155 6.572851 6.157395 26 C 6.166608 6.682102 8.333415 6.593439 4.727560 27 C 5.211160 5.747880 7.034557 5.380248 4.114445 28 C 7.354621 7.797377 9.430519 7.667554 5.972631 29 C 6.571056 7.010590 8.300523 6.648687 5.498392 30 C 7.532646 7.944716 9.420311 7.695675 6.299093 31 C 8.911415 9.267249 10.721583 9.006369 7.714853 32 H 1.093124 2.826297 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758332 1.088596 2.834566 4.233023 3.100830 35 H 2.162070 4.168414 3.552923 1.089489 2.739092 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769920 3.755745 39 H 3.750592 3.880418 2.126387 3.626155 4.949021 40 H 5.142541 5.073631 3.421957 5.642333 6.450193 41 H 5.617355 5.715876 3.420722 5.387356 7.026750 42 H 5.086884 2.874596 3.923993 6.397664 5.602760 43 H 4.950646 5.457025 7.195031 5.791831 3.496425 44 H 6.496964 4.463366 5.019270 7.290404 7.000795 45 H 6.353406 6.877771 8.607189 6.892687 4.856996 46 H 4.553381 5.128118 6.179799 4.627242 3.701629 47 H 8.295335 8.709893 10.418300 8.638854 6.870418 48 H 7.031990 7.427457 8.542414 6.982349 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821509 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729308 4.310803 6.798865 4.487950 4.987983 22 C 6.646707 7.297451 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249585 9.165304 25 C 4.861956 4.345266 7.250920 5.529782 5.066682 26 C 9.112486 9.156483 2.509589 10.475905 10.518602 27 C 8.083725 7.567620 2.480818 9.389352 8.941241 28 C 10.302029 10.145721 3.778048 11.659432 11.522392 29 C 9.400977 8.732636 3.759061 10.690192 10.097029 30 C 10.435954 9.960616 4.269541 11.761414 11.335892 31 C 11.783963 11.180480 5.703927 13.095584 12.546956 32 H 2.732621 3.834487 4.309851 3.952149 4.793979 33 H 4.128556 4.489985 3.600776 5.458342 5.742156 34 H 2.888381 4.132011 4.740903 4.163707 5.122266 35 H 4.573335 3.848956 4.086574 5.597080 5.005703 36 H 3.398190 2.998780 5.344250 4.179511 3.846821 37 H 4.559790 4.625171 4.298079 5.519354 5.571656 38 H 4.022770 2.918533 4.926471 5.081355 4.236778 39 H 3.344956 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393703 1.083075 42 H 3.660746 4.801625 7.060734 4.346293 5.358942 43 H 7.565807 8.337006 2.207954 8.900171 9.581538 44 H 5.748223 4.895788 7.966434 6.310735 5.522878 45 H 9.241567 9.551488 2.739007 10.604810 10.885634 46 H 7.313443 6.601673 2.664370 8.576630 7.966103 47 H 11.237186 11.178213 4.653449 12.602208 12.552813 48 H 9.734361 8.808971 4.626268 10.970962 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868484 0.000000 23 C 5.043313 8.835298 0.000000 24 C 7.775666 2.538227 9.791868 0.000000 25 C 2.087990 7.680927 5.595094 7.925377 0.000000 26 C 8.844699 3.029945 11.092072 1.398755 9.069890 27 C 7.889232 3.766726 9.742778 1.398227 7.678705 28 C 9.864779 4.410949 12.192866 2.419302 9.875396 29 C 9.015242 4.948613 10.974842 2.418631 8.610403 30 C 9.945676 5.212613 12.144154 2.795255 9.669859 31 C 11.167818 6.623555 13.418104 4.229659 10.739273 32 H 4.940915 4.218814 4.815520 5.690456 6.035511 33 H 3.203845 3.832661 6.120533 4.605630 3.871772 34 H 2.648081 4.578733 5.108103 5.994947 4.136968 35 H 6.393208 4.854222 5.749664 4.886782 6.519108 36 H 6.153593 5.777893 4.341760 6.391553 6.577657 37 H 7.003251 4.628226 5.943322 5.360814 7.591878 38 H 3.702626 5.675473 5.133693 5.598718 3.171079 39 H 4.708115 7.286802 3.369636 7.427934 4.306944 40 H 4.986903 8.486820 2.159289 9.959134 6.266780 41 H 5.781241 9.433178 2.138943 9.846517 5.544531 42 H 1.080659 6.923238 5.139272 8.155114 3.146953 43 H 7.607678 1.079181 9.805853 2.942459 8.489464 44 H 3.132015 8.509057 6.182851 8.500622 1.080530 45 H 9.029471 2.734908 11.337363 2.159061 9.482324 46 H 7.255404 4.024909 8.833429 2.140989 6.933440 47 H 10.735293 5.073702 13.185214 3.402322 10.807160 48 H 9.313733 5.888650 11.124706 3.401640 8.674811 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073756 7.511005 8.384839 33 H 5.709585 4.866117 6.793970 6.099952 6.965712 34 H 7.037274 6.422652 8.245263 7.725887 8.553198 35 H 6.208871 4.685967 7.148638 5.868597 7.006718 36 H 7.673284 6.362457 8.730096 7.598719 8.701644 37 H 6.500624 5.568173 7.600429 6.816551 7.742316 38 H 6.934376 5.214798 7.774879 6.282926 7.495167 39 H 8.815333 7.018250 9.696785 8.090653 9.378235 40 H 11.126212 10.208076 12.358853 11.536322 12.551056 41 H 11.224215 9.494971 12.156478 10.573949 11.864476 42 H 9.154319 8.433579 10.255837 9.616203 10.469760 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644646 8.103578 10.338575 8.912543 10.006134 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282751 3.277210 0.000000 34 H 9.915859 2.613039 1.778631 0.000000 35 H 8.253171 3.057151 4.231622 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540448 1.774279 37 H 9.057410 2.480725 4.851979 4.875154 1.772862 38 H 8.660194 4.038193 2.586021 3.467530 3.459952 39 H 10.528903 4.291893 4.529121 4.591821 3.529980 40 H 13.912167 4.480256 6.133127 4.639567 6.470638 41 H 13.013093 5.771305 6.598840 6.124995 5.566014 42 H 11.739060 4.899326 3.588774 2.548361 6.825083 43 H 6.630670 5.153878 4.677157 5.364089 5.908647 44 H 10.977118 6.968153 4.766740 5.188991 7.119653 45 H 4.581282 6.841827 5.931451 7.069520 6.667507 46 H 4.598915 5.560683 4.360194 5.905395 3.838085 47 H 2.670947 8.953419 7.691478 9.091744 8.164372 48 H 2.672875 8.037527 6.577160 8.241449 6.090506 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804890 0.000000 39 H 3.128709 4.680008 2.435971 0.000000 40 H 4.990797 6.172179 6.056493 4.945695 0.000000 41 H 4.505571 6.271617 4.790544 2.501493 4.290932 42 H 6.420806 7.176786 4.530117 5.371941 4.624084 43 H 6.813192 5.588191 6.670865 8.347797 9.325434 44 H 7.261056 8.340702 3.696197 4.694893 7.081785 45 H 7.979211 6.701716 7.471954 9.321990 11.165787 46 H 5.535900 4.965264 4.288101 5.996060 9.448517 47 H 9.713291 8.508966 8.810410 10.755611 13.263517 48 H 7.846779 7.236293 6.354727 8.060402 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240431 0.000000 43 H 10.477865 7.589877 0.000000 44 H 5.812865 4.161989 9.319737 0.000000 45 H 11.661208 9.215389 2.264164 10.139467 0.000000 46 H 8.474610 7.866783 4.773333 7.333033 4.286454 47 H 13.207980 11.078407 4.708019 11.277678 2.455119 48 H 10.516635 10.006922 6.327838 8.855417 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992435963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3084 1980. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000001057 -0.000000593 2 9 0.000000078 -0.000000839 -0.000000340 3 9 0.000000020 0.000000198 -0.000000069 4 8 -0.000000077 0.000000419 0.000000111 5 7 -0.000000037 -0.000000459 0.000001059 6 7 0.000000018 0.000000011 -0.000000640 7 7 -0.000000118 -0.000000059 0.000001096 8 7 -0.000000448 -0.000000594 0.000001554 9 7 -0.000000067 0.000001029 0.000000018 10 6 0.000000000 0.000000025 -0.000000085 11 6 0.000000035 -0.000000264 -0.000000466 12 6 -0.000000100 -0.000000409 0.000000498 13 6 -0.000000016 0.000000027 0.000000079 14 6 0.000000111 0.000000326 -0.000000897 15 6 0.000000242 -0.000000216 -0.000000519 16 6 -0.000000103 -0.000000416 -0.000000049 17 6 -0.000000050 0.000000501 0.000000088 18 6 -0.000000168 -0.000000369 -0.000000528 19 6 0.000000345 -0.000000319 0.000000018 20 6 -0.000000061 0.000000597 0.000000040 21 6 0.000000026 -0.000000566 0.000001238 22 6 0.000000126 -0.000000832 -0.000000426 23 6 -0.000000136 0.000000158 -0.000000109 24 6 0.000000076 0.000000013 -0.000000358 25 6 -0.000000107 0.000000300 0.000001778 26 6 0.000000185 -0.000000287 -0.000000253 27 6 -0.000000040 0.000000502 -0.000000346 28 6 0.000000126 -0.000000035 -0.000000171 29 6 -0.000000147 0.000000802 -0.000000188 30 6 -0.000000028 0.000000545 -0.000000217 31 6 -0.000000164 0.000000813 0.000000008 32 1 0.000000130 -0.000000426 -0.000000730 33 1 0.000000035 -0.000000463 0.000000447 34 1 0.000000103 -0.000000814 0.000000252 35 1 0.000000012 0.000000635 -0.000000787 36 1 0.000000078 0.000000466 -0.000000909 37 1 0.000000106 0.000000262 -0.000001290 38 1 -0.000000149 0.000000461 0.000000556 39 1 -0.000000096 0.000000861 0.000000137 40 1 0.000000082 -0.000000666 -0.000000262 41 1 -0.000000143 0.000000960 0.000000096 42 1 0.000000069 -0.000001044 0.000000981 43 1 0.000000174 -0.000001131 -0.000000637 44 1 -0.000000244 0.000000285 0.000001879 45 1 0.000000150 -0.000000581 -0.000000656 46 1 -0.000000038 0.000000667 -0.000000088 47 1 0.000000060 -0.000000157 -0.000000396 48 1 -0.000000151 0.000001141 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000050 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 119 195 DE= -1.27D-11 DEPred=-2.25D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00284 0.00327 0.00360 0.00510 0.00691 Eigenvalues --- 0.00994 0.01140 0.01237 0.01586 0.01820 Eigenvalues --- 0.01870 0.02006 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02503 0.02543 Eigenvalues --- 0.02781 0.02976 0.03326 0.03987 0.04978 Eigenvalues --- 0.05205 0.05330 0.05495 0.05610 0.05690 Eigenvalues --- 0.05863 0.06205 0.06615 0.06826 0.07821 Eigenvalues --- 0.08479 0.08556 0.09040 0.09463 0.12744 Eigenvalues --- 0.14249 0.15494 0.15795 0.15987 0.16002 Eigenvalues --- 0.16003 0.16004 0.16024 0.16029 0.16038 Eigenvalues --- 0.16068 0.16142 0.16244 0.16998 0.17800 Eigenvalues --- 0.18243 0.19895 0.21960 0.22051 0.22261 Eigenvalues --- 0.22920 0.23181 0.23424 0.24158 0.24261 Eigenvalues --- 0.24536 0.24909 0.24941 0.25127 0.25448 Eigenvalues --- 0.25759 0.26046 0.26531 0.27458 0.27899 Eigenvalues --- 0.28984 0.29436 0.29859 0.30940 0.32255 Eigenvalues --- 0.32833 0.33072 0.34501 0.34646 0.34722 Eigenvalues --- 0.34795 0.34970 0.35127 0.35278 0.35488 Eigenvalues --- 0.35546 0.35597 0.35636 0.35675 0.35732 Eigenvalues --- 0.35896 0.35943 0.36069 0.36125 0.36594 Eigenvalues --- 0.38395 0.41317 0.42909 0.43009 0.43129 Eigenvalues --- 0.43674 0.44721 0.45894 0.46541 0.46950 Eigenvalues --- 0.47374 0.47437 0.47979 0.48176 0.49005 Eigenvalues --- 0.49737 0.50089 0.51584 0.52442 0.52998 Eigenvalues --- 0.53972 0.55231 0.56769 0.59766 0.63833 Eigenvalues --- 0.66471 0.72490 1.31079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.85674622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83777899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 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1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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=-8.457937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759749 2.566662 2 9 0 -3.543447 -1.055014 1.754648 3 9 0 -7.013407 -1.082251 -1.381410 4 8 0 -0.862330 0.244486 -1.287210 5 7 0 -2.099026 2.037831 0.691490 6 7 0 1.536901 -1.035410 0.247050 7 7 0 -1.809547 2.731376 -0.433509 8 7 0 -3.459858 3.749810 0.707988 9 7 0 8.612173 1.017426 -1.643661 10 6 0 -1.548991 -0.227373 -0.153783 11 6 0 -0.892898 -1.582424 0.254266 12 6 0 -1.400886 0.801086 0.990622 13 6 0 -3.031319 -0.457725 -0.478490 14 6 0 -0.803449 -2.536939 -0.940216 15 6 0 0.470511 -1.411107 0.874466 16 6 0 -3.957856 -0.859282 0.478596 17 6 0 -3.517292 -0.278520 -1.772414 18 6 0 2.641099 -0.992002 1.073309 19 6 0 -5.295856 -1.076202 0.211071 20 6 0 -4.853216 -0.484075 -2.093821 21 6 0 -3.086826 2.660101 1.352027 22 6 0 2.395868 -1.350552 2.367405 23 6 0 -5.720540 -0.879297 -1.091549 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652984 3.745243 -0.378276 26 6 0 5.119435 -0.637619 1.247375 27 6 0 3.985961 -0.089393 -0.805813 28 6 0 6.322550 -0.229843 0.699578 29 6 0 5.185194 0.320013 -1.363233 30 6 0 6.361201 0.252940 -0.611906 31 6 0 7.606801 0.676016 -1.183749 32 1 0 -1.543582 -2.021500 1.015018 33 1 0 -0.341149 1.025304 1.121048 34 1 0 -1.805790 0.414220 1.924125 35 1 0 -0.140025 -2.123278 -1.698990 36 1 0 -1.788611 -2.697624 -1.382200 37 1 0 -0.408847 -3.503374 -0.619124 38 1 0 -1.035536 1.201922 -1.363731 39 1 0 -2.814123 0.022699 -2.538476 40 1 0 -5.978577 -1.386716 0.991351 41 1 0 -5.223746 -0.343238 -3.101751 42 1 0 -3.491598 2.291174 2.283626 43 1 0 3.081605 -1.391267 3.199716 44 1 0 -2.680974 4.504533 -1.146546 45 1 0 5.108594 -1.019329 2.261959 46 1 0 3.068367 -0.041348 -1.378744 47 1 0 7.236033 -0.286041 1.280178 48 1 0 5.216748 0.693635 -2.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098630 3.575241 6.179236 2.942916 0.000000 6 N 2.557510 5.299355 8.704128 3.122242 4.781454 7 N 5.972410 4.704380 6.520922 2.794753 1.352932 8 N 7.172578 4.918213 6.351543 4.797423 2.187009 9 N 9.349651 12.790724 15.768201 9.512660 11.010175 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691032 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118978 6.393304 2.803604 5.026878 15 C 1.748576 4.124728 7.823436 3.031550 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222282 9.962091 4.401700 5.638657 19 C 6.514868 2.335384 2.342224 4.862634 4.488621 20 C 7.391057 4.105140 2.351971 4.136254 4.658704 21 C 5.970964 3.764663 6.074118 4.212974 1.341372 22 C 1.717605 5.978150 10.132130 5.149389 5.873152 23 C 7.476088 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597608 11.121871 5.186148 6.576433 25 C 7.105464 5.327734 6.582116 4.035827 2.089622 26 C 4.709789 8.687754 12.422321 6.556199 7.718369 27 C 4.970125 8.011265 11.059076 4.883558 6.617709 28 C 6.082374 9.956504 13.524232 7.469593 8.721546 29 C 6.287467 9.370221 12.278946 6.048473 7.760969 30 C 6.764312 10.267101 13.463097 7.255033 8.744147 31 C 8.194885 11.660131 14.726881 8.480748 9.978684 32 H 2.772961 2.341069 6.045166 3.301370 4.109909 33 H 3.318805 3.870902 7.431225 2.584766 2.073611 34 H 3.408564 2.281846 6.347067 3.351358 2.059488 35 H 4.370560 4.965086 6.959020 2.509500 5.183329 36 H 4.781766 3.951889 5.468814 3.085941 5.178908 37 H 3.809007 4.631952 7.075530 3.833854 5.939644 38 H 5.231711 4.594308 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910534 2.573424 2.606446 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760245 5.460956 42 H 5.864608 3.388138 6.100461 4.883938 2.130337 43 H 2.453821 6.789152 11.090151 6.193771 6.699914 44 H 8.045488 6.330035 7.073703 4.634140 3.130760 45 H 4.441693 8.666974 12.657843 7.060153 7.985135 46 H 4.893056 7.386592 10.135366 3.942138 5.942289 47 H 6.784520 10.817284 14.517732 8.512134 9.637960 48 H 7.108816 9.843582 12.398714 6.192870 8.047543 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630820 12.598815 0.000000 10 C 3.215015 2.983342 4.495782 10.344976 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543474 2.433346 3.607524 10.356042 1.545744 13 C 4.661412 3.415423 4.392577 11.794262 1.534859 14 C 3.023479 5.387404 7.021132 10.088721 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502453 4.282521 4.641590 12.885327 2.569405 17 C 5.495087 3.710598 4.731082 12.199180 2.548880 18 C 1.379797 5.995188 7.735627 6.861010 4.432524 19 C 6.832973 5.202642 5.187312 14.186493 3.859096 20 C 6.827682 4.728602 5.264728 13.556322 3.840253 21 C 6.021348 2.196512 1.319623 12.187663 3.601376 22 C 2.309339 6.495596 7.940837 7.767781 4.814544 23 C 7.381508 5.363380 5.456890 14.468208 4.325069 24 C 2.456619 6.692317 8.566944 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659586 4.129271 26 C 3.740781 7.885828 9.651153 4.826643 6.826379 27 C 2.828668 6.456257 8.513008 4.829998 5.574933 28 C 4.874029 8.728328 10.560930 3.505542 7.917664 29 C 4.211915 7.456906 9.528399 3.508449 6.863793 30 C 5.066707 8.540233 10.508255 2.591493 7.937992 31 C 6.466827 9.667210 11.640353 1.157089 9.257725 32 H 3.324383 4.975821 6.088875 10.928998 2.141264 33 H 2.921898 2.735602 4.161718 9.370468 2.157146 34 H 4.010934 3.305702 3.916771 11.028459 2.189815 35 H 2.789733 5.287381 7.162960 9.298821 2.822641 36 H 4.059118 5.511306 6.980786 11.047456 2.769217 37 H 3.259913 6.392849 7.979886 10.142293 3.499807 38 H 3.770637 1.950291 4.081801 9.653533 1.941776 39 H 5.273534 3.574491 4.984763 11.504366 2.711061 40 H 7.560411 6.030732 5.727839 15.020426 4.719814 41 H 7.576273 5.313146 5.863314 13.978916 4.712511 42 H 6.363930 3.225817 2.147385 12.788561 4.007214 43 H 3.351265 7.356620 8.685051 7.736103 5.834640 44 H 7.100954 2.100451 2.148387 11.829718 4.965672 45 H 4.100867 8.318293 9.928640 5.628260 7.126461 46 H 2.444740 5.689948 7.832309 5.650219 4.780704 47 H 5.840292 9.688346 11.446292 3.484483 8.901480 48 H 4.840820 7.570401 9.703653 3.489456 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733287 4.804582 2.435015 4.684620 6.165403 21 C 4.900757 2.535537 3.615898 6.121880 5.427471 22 C 3.916007 4.576070 6.192788 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939408 5.530795 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166610 6.682094 8.333413 6.593446 4.727561 27 C 5.211159 5.747891 7.034560 5.380241 4.114444 28 C 7.354623 7.797370 9.430517 7.667560 5.972632 29 C 6.571055 7.010600 8.300526 6.648681 5.498391 30 C 7.532646 7.944718 9.420311 7.695675 6.299093 31 C 8.911415 9.267251 10.721583 9.006369 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742486 3.769921 3.755745 39 H 3.750590 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086876 2.874596 3.923976 6.397654 5.602760 43 H 4.950645 5.457034 7.195035 5.791826 3.496425 44 H 6.496963 4.463366 5.019268 7.290404 7.000796 45 H 6.353409 6.877756 8.607185 6.892700 4.856998 46 H 4.553378 5.128139 6.179805 4.627228 3.701628 47 H 8.295338 8.709883 10.418297 8.638864 6.870419 48 H 7.031988 7.427472 8.542418 6.982339 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729294 4.310792 6.798872 4.487934 4.987970 22 C 6.646710 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861951 4.345264 7.250924 5.529776 5.066680 26 C 9.112484 9.156480 2.509589 10.475904 10.518600 27 C 8.083729 7.567622 2.480818 9.389354 8.941241 28 C 10.302028 10.145719 3.778048 11.659431 11.522390 29 C 9.400980 8.732636 3.759061 10.690194 10.097029 30 C 10.435955 9.960615 4.269542 11.761415 11.335890 31 C 11.783964 11.180479 5.703928 13.095584 12.546954 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600778 5.458343 5.742156 34 H 2.888382 4.132013 4.740903 4.163709 5.122268 35 H 4.573336 3.848955 4.086573 5.597079 5.005702 36 H 3.398189 2.998778 5.344249 4.179508 3.846818 37 H 4.559789 4.625169 4.298079 5.519352 5.571653 38 H 4.022770 2.918534 4.926470 5.081355 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660725 4.801609 7.060742 4.346269 5.358923 43 H 7.565812 8.337009 2.207954 8.900175 9.581540 44 H 5.748219 4.895788 7.966437 6.310731 5.522877 45 H 9.241564 9.551485 2.739009 10.604808 10.885632 46 H 7.313449 6.601676 2.664370 8.576634 7.966105 47 H 11.237183 11.178210 4.653450 12.602206 12.552810 48 H 9.734365 8.808973 4.626269 10.970965 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043297 8.835300 0.000000 24 C 7.775673 2.538228 9.791867 0.000000 25 C 2.087989 7.680937 5.595089 7.925380 0.000000 26 C 8.844695 3.029944 11.092071 1.398755 9.069880 27 C 7.889253 3.766728 9.742780 1.398227 7.678725 28 C 9.864778 4.410949 12.192864 2.419302 9.875388 29 C 9.015263 4.948615 10.974843 2.418631 8.610422 30 C 9.945686 5.212614 12.144154 2.795255 9.669865 31 C 11.167829 6.623556 13.418103 4.229659 10.739279 32 H 4.940907 4.218814 4.815519 5.690457 6.035508 33 H 3.203850 3.832670 6.120534 4.605631 3.871772 34 H 2.648081 4.578738 5.108106 5.994946 4.136968 35 H 6.393204 4.854218 5.749662 4.886783 6.519109 36 H 6.153583 5.777890 4.341757 6.391554 6.577655 37 H 7.003244 4.628221 5.943320 5.360816 7.591877 38 H 3.702624 5.675477 5.133694 5.598717 3.171079 39 H 4.708107 7.286803 3.369636 7.427932 4.306944 40 H 4.986887 8.486823 2.159289 9.959135 6.266773 41 H 5.781229 9.433179 2.138943 9.846516 5.544529 42 H 1.080659 6.923254 5.139249 8.155123 3.146952 43 H 7.607698 1.079181 9.805856 2.942459 8.489479 44 H 3.132014 8.509066 6.182848 8.500624 1.080530 45 H 9.029457 2.734905 11.337361 2.159061 9.482303 46 H 7.255435 4.024911 8.833432 2.140989 6.933474 47 H 10.735285 5.073701 13.185212 3.402323 10.807145 48 H 9.313762 5.888652 11.124707 3.401640 8.674841 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709575 4.866131 6.793962 6.099964 6.965714 34 H 7.037265 6.422661 8.245256 7.725895 8.553198 35 H 6.208879 4.685959 7.148644 5.868591 7.006718 36 H 7.673291 6.362451 8.730102 7.598714 8.701644 37 H 6.500636 5.568164 7.600440 6.816544 7.742318 38 H 6.934368 5.214806 7.774872 6.282933 7.495166 39 H 8.815329 7.018250 9.696781 8.090653 9.378233 40 H 11.126211 10.208079 12.358852 11.536324 12.551057 41 H 11.224213 9.494971 12.156476 10.573948 11.864474 42 H 9.154317 8.433601 10.255839 9.616224 10.469772 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644634 8.103597 10.338566 8.912562 10.006139 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282753 3.277209 0.000000 34 H 9.915860 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057411 2.480725 4.851980 4.875152 1.772862 38 H 8.660194 4.038193 2.586019 3.467530 3.459955 39 H 10.528901 4.291892 4.529121 4.591822 3.529979 40 H 13.912168 4.480256 6.133128 4.639569 6.470637 41 H 13.013091 5.771304 6.598840 6.124998 5.566012 42 H 11.739074 4.899315 3.588780 2.548362 6.825075 43 H 6.630672 5.153877 4.677170 5.364097 5.908643 44 H 10.977123 6.968150 4.766739 5.188991 7.119655 45 H 4.581281 6.841831 5.931433 7.069504 6.667520 46 H 4.598915 5.560680 4.360219 5.905412 3.838068 47 H 2.670947 8.953422 7.691465 9.091732 8.164381 48 H 2.672875 8.037525 6.577177 8.241462 6.090494 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128707 4.680006 2.435973 0.000000 40 H 4.990796 6.172177 6.056494 4.945695 0.000000 41 H 4.505568 6.271614 4.790546 2.501493 4.290932 42 H 6.420791 7.176775 4.530113 5.371929 4.624059 43 H 6.813187 5.588183 6.670871 8.347799 9.325438 44 H 7.261055 8.340702 3.696198 4.694894 7.081780 45 H 7.979223 6.701736 7.471942 9.321987 11.165786 46 H 5.535887 4.965245 4.288119 5.996063 9.448522 47 H 9.713300 8.508981 8.810400 10.755607 13.263515 48 H 7.846769 7.236279 6.354739 8.060402 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240413 0.000000 43 H 10.477867 7.589900 0.000000 44 H 5.812864 4.161989 9.319751 0.000000 45 H 11.661206 9.215378 2.264157 10.139444 0.000000 46 H 8.474610 7.866813 4.773337 7.333067 4.286455 47 H 13.207977 11.078403 4.708017 11.277660 2.455118 48 H 10.516634 10.006952 6.327842 8.855448 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991475207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3470 3273. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000000891 -0.000000681 2 9 0.000000148 -0.000000868 -0.000000157 3 9 -0.000000002 0.000000214 -0.000000062 4 8 -0.000000077 0.000000481 0.000000226 5 7 0.000000001 -0.000000327 0.000000839 6 7 0.000000102 -0.000000112 -0.000000353 7 7 -0.000000307 0.000000051 0.000001125 8 7 -0.000000021 -0.000000357 0.000001718 9 7 -0.000000211 0.000001026 0.000000097 10 6 0.000000001 -0.000000020 0.000000023 11 6 0.000000115 -0.000000132 -0.000000583 12 6 0.000000013 -0.000000475 0.000000379 13 6 0.000000023 0.000000049 -0.000000015 14 6 0.000000054 0.000000332 -0.000000904 15 6 0.000000026 -0.000000369 -0.000000557 16 6 0.000000116 -0.000000358 -0.000000164 17 6 -0.000000091 0.000000523 0.000000072 18 6 0.000000239 -0.000000267 -0.000000457 19 6 -0.000000056 -0.000000339 -0.000000214 20 6 -0.000000059 0.000000578 0.000000083 21 6 -0.000000135 -0.000000672 0.000001234 22 6 0.000000176 -0.000000760 -0.000000693 23 6 -0.000000005 0.000000144 -0.000000045 24 6 0.000000045 -0.000000037 -0.000000350 25 6 -0.000000129 -0.000000077 0.000001546 26 6 -0.000000069 -0.000000294 -0.000000538 27 6 -0.000000075 0.000000485 -0.000000001 28 6 0.000000008 -0.000000061 -0.000000245 29 6 -0.000000239 0.000000800 -0.000000107 30 6 -0.000000131 0.000000497 -0.000000067 31 6 0.000000274 0.000000904 -0.000000217 32 1 0.000000120 -0.000000486 -0.000000658 33 1 -0.000000008 -0.000000455 0.000000446 34 1 0.000000059 -0.000000841 0.000000294 35 1 0.000000021 0.000000651 -0.000000778 36 1 0.000000052 0.000000439 -0.000000941 37 1 0.000000144 0.000000200 -0.000001312 38 1 -0.000000122 0.000000470 0.000000554 39 1 -0.000000133 0.000000846 0.000000186 40 1 0.000000106 -0.000000669 -0.000000228 41 1 -0.000000118 0.000000956 0.000000158 42 1 -0.000000016 -0.000001063 0.000001145 43 1 0.000000205 -0.000001077 -0.000000641 44 1 -0.000000278 0.000000326 0.000001911 45 1 0.000000160 -0.000000709 -0.000000596 46 1 -0.000000073 0.000000720 -0.000000113 47 1 0.000000123 -0.000000203 -0.000000416 48 1 -0.000000116 0.000001229 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000068 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 119 196 DE= 4.55D-13 DEPred=-8.46D-12 R=-5.38D-02 Trust test=-5.38D-02 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00155 0.00327 0.00365 0.00515 0.00692 Eigenvalues --- 0.00990 0.01158 0.01240 0.01587 0.01832 Eigenvalues --- 0.01873 0.02003 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02515 0.02543 Eigenvalues --- 0.02800 0.02977 0.03372 0.03986 0.04977 Eigenvalues --- 0.05186 0.05329 0.05495 0.05612 0.05690 Eigenvalues --- 0.05862 0.06211 0.06594 0.06836 0.07864 Eigenvalues --- 0.08529 0.08733 0.09253 0.09463 0.12740 Eigenvalues --- 0.14251 0.15494 0.15933 0.15988 0.16003 Eigenvalues --- 0.16004 0.16007 0.16023 0.16029 0.16040 Eigenvalues --- 0.16095 0.16179 0.16243 0.17048 0.17828 Eigenvalues --- 0.18303 0.19969 0.21953 0.22041 0.22260 Eigenvalues --- 0.22943 0.23182 0.23462 0.24175 0.24256 Eigenvalues --- 0.24562 0.24906 0.24958 0.25142 0.25465 Eigenvalues --- 0.25759 0.26046 0.26523 0.27451 0.27981 Eigenvalues --- 0.28998 0.29438 0.29862 0.31042 0.32281 Eigenvalues --- 0.32859 0.33079 0.34501 0.34646 0.34722 Eigenvalues --- 0.34796 0.34973 0.35127 0.35272 0.35490 Eigenvalues --- 0.35548 0.35596 0.35638 0.35681 0.35733 Eigenvalues --- 0.35900 0.35944 0.36091 0.36126 0.36631 Eigenvalues --- 0.38413 0.41330 0.42942 0.43002 0.43127 Eigenvalues --- 0.43685 0.44723 0.45897 0.46543 0.46971 Eigenvalues --- 0.47377 0.47585 0.47977 0.48181 0.49274 Eigenvalues --- 0.49748 0.50090 0.51633 0.52442 0.53085 Eigenvalues --- 0.54038 0.55361 0.56777 0.59784 0.63910 Eigenvalues --- 0.66465 0.72937 1.31234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.28174588D-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: 0.27768 0.72232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 -0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 0.00000 -0.00000 0.00000 -0.00000 2.10714 A73 2.07249 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0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000011 0.000004 NO Predicted change in Energy=-2.906399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759739 2.566665 2 9 0 -3.543445 -1.055014 1.754648 3 9 0 -7.013408 -1.082254 -1.381407 4 8 0 -0.862330 0.244482 -1.287212 5 7 0 -2.099025 2.037831 0.691484 6 7 0 1.536901 -1.035414 0.247050 7 7 0 -1.809550 2.731371 -0.433518 8 7 0 -3.459849 3.749816 0.707987 9 7 0 8.612172 1.017432 -1.643657 10 6 0 -1.548992 -0.227376 -0.153785 11 6 0 -0.892898 -1.582426 0.254266 12 6 0 -1.400885 0.801086 0.990618 13 6 0 -3.031319 -0.457728 -0.478490 14 6 0 -0.803449 -2.536941 -0.940215 15 6 0 0.470511 -1.411107 0.874467 16 6 0 -3.957856 -0.859283 0.478596 17 6 0 -3.517294 -0.278524 -1.772414 18 6 0 2.641098 -0.992001 1.073310 19 6 0 -5.295856 -1.076203 0.211073 20 6 0 -4.853218 -0.484079 -2.093820 21 6 0 -3.086818 2.660107 1.352027 22 6 0 2.395866 -1.350544 2.367408 23 6 0 -5.720541 -0.879300 -1.091547 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652982 3.745242 -0.378283 26 6 0 5.119437 -0.637638 1.247369 27 6 0 3.985957 -0.089375 -0.805806 28 6 0 6.322552 -0.229861 0.699573 29 6 0 5.185190 0.320033 -1.363225 30 6 0 6.361200 0.252942 -0.611904 31 6 0 7.606800 0.676020 -1.183745 32 1 0 -1.543582 -2.021501 1.015018 33 1 0 -0.341148 1.025304 1.121044 34 1 0 -1.805789 0.414222 1.924123 35 1 0 -0.140025 -2.123280 -1.698989 36 1 0 -1.788610 -2.697628 -1.382199 37 1 0 -0.408845 -3.503376 -0.619123 38 1 0 -1.035538 1.201917 -1.363736 39 1 0 -2.814125 0.022694 -2.538477 40 1 0 -5.978577 -1.386717 0.991353 41 1 0 -5.223748 -0.343243 -3.101750 42 1 0 -3.491585 2.291185 2.283629 43 1 0 3.081601 -1.391251 3.199720 44 1 0 -2.680974 4.504530 -1.146555 45 1 0 5.108598 -1.019365 2.261947 46 1 0 3.068361 -0.041316 -1.378732 47 1 0 7.236037 -0.286073 1.280168 48 1 0 5.216742 0.693670 -2.380229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629863 4.257932 6.293239 0.000000 5 N 5.098624 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122243 4.781455 7 N 5.972406 4.704379 6.520917 2.794751 1.352932 8 N 7.172569 4.918220 6.351555 4.797426 2.187009 9 N 9.349651 12.790721 15.768202 9.512660 11.010170 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691026 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118978 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031550 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448745 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222280 9.962091 4.401700 5.638655 19 C 6.514865 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658704 21 C 5.970955 3.764670 6.074128 4.212977 1.341372 22 C 1.717605 5.978146 10.132128 5.149388 5.873146 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597606 11.121871 5.186148 6.576432 25 C 7.105458 5.327737 6.582118 4.035828 2.089622 26 C 4.709789 8.687754 12.422322 6.556202 7.718377 27 C 4.970124 8.011260 11.059076 4.883554 6.617695 28 C 6.082374 9.956504 13.524233 7.469595 8.721551 29 C 6.287467 9.370217 12.278946 6.048470 7.760957 30 C 6.764311 10.267098 13.463098 7.255032 8.744144 31 C 8.194884 11.660129 14.726882 8.480748 9.978680 32 H 2.772961 2.341068 6.045166 3.301370 4.109911 33 H 3.318799 3.870902 7.431225 2.584765 2.073611 34 H 3.408558 2.281847 6.347067 3.351357 2.059488 35 H 4.370562 4.965086 6.959022 2.509498 5.183328 36 H 4.781768 3.951890 5.468816 3.085940 5.178909 37 H 3.809012 4.631952 7.075532 3.833853 5.939644 38 H 5.231709 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873602 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460955 42 H 5.864598 3.388150 6.100477 4.883941 2.130337 43 H 2.453821 6.789148 11.090149 6.193769 6.699906 44 H 8.045483 6.330037 7.073704 4.634141 3.130760 45 H 4.441693 8.666976 12.657843 7.060157 7.985150 46 H 4.893055 7.386585 10.135365 3.942130 5.942266 47 H 6.784520 10.817285 14.517733 8.512138 9.637970 48 H 7.108815 9.843576 12.398714 6.192865 8.047524 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630819 12.598804 0.000000 10 C 3.215016 2.983341 4.495785 10.344975 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543474 2.433346 3.607523 10.356038 1.545744 13 C 4.661413 3.415420 4.392584 11.794262 1.534859 14 C 3.023478 5.387401 7.021136 10.088722 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282519 4.641598 12.885326 2.569405 17 C 5.495088 3.710593 4.731090 12.199181 2.548880 18 C 1.379797 5.995189 7.735622 6.861010 4.432523 19 C 6.832973 5.202639 5.187322 14.186493 3.859096 20 C 6.827683 4.728597 5.264738 13.556324 3.840253 21 C 6.021347 2.196512 1.319623 12.187652 3.601380 22 C 2.309339 6.495593 7.940828 7.767781 4.814543 23 C 7.381509 5.363375 5.456901 14.468209 4.325069 24 C 2.456619 6.692318 8.566938 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659581 4.129271 26 C 3.740779 7.885839 9.651158 4.826643 6.826382 27 C 2.828670 6.456245 8.512990 4.829998 5.574929 28 C 4.874028 8.728337 10.560932 3.505542 7.917666 29 C 4.211916 7.456895 9.528381 3.508449 6.863789 30 C 5.066707 8.540233 10.508246 2.591493 7.937991 31 C 6.466827 9.667210 11.640343 1.157089 9.257724 32 H 3.324383 4.975820 6.088879 10.928999 2.141265 33 H 2.921898 2.735604 4.161716 9.370463 2.157146 34 H 4.010934 3.305702 3.916771 11.028455 2.189815 35 H 2.789732 5.287378 7.162963 9.298822 2.822641 36 H 4.059118 5.511303 6.980792 11.047457 2.769218 37 H 3.259911 6.392847 7.979890 10.142294 3.499807 38 H 3.770639 1.950289 4.081803 9.653533 1.941776 39 H 5.273536 3.574486 4.984769 11.504368 2.711061 40 H 7.560411 6.030729 5.727850 15.020425 4.719813 41 H 7.576274 5.313140 5.863324 13.978918 4.712511 42 H 6.363928 3.225817 2.147385 12.788548 4.007219 43 H 3.351265 7.356615 8.685038 7.736102 5.834637 44 H 7.100956 2.100451 2.148387 11.829713 4.965673 45 H 4.100864 8.318312 9.928654 5.628261 7.126465 46 H 2.444742 5.689924 7.832280 5.650219 4.780696 47 H 5.840291 9.688361 11.446300 3.484483 8.901483 48 H 4.840821 7.570382 9.703625 3.489456 7.181959 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733287 4.804582 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615905 6.121884 5.427470 22 C 3.916007 4.576066 6.192786 4.752213 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939407 5.530793 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157395 26 C 6.166608 6.682099 8.333414 6.593440 4.727560 27 C 5.211160 5.747881 7.034557 5.380247 4.114445 28 C 7.354622 7.797374 9.430518 7.667556 5.972631 29 C 6.571056 7.010590 8.300524 6.648686 5.498392 30 C 7.532646 7.944715 9.420311 7.695675 6.299093 31 C 8.911415 9.267248 10.721583 9.006370 7.714853 32 H 1.093124 2.826297 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617355 5.715876 3.420722 5.387355 7.026750 42 H 5.086880 2.874596 3.923987 6.397660 5.602759 43 H 4.950646 5.457028 7.195033 5.791829 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353407 6.877768 8.607188 6.892690 4.856996 46 H 4.553380 5.128120 6.179800 4.627240 3.701629 47 H 8.295336 8.709890 10.418299 8.638857 6.870418 48 H 7.031990 7.427458 8.542414 6.982348 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729303 4.310799 6.798867 4.487944 4.987979 22 C 6.646708 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249584 9.165304 25 C 4.861953 4.345265 7.250922 5.529779 5.066681 26 C 9.112485 9.156482 2.509589 10.475905 10.518601 27 C 8.083725 7.567621 2.480818 9.389352 8.941241 28 C 10.302029 10.145721 3.778048 11.659431 11.522392 29 C 9.400978 8.732636 3.759061 10.690192 10.097029 30 C 10.435954 9.960616 4.269542 11.761414 11.335891 31 C 11.783963 11.180480 5.703928 13.095584 12.546956 32 H 2.732621 3.834486 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888382 4.132012 4.740901 4.163709 5.122268 35 H 4.573336 3.848956 4.086573 5.597080 5.005703 36 H 3.398190 2.998779 5.344250 4.179510 3.846820 37 H 4.559790 4.625170 4.298079 5.519354 5.571655 38 H 4.022770 2.918533 4.926471 5.081354 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660738 4.801620 7.060735 4.346284 5.358936 43 H 7.565808 8.337007 2.207954 8.900172 9.581538 44 H 5.748220 4.895787 7.966436 6.310732 5.522877 45 H 9.241566 9.551488 2.739008 10.604809 10.885633 46 H 7.313444 6.601674 2.664370 8.576630 7.966103 47 H 11.237185 11.178213 4.653450 12.602207 12.552812 48 H 9.734361 8.808971 4.626269 10.970962 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868489 0.000000 23 C 5.043308 8.835298 0.000000 24 C 7.775667 2.538228 9.791867 0.000000 25 C 2.087990 7.680932 5.595091 7.925378 0.000000 26 C 8.844699 3.029944 11.092072 1.398755 9.069889 27 C 7.889236 3.766726 9.742779 1.398227 7.678709 28 C 9.864779 4.410949 12.192866 2.419302 9.875395 29 C 9.015246 4.948614 10.974843 2.418631 8.610407 30 C 9.945678 5.212613 12.144154 2.795255 9.669861 31 C 11.167820 6.623555 13.418104 4.229659 10.739275 32 H 4.940911 4.218814 4.815519 5.690457 6.035509 33 H 3.203847 3.832665 6.120534 4.605629 3.871772 34 H 2.648081 4.578734 5.108106 5.994944 4.136968 35 H 6.393206 4.854220 5.749663 4.886783 6.519108 36 H 6.153589 5.777892 4.341759 6.391554 6.577656 37 H 7.003248 4.628224 5.943321 5.360815 7.591878 38 H 3.702625 5.675476 5.133693 5.598719 3.171079 39 H 4.708113 7.286803 3.369637 7.427934 4.306944 40 H 4.986897 8.486821 2.159289 9.959133 6.266776 41 H 5.781238 9.433179 2.138943 9.846517 5.544530 42 H 1.080659 6.923242 5.139264 8.155115 3.146953 43 H 7.607685 1.079181 9.805854 2.942459 8.489470 44 H 3.132015 8.509062 6.182848 8.500624 1.080530 45 H 9.029469 2.734907 11.337362 2.159061 9.482321 46 H 7.255409 4.024909 8.833430 2.140989 6.933447 47 H 10.735292 5.073702 13.185214 3.402323 10.807158 48 H 9.313738 5.888651 11.124706 3.401640 8.674816 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709582 4.866118 6.793967 6.099952 6.965710 34 H 7.037269 6.422651 8.245259 7.725886 8.553195 35 H 6.208873 4.685966 7.148639 5.868597 7.006719 36 H 7.673286 6.362456 8.730098 7.598719 8.701645 37 H 6.500627 5.568173 7.600432 6.816551 7.742318 38 H 6.934375 5.214800 7.774878 6.282928 7.495167 39 H 8.815332 7.018250 9.696784 8.090653 9.378234 40 H 11.126211 10.208076 12.358852 11.536322 12.551056 41 H 11.224214 9.494971 12.156478 10.573949 11.864476 42 H 9.154318 8.433582 10.255837 9.616206 10.469762 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644645 8.103582 10.338575 8.912547 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282749 3.277210 0.000000 34 H 9.915856 2.613038 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726587 0.000000 36 H 9.984719 2.502766 4.713978 4.540448 1.774279 37 H 9.057412 2.480725 4.851979 4.875153 1.772862 38 H 8.660194 4.038193 2.586020 3.467530 3.459953 39 H 10.528903 4.291892 4.529120 4.591822 3.529980 40 H 13.912167 4.480255 6.133128 4.639569 6.470638 41 H 13.013093 5.771304 6.598840 6.124997 5.566014 42 H 11.739063 4.899321 3.588776 2.548361 6.825080 43 H 6.630671 5.153878 4.677162 5.364090 5.908646 44 H 10.977120 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841828 5.931447 7.069515 6.667510 46 H 4.598915 5.560682 4.360196 5.905396 3.838083 47 H 2.670947 8.953420 7.691474 9.091739 8.164374 48 H 2.672875 8.037527 6.577160 8.241449 6.090505 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128708 4.680007 2.435971 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505569 6.271616 4.790544 2.501493 4.290932 42 H 6.420800 7.176781 4.530115 5.371937 4.624075 43 H 6.813190 5.588188 6.670868 8.347798 9.325434 44 H 7.261055 8.340702 3.696198 4.694893 7.081781 45 H 7.979214 6.701720 7.471953 9.321990 11.165787 46 H 5.535899 4.965262 4.288104 5.996061 9.448518 47 H 9.713293 8.508970 8.810409 10.755610 13.263516 48 H 7.846778 7.236292 6.354729 8.060402 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240426 0.000000 43 H 10.477866 7.589884 0.000000 44 H 5.812864 4.161989 9.319743 0.000000 45 H 11.661207 9.215387 2.264162 10.139464 0.000000 46 H 8.474610 7.866787 4.773334 7.333040 4.286455 47 H 13.207980 11.078406 4.708019 11.277676 2.455119 48 H 10.516635 10.006927 6.327839 8.855424 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992464325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3145 2900. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000001012 -0.000000664 2 9 0.000000122 -0.000000854 -0.000000217 3 9 0.000000000 0.000000202 -0.000000069 4 8 -0.000000073 0.000000441 0.000000140 5 7 -0.000000053 -0.000000410 0.000000936 6 7 0.000000125 -0.000000017 -0.000000454 7 7 -0.000000110 0.000000063 0.000001143 8 7 -0.000000234 -0.000000453 0.000001600 9 7 -0.000000098 0.000001034 0.000000034 10 6 0.000000008 0.000000001 0.000000009 11 6 0.000000059 -0.000000158 -0.000000495 12 6 -0.000000003 -0.000000463 0.000000426 13 6 0.000000029 0.000000047 -0.000000023 14 6 0.000000079 0.000000318 -0.000000916 15 6 0.000000076 -0.000000293 -0.000000503 16 6 0.000000024 -0.000000380 -0.000000082 17 6 -0.000000079 0.000000515 0.000000062 18 6 0.000000090 -0.000000297 -0.000000492 19 6 0.000000078 -0.000000336 -0.000000124 20 6 -0.000000074 0.000000586 0.000000069 21 6 -0.000000045 -0.000000616 0.000001185 22 6 0.000000158 -0.000000797 -0.000000629 23 6 -0.000000027 0.000000163 -0.000000077 24 6 0.000000016 -0.000000009 -0.000000359 25 6 -0.000000202 0.000000055 0.000001705 26 6 0.000000071 -0.000000250 -0.000000415 27 6 -0.000000024 0.000000469 -0.000000181 28 6 0.000000072 0.000000002 -0.000000278 29 6 -0.000000119 0.000000767 -0.000000104 30 6 -0.000000081 0.000000516 -0.000000148 31 6 -0.000000092 0.000000819 -0.000000034 32 1 0.000000138 -0.000000459 -0.000000689 33 1 -0.000000012 -0.000000460 0.000000450 34 1 0.000000074 -0.000000836 0.000000274 35 1 0.000000023 0.000000646 -0.000000794 36 1 0.000000063 0.000000454 -0.000000925 37 1 0.000000126 0.000000216 -0.000001296 38 1 -0.000000130 0.000000479 0.000000556 39 1 -0.000000122 0.000000845 0.000000171 40 1 0.000000096 -0.000000670 -0.000000232 41 1 -0.000000126 0.000000956 0.000000134 42 1 0.000000005 -0.000001051 0.000001075 43 1 0.000000201 -0.000001114 -0.000000638 44 1 -0.000000254 0.000000298 0.000001907 45 1 0.000000153 -0.000000629 -0.000000597 46 1 -0.000000044 0.000000677 -0.000000112 47 1 0.000000071 -0.000000164 -0.000000394 48 1 -0.000000143 0.000001161 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 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 119 197 DE= 5.00D-12 DEPred=-2.91D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00273 0.00327 0.00362 0.00512 0.00691 Eigenvalues --- 0.00996 0.01149 0.01238 0.01586 0.01825 Eigenvalues --- 0.01871 0.02006 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02508 0.02543 Eigenvalues --- 0.02793 0.02976 0.03339 0.03987 0.04978 Eigenvalues --- 0.05205 0.05331 0.05495 0.05611 0.05690 Eigenvalues --- 0.05863 0.06207 0.06614 0.06831 0.07839 Eigenvalues --- 0.08517 0.08597 0.09078 0.09463 0.12744 Eigenvalues --- 0.14249 0.15494 0.15842 0.15988 0.16003 Eigenvalues --- 0.16003 0.16005 0.16023 0.16029 0.16038 Eigenvalues --- 0.16075 0.16148 0.16244 0.17012 0.17809 Eigenvalues --- 0.18257 0.19916 0.21959 0.22051 0.22261 Eigenvalues --- 0.22929 0.23180 0.23436 0.24164 0.24260 Eigenvalues --- 0.24543 0.24908 0.24945 0.25129 0.25452 Eigenvalues --- 0.25759 0.26046 0.26528 0.27455 0.27920 Eigenvalues --- 0.28988 0.29436 0.29861 0.30964 0.32257 Eigenvalues --- 0.32835 0.33074 0.34499 0.34646 0.34722 Eigenvalues --- 0.34795 0.34971 0.35127 0.35276 0.35489 Eigenvalues --- 0.35547 0.35596 0.35637 0.35677 0.35732 Eigenvalues --- 0.35897 0.35944 0.36072 0.36125 0.36602 Eigenvalues --- 0.38403 0.41313 0.42918 0.43009 0.43127 Eigenvalues --- 0.43678 0.44721 0.45896 0.46542 0.46958 Eigenvalues --- 0.47379 0.47478 0.47977 0.48179 0.49079 Eigenvalues --- 0.49740 0.50089 0.51597 0.52442 0.53025 Eigenvalues --- 0.53984 0.55258 0.56770 0.59772 0.63853 Eigenvalues --- 0.66471 0.72653 1.31115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.07047849D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72885488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 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0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02257 -0.00000 0.00000 -0.00001 -0.00001 -3.02258 D90 0.11998 -0.00000 0.00000 -0.00001 -0.00001 0.11996 D91 0.12572 -0.00000 0.00000 -0.00001 -0.00001 0.12571 D92 -3.01491 -0.00000 0.00000 -0.00001 -0.00001 -3.01493 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00000 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-0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.316319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759745 2.566663 2 9 0 -3.543446 -1.055014 1.754648 3 9 0 -7.013407 -1.082252 -1.381408 4 8 0 -0.862330 0.244484 -1.287211 5 7 0 -2.099025 2.037831 0.691487 6 7 0 1.536901 -1.035412 0.247050 7 7 0 -1.809548 2.731374 -0.433513 8 7 0 -3.459854 3.749813 0.707987 9 7 0 8.612173 1.017430 -1.643659 10 6 0 -1.548991 -0.227374 -0.153784 11 6 0 -0.892898 -1.582425 0.254266 12 6 0 -1.400885 0.801086 0.990620 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803449 -2.536940 -0.940215 15 6 0 0.470511 -1.411107 0.874466 16 6 0 -3.957856 -0.859282 0.478596 17 6 0 -3.517293 -0.278522 -1.772414 18 6 0 2.641098 -0.992002 1.073310 19 6 0 -5.295856 -1.076202 0.211072 20 6 0 -4.853217 -0.484077 -2.093820 21 6 0 -3.086822 2.660104 1.352027 22 6 0 2.395867 -1.350549 2.367406 23 6 0 -5.720540 -0.879299 -1.091548 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652983 3.745242 -0.378279 26 6 0 5.119436 -0.637628 1.247373 27 6 0 3.985959 -0.089384 -0.805810 28 6 0 6.322551 -0.229851 0.699575 29 6 0 5.185192 0.320023 -1.363229 30 6 0 6.361200 0.252941 -0.611905 31 6 0 7.606800 0.676018 -1.183747 32 1 0 -1.543582 -2.021500 1.015018 33 1 0 -0.341148 1.025304 1.121046 34 1 0 -1.805789 0.414221 1.924124 35 1 0 -0.140025 -2.123279 -1.698990 36 1 0 -1.788611 -2.697626 -1.382199 37 1 0 -0.408847 -3.503375 -0.619123 38 1 0 -1.035537 1.201919 -1.363734 39 1 0 -2.814124 0.022696 -2.538476 40 1 0 -5.978577 -1.386716 0.991352 41 1 0 -5.223747 -0.343241 -3.101751 42 1 0 -3.491592 2.291179 2.283627 43 1 0 3.081603 -1.391261 3.199717 44 1 0 -2.680974 4.504531 -1.146550 45 1 0 5.108595 -1.019346 2.261954 46 1 0 3.068364 -0.041333 -1.378738 47 1 0 7.236035 -0.286056 1.280173 48 1 0 5.216745 0.693652 -2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098628 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704128 3.122242 4.781454 7 N 5.972409 4.704379 6.520920 2.794753 1.352932 8 N 7.172575 4.918216 6.351548 4.797424 2.187009 9 N 9.349651 12.790722 15.768202 9.512660 11.010172 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691030 2.935883 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304785 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222281 9.962091 4.401700 5.638656 19 C 6.514867 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970961 3.764665 6.074122 4.212975 1.341372 22 C 1.717605 5.978148 10.132129 5.149389 5.873150 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597607 11.121871 5.186148 6.576432 25 C 7.105463 5.327735 6.582118 4.035828 2.089622 26 C 4.709789 8.687754 12.422321 6.556200 7.718373 27 C 4.970125 8.011263 11.059076 4.883557 6.617702 28 C 6.082374 9.956504 13.524233 7.469594 8.721548 29 C 6.287467 9.370219 12.278946 6.048472 7.760963 30 C 6.764312 10.267099 13.463098 7.255033 8.744145 31 C 8.194885 11.660130 14.726882 8.480749 9.978682 32 H 2.772961 2.341069 6.045166 3.301370 4.109910 33 H 3.318803 3.870902 7.431225 2.584765 2.073611 34 H 3.408562 2.281847 6.347067 3.351357 2.059488 35 H 4.370560 4.965086 6.959021 2.509500 5.183329 36 H 4.781766 3.951890 5.468814 3.085941 5.178908 37 H 3.809008 4.631952 7.075531 3.833854 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460956 42 H 5.864605 3.388143 6.100468 4.883939 2.130337 43 H 2.453821 6.789150 11.090150 6.193771 6.699911 44 H 8.045487 6.330036 7.073704 4.634140 3.130760 45 H 4.441693 8.666975 12.657843 7.060155 7.985142 46 H 4.893056 7.386589 10.135365 3.942134 5.942278 47 H 6.784520 10.817284 14.517732 8.512136 9.637964 48 H 7.108816 9.843579 12.398714 6.192868 8.047533 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630819 12.598809 0.000000 10 C 3.215015 2.983342 4.495783 10.344976 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543474 2.433346 3.607524 10.356040 1.545744 13 C 4.661412 3.415422 4.392580 11.794262 1.534859 14 C 3.023479 5.387403 7.021134 10.088722 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282521 4.641593 12.885326 2.569405 17 C 5.495088 3.710596 4.731086 12.199181 2.548880 18 C 1.379797 5.995189 7.735625 6.861010 4.432523 19 C 6.832973 5.202641 5.187316 14.186493 3.859096 20 C 6.827683 4.728601 5.264732 13.556323 3.840253 21 C 6.021347 2.196512 1.319623 12.187658 3.601377 22 C 2.309339 6.495596 7.940834 7.767781 4.814544 23 C 7.381508 5.363378 5.456895 14.468209 4.325069 24 C 2.456619 6.692317 8.566941 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659583 4.129271 26 C 3.740780 7.885833 9.651155 4.826643 6.826381 27 C 2.828669 6.456251 8.512999 4.829998 5.574931 28 C 4.874029 8.728332 10.560931 3.505542 7.917665 29 C 4.211915 7.456901 9.528390 3.508449 6.863791 30 C 5.066707 8.540233 10.508251 2.591493 7.937991 31 C 6.466827 9.667210 11.640349 1.157089 9.257724 32 H 3.324383 4.975820 6.088877 10.928999 2.141264 33 H 2.921898 2.735603 4.161717 9.370465 2.157146 34 H 4.010933 3.305702 3.916771 11.028457 2.189815 35 H 2.789733 5.287380 7.162961 9.298822 2.822641 36 H 4.059118 5.511305 6.980788 11.047457 2.769218 37 H 3.259913 6.392848 7.979887 10.142294 3.499807 38 H 3.770638 1.950290 4.081802 9.653533 1.941776 39 H 5.273535 3.574490 4.984766 11.504367 2.711061 40 H 7.560411 6.030731 5.727844 15.020426 4.719814 41 H 7.576274 5.313144 5.863319 13.978917 4.712511 42 H 6.363929 3.225817 2.147385 12.788555 4.007216 43 H 3.351265 7.356619 8.685046 7.736102 5.834639 44 H 7.100955 2.100451 2.148387 11.829715 4.965672 45 H 4.100865 8.318302 9.928647 5.628261 7.126463 46 H 2.444741 5.689936 7.832295 5.650219 4.780700 47 H 5.840292 9.688352 11.446296 3.484483 8.901481 48 H 4.840821 7.570391 9.703639 3.489457 7.181961 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814056 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900758 2.535537 3.615901 6.121881 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517450 24 C 4.939408 5.530794 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166609 6.682096 8.333413 6.593444 4.727561 27 C 5.211159 5.747886 7.034558 5.380244 4.114445 28 C 7.354622 7.797372 9.430517 7.667559 5.972631 29 C 6.571056 7.010595 8.300525 6.648684 5.498391 30 C 7.532646 7.944716 9.420311 7.695676 6.299093 31 C 8.911415 9.267249 10.721583 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750591 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450194 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086877 2.874596 3.923980 6.397656 5.602759 43 H 4.950645 5.457032 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353408 6.877761 8.607187 6.892696 4.856998 46 H 4.553379 5.128130 6.179803 4.627234 3.701628 47 H 8.295337 8.709886 10.418298 8.638861 6.870419 48 H 7.031989 7.427465 8.542416 6.982344 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310795 6.798870 4.487938 4.987974 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249585 9.165303 25 C 4.861952 4.345265 7.250923 5.529777 5.066681 26 C 9.112485 9.156481 2.509589 10.475904 10.518601 27 C 8.083727 7.567621 2.480818 9.389353 8.941241 28 C 10.302028 10.145720 3.778048 11.659431 11.522391 29 C 9.400979 8.732636 3.759061 10.690193 10.097029 30 C 10.435955 9.960615 4.269542 11.761414 11.335891 31 C 11.783964 11.180480 5.703928 13.095584 12.546955 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600777 5.458343 5.742156 34 H 2.888383 4.132013 4.740902 4.163709 5.122268 35 H 4.573336 3.848955 4.086573 5.597079 5.005702 36 H 3.398190 2.998778 5.344249 4.179509 3.846819 37 H 4.559790 4.625169 4.298079 5.519353 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660730 4.801614 7.060739 4.346275 5.358928 43 H 7.565810 8.337008 2.207954 8.900173 9.581539 44 H 5.748219 4.895788 7.966436 6.310731 5.522877 45 H 9.241565 9.551486 2.739008 10.604808 10.885632 46 H 7.313446 6.601675 2.664370 8.576632 7.966104 47 H 11.237184 11.178211 4.653450 12.602206 12.552811 48 H 9.734363 8.808972 4.626269 10.970963 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043302 8.835299 0.000000 24 C 7.775670 2.538228 9.791867 0.000000 25 C 2.087989 7.680935 5.595091 7.925379 0.000000 26 C 8.844697 3.029944 11.092071 1.398755 9.069884 27 C 7.889245 3.766727 9.742779 1.398227 7.678717 28 C 9.864778 4.410949 12.192865 2.419302 9.875392 29 C 9.015255 4.948615 10.974843 2.418631 8.610415 30 C 9.945682 5.212614 12.144154 2.795255 9.669863 31 C 11.167825 6.623556 13.418104 4.229659 10.739277 32 H 4.940909 4.218814 4.815519 5.690457 6.035508 33 H 3.203849 3.832669 6.120534 4.605630 3.871772 34 H 2.648081 4.578736 5.108106 5.994945 4.136968 35 H 6.393205 4.854219 5.749663 4.886783 6.519109 36 H 6.153585 5.777890 4.341758 6.391554 6.577655 37 H 7.003246 4.628222 5.943320 5.360816 7.591878 38 H 3.702624 5.675477 5.133693 5.598718 3.171079 39 H 4.708110 7.286803 3.369636 7.427933 4.306944 40 H 4.986891 8.486822 2.159289 9.959134 6.266775 41 H 5.781233 9.433179 2.138943 9.846516 5.544531 42 H 1.080659 6.923249 5.139255 8.155120 3.146952 43 H 7.607693 1.079181 9.805855 2.942459 8.489476 44 H 3.132014 8.509065 6.182848 8.500624 1.080530 45 H 9.029463 2.734906 11.337362 2.159061 9.482312 46 H 7.255423 4.024910 8.833431 2.140989 6.933461 47 H 10.735288 5.073702 13.185213 3.402323 10.807151 48 H 9.313751 5.888652 11.124707 3.401640 8.674829 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709578 4.866124 6.793964 6.099958 6.965712 34 H 7.037266 6.422655 8.245257 7.725890 8.553196 35 H 6.208876 4.685963 7.148642 5.868594 7.006719 36 H 7.673289 6.362453 8.730100 7.598716 8.701645 37 H 6.500632 5.568169 7.600437 6.816548 7.742318 38 H 6.934371 5.214803 7.774875 6.282930 7.495167 39 H 8.815331 7.018250 9.696783 8.090653 9.378234 40 H 11.126211 10.208078 12.358852 11.536323 12.551056 41 H 11.224213 9.494971 12.156477 10.573948 11.864475 42 H 9.154318 8.433592 10.255838 9.616215 10.469767 43 H 2.921023 4.307782 4.254800 5.307924 5.290332 44 H 9.644639 8.103590 10.338570 8.912555 10.006137 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282751 3.277210 0.000000 34 H 9.915858 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231623 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540447 1.774279 37 H 9.057412 2.480725 4.851979 4.875152 1.772862 38 H 8.660194 4.038193 2.586020 3.467530 3.459954 39 H 10.528902 4.291892 4.529121 4.591823 3.529979 40 H 13.912168 4.480256 6.133129 4.639569 6.470638 41 H 13.013092 5.771304 6.598840 6.124998 5.566013 42 H 11.739069 4.899317 3.588778 2.548361 6.825077 43 H 6.630672 5.153877 4.677167 5.364094 5.908644 44 H 10.977122 6.968151 4.766739 5.188991 7.119655 45 H 4.581281 6.841829 5.931440 7.069509 6.667516 46 H 4.598915 5.560681 4.360208 5.905404 3.838075 47 H 2.670947 8.953421 7.691469 9.091735 8.164378 48 H 2.672875 8.037526 6.577169 8.241455 6.090500 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990796 6.172177 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790545 2.501493 4.290932 42 H 6.420795 7.176777 4.530114 5.371933 4.624066 43 H 6.813188 5.588184 6.670871 8.347799 9.325437 44 H 7.261055 8.340702 3.696198 4.694895 7.081780 45 H 7.979219 6.701729 7.471947 9.321988 11.165786 46 H 5.535893 4.965254 4.288112 5.996062 9.448520 47 H 9.713297 8.508977 8.810404 10.755609 13.263516 48 H 7.846774 7.236286 6.354734 8.060402 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240418 0.000000 43 H 10.477866 7.589893 0.000000 44 H 5.812865 4.161989 9.319748 0.000000 45 H 11.661207 9.215382 2.264160 10.139454 0.000000 46 H 8.474610 7.866801 4.773336 7.333054 4.286455 47 H 13.207978 11.078404 4.708018 11.277668 2.455118 48 H 10.516634 10.006940 6.327841 8.855436 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991757185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2461 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3396 3179. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000925 -0.000000642 2 9 0.000000122 -0.000000847 -0.000000234 3 9 -0.000000028 0.000000209 -0.000000076 4 8 -0.000000063 0.000000455 0.000000177 5 7 -0.000000140 -0.000000391 0.000001043 6 7 0.000000041 -0.000000081 -0.000000423 7 7 -0.000000146 -0.000000010 0.000001129 8 7 -0.000000009 -0.000000457 0.000001693 9 7 -0.000000174 0.000001029 0.000000076 10 6 -0.000000003 -0.000000019 0.000000016 11 6 0.000000067 -0.000000161 -0.000000569 12 6 -0.000000018 -0.000000431 0.000000378 13 6 -0.000000036 0.000000021 0.000000041 14 6 0.000000069 0.000000327 -0.000000909 15 6 0.000000165 -0.000000321 -0.000000584 16 6 0.000000071 -0.000000373 -0.000000140 17 6 -0.000000058 0.000000523 0.000000093 18 6 0.000000024 -0.000000315 -0.000000473 19 6 0.000000062 -0.000000326 -0.000000161 20 6 -0.000000082 0.000000583 0.000000048 21 6 -0.000000034 -0.000000676 0.000001151 22 6 0.000000168 -0.000000800 -0.000000560 23 6 -0.000000005 0.000000140 -0.000000000 24 6 0.000000068 -0.000000025 -0.000000358 25 6 -0.000000320 0.000000116 0.000001592 26 6 0.000000106 -0.000000281 -0.000000451 27 6 -0.000000045 0.000000537 -0.000000181 28 6 0.000000032 -0.000000009 -0.000000358 29 6 -0.000000085 0.000000797 -0.000000051 30 6 -0.000000076 0.000000521 -0.000000122 31 6 0.000000011 0.000000826 -0.000000091 32 1 0.000000132 -0.000000477 -0.000000667 33 1 0.000000020 -0.000000455 0.000000450 34 1 0.000000061 -0.000000835 0.000000277 35 1 0.000000018 0.000000651 -0.000000774 36 1 0.000000057 0.000000446 -0.000000933 37 1 0.000000134 0.000000216 -0.000001308 38 1 -0.000000119 0.000000473 0.000000543 39 1 -0.000000108 0.000000855 0.000000163 40 1 0.000000112 -0.000000665 -0.000000241 41 1 -0.000000127 0.000000959 0.000000131 42 1 0.000000009 -0.000001038 0.000001071 43 1 0.000000200 -0.000001087 -0.000000641 44 1 -0.000000261 0.000000312 0.000001896 45 1 0.000000145 -0.000000690 -0.000000592 46 1 -0.000000081 0.000000701 -0.000000104 47 1 0.000000075 -0.000000199 -0.000000411 48 1 -0.000000143 0.000001197 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000045 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 119 198 DE= 3.05D-11 DEPred=-1.32D-12 R=-2.31D+01 Trust test=-2.31D+01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00327 0.00365 0.00515 0.00692 Eigenvalues --- 0.00991 0.01156 0.01240 0.01587 0.01830 Eigenvalues --- 0.01872 0.02002 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02514 0.02543 Eigenvalues --- 0.02799 0.02977 0.03365 0.03986 0.04977 Eigenvalues --- 0.05190 0.05329 0.05495 0.05612 0.05690 Eigenvalues --- 0.05862 0.06211 0.06599 0.06836 0.07861 Eigenvalues --- 0.08530 0.08724 0.09208 0.09463 0.12741 Eigenvalues --- 0.14256 0.15494 0.15927 0.15988 0.16003 Eigenvalues --- 0.16004 0.16006 0.16024 0.16029 0.16038 Eigenvalues --- 0.16097 0.16175 0.16244 0.17038 0.17829 Eigenvalues --- 0.18288 0.19950 0.21953 0.22036 0.22259 Eigenvalues --- 0.22936 0.23185 0.23452 0.24178 0.24255 Eigenvalues --- 0.24553 0.24906 0.24956 0.25145 0.25465 Eigenvalues --- 0.25759 0.26046 0.26523 0.27447 0.27996 Eigenvalues --- 0.28995 0.29437 0.29869 0.31069 0.32277 Eigenvalues --- 0.32862 0.33085 0.34505 0.34647 0.34723 Eigenvalues --- 0.34795 0.34971 0.35128 0.35279 0.35489 Eigenvalues --- 0.35547 0.35599 0.35639 0.35679 0.35732 Eigenvalues --- 0.35898 0.35944 0.36095 0.36127 0.36629 Eigenvalues --- 0.38411 0.41341 0.42964 0.43027 0.43127 Eigenvalues --- 0.43679 0.44723 0.45896 0.46543 0.46964 Eigenvalues --- 0.47379 0.47554 0.47978 0.48181 0.49188 Eigenvalues --- 0.49740 0.50092 0.51611 0.52447 0.53059 Eigenvalues --- 0.53996 0.55324 0.56770 0.59782 0.63886 Eigenvalues --- 0.66480 0.72988 1.31219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.26999878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86631749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87617 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 0.00001 0.00001 3.12450 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 0.00000 -0.00001 -0.00001 3.13123 D5 -2.79978 -0.00000 0.00000 -0.00001 -0.00001 -2.79979 D6 -0.71853 -0.00000 0.00000 -0.00001 -0.00001 -0.71854 D7 1.40387 0.00000 0.00000 -0.00001 -0.00001 1.40386 D8 3.11045 0.00000 0.00000 0.00001 0.00001 3.11046 D9 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99011 0.00000 0.00000 0.00002 0.00002 -0.99009 D11 1.09651 0.00000 0.00000 0.00002 0.00002 1.09653 D12 -3.12425 0.00000 0.00000 0.00002 0.00002 -3.12423 D13 2.11075 0.00000 0.00000 0.00004 0.00004 2.11079 D14 -2.08582 0.00000 0.00000 0.00004 0.00004 -2.08579 D15 -0.02340 0.00000 0.00000 0.00004 0.00004 -0.02336 D16 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D18 -3.11066 -0.00000 0.00000 -0.00002 -0.00002 -3.11068 D19 0.03582 0.00000 0.00000 -0.00002 -0.00002 0.03581 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00602 D21 -3.12294 0.00000 0.00000 -0.00001 -0.00001 -3.12295 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00340 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89722 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26637 D32 -2.96776 0.00000 0.00000 0.00000 0.00000 -2.96775 D33 -2.96654 0.00000 0.00000 0.00001 0.00001 -2.96653 D34 -0.80295 0.00000 0.00000 0.00001 0.00001 -0.80294 D35 1.24612 0.00000 0.00000 0.00001 0.00001 1.24612 D36 1.19603 0.00000 0.00000 0.00001 0.00001 1.19604 D37 -2.92356 0.00000 0.00000 0.00001 0.00001 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 0.00000 0.00000 -0.00000 -0.00000 1.14112 D44 -0.96059 0.00000 0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 -0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 -0.00000 -0.00000 -3.03278 D47 1.14869 0.00000 0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 -0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 0.00000 0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 0.00000 0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 -0.00000 0.00000 -0.00000 -0.00000 2.17368 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 0.00000 0.00000 -0.00002 -0.00002 1.94781 D64 -1.22013 0.00000 0.00000 -0.00001 -0.00001 -1.22015 D65 -2.15826 0.00000 0.00000 -0.00002 -0.00002 -2.15828 D66 0.95696 0.00000 0.00000 -0.00001 -0.00001 0.95695 D67 -0.09072 0.00000 0.00000 -0.00002 -0.00002 -0.09075 D68 3.02450 0.00000 0.00000 -0.00001 -0.00001 3.02448 D69 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 -0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00001 0.00001 -3.13286 D87 3.13773 -0.00000 0.00000 -0.00001 -0.00001 3.13772 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02258 0.00000 0.00000 0.00008 0.00008 -3.02250 D90 0.11996 0.00000 0.00000 0.00009 0.00009 0.12005 D91 0.12571 0.00000 0.00000 0.00009 0.00009 0.12580 D92 -3.01493 0.00000 0.00000 0.00010 0.00010 -3.01483 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D102 0.01527 0.00000 0.00000 0.00001 0.00001 0.01528 D103 0.00576 -0.00000 0.00000 0.00001 0.00001 0.00576 D104 -3.12727 0.00000 0.00000 0.00001 0.00001 -3.12726 D105 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13583 D106 -0.00428 0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00001 -0.00001 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13031 D112 -0.00724 -0.00000 0.00000 -0.00001 -0.00001 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.466872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739648 -1.759706 2.566676 2 9 0 -3.543441 -1.055013 1.754651 3 9 0 -7.013413 -1.082262 -1.381393 4 8 0 -0.862332 0.244466 -1.287221 5 7 0 -2.099021 2.037830 0.691465 6 7 0 1.536900 -1.035425 0.247050 7 7 0 -1.809562 2.731353 -0.433552 8 7 0 -3.459817 3.749837 0.707982 9 7 0 8.612168 1.017453 -1.643640 10 6 0 -1.548993 -0.227384 -0.153791 11 6 0 -0.892899 -1.582433 0.254266 12 6 0 -1.400882 0.801085 0.990605 13 6 0 -3.031321 -0.457737 -0.478492 14 6 0 -0.803447 -2.536951 -0.940212 15 6 0 0.470508 -1.411108 0.874469 16 6 0 -3.957855 -0.859287 0.478599 17 6 0 -3.517299 -0.278538 -1.772414 18 6 0 2.641094 -0.991997 1.073314 19 6 0 -5.295856 -1.076207 0.211081 20 6 0 -4.853225 -0.484093 -2.093815 21 6 0 -3.086788 2.660128 1.352024 22 6 0 2.395857 -1.350515 2.367418 23 6 0 -5.720545 -0.879309 -1.091538 24 6 0 3.935179 -0.570505 0.506056 25 6 0 -2.652978 3.745237 -0.378309 26 6 0 5.119444 -0.637706 1.247349 27 6 0 3.985944 -0.089309 -0.805779 28 6 0 6.322559 -0.229923 0.699556 29 6 0 5.185177 0.320103 -1.363195 30 6 0 6.361196 0.252949 -0.611894 31 6 0 7.606796 0.676033 -1.183733 32 1 0 -1.543584 -2.021506 1.015019 33 1 0 -0.341145 1.025302 1.121026 34 1 0 -1.805785 0.414228 1.924113 35 1 0 -0.140024 -2.123291 -1.698987 36 1 0 -1.788608 -2.697642 -1.382196 37 1 0 -0.408842 -3.503384 -0.619117 38 1 0 -1.035546 1.201899 -1.363755 39 1 0 -2.814133 0.022676 -2.538481 40 1 0 -5.978575 -1.386717 0.991365 41 1 0 -5.223757 -0.343261 -3.101745 42 1 0 -3.491539 2.291223 2.283641 43 1 0 3.081588 -1.391197 3.199734 44 1 0 -2.680978 4.504517 -1.146589 45 1 0 5.108612 -1.019494 2.261905 46 1 0 3.068340 -0.041204 -1.378689 47 1 0 7.236053 -0.286187 1.280133 48 1 0 5.216722 0.693792 -2.380179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415974 0.000000 3 F 8.726749 4.677203 0.000000 4 O 4.629856 4.257931 6.293240 0.000000 5 N 5.098602 3.575247 6.179237 2.942916 0.000000 6 N 2.557510 5.299350 8.704130 3.122247 4.781457 7 N 5.972391 4.704374 6.520900 2.794746 1.352932 8 N 7.172539 4.918241 6.351591 4.797435 2.187008 9 N 9.349649 12.790712 15.768208 9.512660 11.010152 10 C 3.871282 2.881829 5.665485 1.406702 2.479553 11 C 2.836173 3.091067 6.355017 2.390539 3.840856 12 C 3.691006 2.935885 6.377607 2.405899 1.451351 13 C 5.018803 2.367685 4.130656 2.419018 2.909611 14 C 3.909414 4.118979 6.393312 2.803599 5.026879 15 C 1.748577 4.124719 7.823435 3.031549 4.304781 16 C 5.218942 1.355860 3.584093 3.730771 3.448748 17 C 6.256450 3.611618 3.608557 2.749144 3.667121 18 C 2.536730 6.222271 9.962090 4.401700 5.638648 19 C 6.514854 2.335384 2.342223 4.862635 4.488625 20 C 7.391048 4.105140 2.351971 4.136256 4.658704 21 C 5.970924 3.764694 6.074162 4.212986 1.341372 22 C 1.717605 5.978132 10.132123 5.149383 5.873127 23 C 7.476077 3.587680 1.340416 4.990330 4.980386 24 C 3.983939 7.597598 11.121872 5.186149 6.576424 25 C 7.105438 5.327743 6.582121 4.035831 2.089623 26 C 4.709790 8.687754 12.422325 6.556213 7.718402 27 C 4.970122 8.011243 11.059075 4.883541 6.617647 28 C 6.082374 9.956503 13.524237 7.469605 8.721570 29 C 6.287464 9.370201 12.278948 6.048459 7.760912 30 C 6.764310 10.267090 13.463101 7.255033 8.744131 31 C 8.194883 11.660120 14.726887 8.480749 9.978664 32 H 2.772963 2.341066 6.045164 3.301370 4.109916 33 H 3.318778 3.870903 7.431224 2.584762 2.073612 34 H 3.408535 2.281849 6.347066 3.351356 2.059488 35 H 4.370571 4.965086 6.959030 2.509492 5.183325 36 H 4.781777 3.951895 5.468824 3.085937 5.178911 37 H 3.809031 4.631955 7.075540 3.833849 5.939646 38 H 5.231702 4.594306 6.399422 0.975981 2.460425 39 H 6.470616 4.486010 4.493740 2.329027 3.873601 40 H 6.910517 2.573424 2.606447 5.833408 5.183474 41 H 8.348624 5.187932 2.590097 4.760247 5.460954 42 H 5.864562 3.388189 6.100530 4.883953 2.130338 43 H 2.453823 6.789131 11.090141 6.193761 6.699877 44 H 8.045465 6.330040 7.073700 4.634143 3.130760 45 H 4.441694 8.666982 12.657846 7.060174 7.985204 46 H 4.893052 7.386560 10.135361 3.942100 5.942183 47 H 6.784521 10.817289 14.517739 8.512152 9.638007 48 H 7.108812 9.843555 12.398715 6.192846 8.047454 6 7 8 9 10 6 N 0.000000 7 N 5.084353 0.000000 8 N 6.933857 2.250278 0.000000 9 N 7.605816 10.630815 12.598765 0.000000 10 C 3.215018 2.983335 4.495796 10.344973 0.000000 11 C 2.490622 4.463419 5.935320 10.035326 1.559848 12 C 3.543475 2.433346 3.607523 10.356024 1.545744 13 C 4.661415 3.415408 4.392607 11.794261 1.534859 14 C 3.023475 5.387393 7.021150 10.088727 2.551156 15 C 1.293053 4.906080 6.489262 8.861457 2.556737 16 C 5.502452 4.282509 4.641625 12.885322 2.569404 17 C 5.495093 3.710575 4.731117 12.199186 2.548880 18 C 1.379797 5.995191 7.735604 6.861010 4.432521 19 C 6.832973 5.202626 5.187355 14.186492 3.859096 20 C 6.827687 4.728578 5.264771 13.556331 3.840253 21 C 6.021344 2.196511 1.319623 12.187615 3.601391 22 C 2.309339 6.495585 7.940795 7.767778 4.814536 23 C 7.381511 5.363359 5.456936 14.468213 4.325069 24 C 2.456619 6.692322 8.566918 5.386746 5.534372 25 C 6.387557 1.319986 1.353158 11.659562 4.129274 26 C 3.740775 7.885880 9.651174 4.826644 6.826391 27 C 2.828674 6.456204 8.512923 4.829998 5.574915 28 C 4.874026 8.728372 10.560940 3.505542 7.917673 29 C 4.211919 7.456858 9.528314 3.508449 6.863777 30 C 5.066708 8.540233 10.508216 2.591494 7.937989 31 C 6.466828 9.667208 11.640308 1.157089 9.257722 32 H 3.324382 4.975818 6.088893 10.929000 2.141266 33 H 2.921897 2.735612 4.161708 9.370446 2.157145 34 H 4.010933 3.305702 3.916769 11.028440 2.189815 35 H 2.789728 5.287367 7.162971 9.298828 2.822638 36 H 4.059115 5.511293 6.980814 11.047463 2.769218 37 H 3.259905 6.392840 7.979903 10.142299 3.499808 38 H 3.770649 1.950284 4.081809 9.653535 1.941776 39 H 5.273543 3.574468 4.984792 11.504376 2.711062 40 H 7.560409 6.030718 5.727881 15.020421 4.719813 41 H 7.576280 5.313120 5.863357 13.978929 4.712511 42 H 6.363922 3.225817 2.147385 12.788501 4.007236 43 H 3.351265 7.356598 8.684990 7.736096 5.834627 44 H 7.100964 2.100452 2.148387 11.829701 4.965674 45 H 4.100856 8.318381 9.928704 5.628262 7.126480 46 H 2.444752 5.689840 7.832178 5.650220 4.780669 47 H 5.840287 9.688416 11.446330 3.484483 8.901495 48 H 4.840828 7.570315 9.703528 3.489456 7.181940 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899894 3.873271 2.486675 0.000000 16 C 3.157090 3.091455 1.391305 3.844200 4.480136 17 C 3.563011 3.644047 1.393744 3.627393 4.918466 18 C 3.675399 4.422619 5.905068 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862200 5.814052 20 C 4.733288 4.804581 2.435015 4.684626 6.165403 21 C 4.900770 2.535536 3.615930 6.121898 5.427466 22 C 3.916008 4.576049 6.192780 4.752220 2.437117 23 C 5.060804 5.081193 2.790246 5.191197 6.517448 24 C 4.939407 5.530786 7.036631 5.330402 3.584172 25 C 5.646423 3.479899 4.221157 6.572852 6.157395 26 C 6.166604 6.682118 8.333420 6.593421 4.727558 27 C 5.211163 5.747842 7.034548 5.380269 4.114447 28 C 7.354618 7.797387 9.430524 7.667541 5.972629 29 C 6.571060 7.010556 8.300517 6.648706 5.498393 30 C 7.532647 7.944704 9.420311 7.695678 6.299093 31 C 8.911416 9.267236 10.721583 9.006374 7.714854 32 H 1.093124 2.826301 2.624750 2.153234 2.109243 33 H 2.802853 1.091021 3.463367 4.141506 2.579857 34 H 2.758333 1.088596 2.834567 4.233025 3.100825 35 H 2.162070 4.168410 3.552926 1.089488 2.739092 36 H 2.173475 4.245186 2.716283 1.091656 3.442574 37 H 2.164986 4.701468 4.021585 1.092158 2.716924 38 H 3.223483 2.416016 2.742481 3.769916 3.755749 39 H 3.750593 3.880417 2.126387 3.626157 4.949023 40 H 5.142540 5.073632 3.421956 5.642338 6.450188 41 H 5.617356 5.715875 3.420722 5.387360 7.026751 42 H 5.086895 2.874596 3.924023 6.397682 5.602753 43 H 4.950647 5.457005 7.195023 5.791840 3.496426 44 H 6.496966 4.463367 5.019268 7.290404 7.000797 45 H 6.353397 6.877807 8.607198 6.892653 4.856990 46 H 4.553388 5.128055 6.179783 4.627283 3.701633 47 H 8.295331 8.709916 10.418309 8.638833 6.870415 48 H 7.031996 7.427407 8.542403 6.982381 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627022 6.821510 0.000000 19 C 1.381618 2.780970 7.984091 0.000000 20 C 2.749504 1.389334 8.151901 2.420551 0.000000 21 C 3.729332 4.310826 6.798848 4.487977 4.988009 22 C 6.646698 7.297449 1.365057 7.992965 8.555844 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798468 1.474481 9.249582 9.165306 25 C 4.861958 4.345267 7.250917 5.529784 5.066683 26 C 9.112488 9.156490 2.509588 10.475907 10.518607 27 C 8.083714 7.567618 2.480818 9.389344 8.941241 28 C 10.302031 10.145729 3.778047 11.659433 11.522399 29 C 9.400968 8.732635 3.759061 10.690186 10.097031 30 C 10.435951 9.960620 4.269541 11.761412 11.335897 31 C 11.783960 11.180485 5.703928 13.095583 12.546962 32 H 2.732619 3.834485 4.309851 3.952146 4.793977 33 H 4.128557 4.489983 3.600766 5.458343 5.742155 34 H 2.888383 4.132012 4.740892 4.163710 5.122267 35 H 4.573338 3.848960 4.086574 5.597084 5.005709 36 H 3.398196 2.998784 5.344251 4.179518 3.846826 37 H 4.559794 4.625174 4.298080 5.519360 5.571660 38 H 4.022767 2.918527 4.926476 5.081350 4.236771 39 H 3.344956 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832448 2.164096 8.927926 3.393703 1.083075 42 H 3.660784 4.801658 7.060709 4.346338 5.358982 43 H 7.565796 8.337001 2.207953 8.900160 9.581532 44 H 5.748221 4.895784 7.966435 6.310732 5.522873 45 H 9.241573 9.551496 2.739005 10.604813 10.885639 46 H 7.313425 6.601665 2.664370 8.576618 7.966099 47 H 11.237191 11.178223 4.653449 12.602212 12.552821 48 H 9.734348 8.808968 4.626269 10.970953 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868455 0.000000 23 C 5.043341 8.835292 0.000000 24 C 7.775647 2.538227 9.791868 0.000000 25 C 2.087990 7.680913 5.595095 7.925373 0.000000 26 C 8.844711 3.029947 11.092075 1.398755 9.069923 27 C 7.889174 3.766722 9.742776 1.398227 7.678656 28 C 9.864783 4.410950 12.192870 2.419302 9.875422 29 C 9.015184 4.948610 10.974842 2.418631 8.610355 30 C 9.945647 5.212611 12.144156 2.795255 9.669849 31 C 11.167786 6.623553 13.418108 4.229659 10.739259 32 H 4.940926 4.218815 4.815517 5.690456 6.035515 33 H 3.203838 3.832646 6.120533 4.605620 3.871773 34 H 2.648079 4.578715 5.108105 5.994935 4.136967 35 H 6.393214 4.854227 5.749670 4.886782 6.519106 36 H 6.153611 5.777898 4.341767 6.391553 6.577660 37 H 7.003262 4.628237 5.943328 5.360813 7.591880 38 H 3.702632 5.675473 5.133687 5.598725 3.171081 39 H 4.708134 7.286802 3.369637 7.427939 4.306945 40 H 4.986929 8.486810 2.159289 9.959129 6.266781 41 H 5.781267 9.433177 2.138943 9.846522 5.544532 42 H 1.080659 6.923201 5.139317 8.155087 3.146953 43 H 7.607637 1.079181 9.805845 2.942457 8.489440 44 H 3.132015 8.509047 6.182846 8.500624 1.080530 45 H 9.029512 2.734913 11.337366 2.159060 9.482387 46 H 7.255315 4.024903 8.833423 2.140990 6.933352 47 H 10.735315 5.073704 13.185220 3.402322 10.807207 48 H 9.313651 5.888646 11.124704 3.401640 8.674732 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720104 2.452916 2.454208 1.434405 32 H 6.809172 6.133870 8.073753 7.511008 8.384840 33 H 5.709604 4.866069 6.793981 6.099909 6.965696 34 H 7.037284 6.422615 8.245268 7.725852 8.553182 35 H 6.208854 4.685991 7.148624 5.868619 7.006722 36 H 7.673268 6.362477 8.730084 7.598738 8.701647 37 H 6.500597 5.568204 7.600408 6.816579 7.742319 38 H 6.934401 5.214779 7.774900 6.282910 7.495171 39 H 8.815342 7.018250 9.696795 8.090656 9.378242 40 H 11.126211 10.208067 12.358852 11.536314 12.551052 41 H 11.224221 9.494975 12.156487 10.573955 11.864484 42 H 9.154319 8.433517 10.255829 9.616139 10.469722 43 H 2.921029 4.307773 4.254802 5.307914 5.290327 44 H 9.644686 8.103532 10.338610 8.912498 10.006130 45 H 1.084067 3.396514 2.130264 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282733 3.277214 0.000000 34 H 9.915842 2.613045 1.778631 0.000000 35 H 8.253177 3.057150 4.231614 4.726586 0.000000 36 H 9.984723 2.502766 4.713977 4.540453 1.774279 37 H 9.057416 2.480727 4.851977 4.875157 1.772862 38 H 8.660197 4.038194 2.586023 3.467531 3.459946 39 H 10.528912 4.291892 4.529119 4.591821 3.529984 40 H 13.912164 4.480253 6.133128 4.639569 6.470642 41 H 13.013103 5.771303 6.598838 6.124996 5.566021 42 H 11.739019 4.899343 3.588762 2.548360 6.825094 43 H 6.630666 5.153881 4.677135 5.364064 5.908655 44 H 10.977111 6.968155 4.766743 5.188992 7.119650 45 H 4.581283 6.841817 5.931496 7.069551 6.667474 46 H 4.598916 5.560690 4.360114 5.905337 3.838134 47 H 2.670946 8.953414 7.691504 9.091761 8.164350 48 H 2.672874 8.037533 6.577098 8.241400 6.090542 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971632 4.804887 0.000000 39 H 3.128710 4.680009 2.435964 0.000000 40 H 4.990805 6.172185 6.056489 4.945695 0.000000 41 H 4.505575 6.271621 4.790537 2.501493 4.290932 42 H 6.420834 7.176803 4.530124 5.371968 4.624128 43 H 6.813200 5.588207 6.670860 8.347795 9.325421 44 H 7.261055 8.340702 3.696199 4.694889 7.081781 45 H 7.979179 6.701663 7.471992 9.322001 11.165789 46 H 5.535938 4.965323 4.288054 5.996055 9.448504 47 H 9.713270 8.508932 8.810442 10.755623 13.263519 48 H 7.846811 7.236339 6.354694 8.060402 11.875626 41 42 43 44 45 41 H 0.000000 42 H 6.240470 0.000000 43 H 10.477861 7.589826 0.000000 44 H 5.812858 4.161989 9.319718 0.000000 45 H 11.661213 9.215418 2.264180 10.139538 0.000000 46 H 8.474611 7.866695 4.773323 7.332946 4.286454 47 H 13.207989 11.078416 4.708024 11.277735 2.455121 48 H 10.516641 10.006838 6.327828 8.855338 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2996735984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3426 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2928 1153. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000001297 -0.000000660 2 9 0.000000075 -0.000000858 -0.000000270 3 9 0.000000072 0.000000171 -0.000000055 4 8 -0.000000073 0.000000311 -0.000000103 5 7 0.000000146 -0.000000616 0.000000639 6 7 0.000000412 0.000000072 -0.000000817 7 7 0.000000008 0.000000174 0.000000965 8 7 -0.000001034 -0.000000349 0.000001281 9 7 0.000000255 0.000001079 -0.000000154 10 6 0.000000065 0.000000069 -0.000000022 11 6 -0.000000027 -0.000000291 -0.000000168 12 6 -0.000000044 -0.000000594 0.000000607 13 6 0.000000215 0.000000117 -0.000000213 14 6 0.000000164 0.000000266 -0.000000937 15 6 -0.000000100 -0.000000110 -0.000000214 16 6 -0.000000237 -0.000000441 0.000000225 17 6 -0.000000190 0.000000472 -0.000000074 18 6 0.000000054 -0.000000333 -0.000000609 19 6 0.000000334 -0.000000367 0.000000134 20 6 -0.000000024 0.000000619 0.000000129 21 6 0.000000053 -0.000000327 0.000001424 22 6 0.000000096 -0.000000727 -0.000000627 23 6 -0.000000100 0.000000275 -0.000000383 24 6 -0.000000129 0.000000051 -0.000000340 25 6 0.000000110 -0.000000037 0.000002257 26 6 0.000000048 -0.000000305 -0.000000123 27 6 0.000000002 0.000000364 -0.000000351 28 6 0.000000297 -0.000000163 0.000000169 29 6 -0.000000359 0.000000834 -0.000000379 30 6 0.000000028 0.000000569 -0.000000373 31 6 -0.000000614 0.000000762 0.000000243 32 1 0.000000200 -0.000000345 -0.000000820 33 1 -0.000000056 -0.000000458 0.000000478 34 1 0.000000104 -0.000000837 0.000000271 35 1 0.000000024 0.000000617 -0.000000860 36 1 0.000000114 0.000000506 -0.000000868 37 1 0.000000056 0.000000299 -0.000001248 38 1 -0.000000201 0.000000542 0.000000592 39 1 -0.000000138 0.000000825 0.000000178 40 1 0.000000037 -0.000000688 -0.000000203 41 1 -0.000000135 0.000000950 0.000000111 42 1 0.000000063 -0.000001037 0.000001040 43 1 0.000000167 -0.000001186 -0.000000612 44 1 -0.000000218 0.000000210 0.000001909 45 1 0.000000218 -0.000000486 -0.000000750 46 1 0.000000103 0.000000725 -0.000000078 47 1 0.000000081 -0.000000181 -0.000000357 48 1 -0.000000196 0.000001156 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002257 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000120 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 119 199 DE= 3.68D-11 DEPred=-4.47D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00262 0.00327 0.00364 0.00514 0.00694 Eigenvalues --- 0.00996 0.01157 0.01240 0.01587 0.01830 Eigenvalues --- 0.01873 0.02005 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02387 0.02513 0.02543 Eigenvalues --- 0.02803 0.02977 0.03362 0.03987 0.04979 Eigenvalues --- 0.05201 0.05332 0.05495 0.05611 0.05690 Eigenvalues --- 0.05863 0.06211 0.06612 0.06846 0.07877 Eigenvalues --- 0.08530 0.08736 0.09200 0.09464 0.12747 Eigenvalues --- 0.14254 0.15494 0.15925 0.15988 0.16003 Eigenvalues --- 0.16004 0.16006 0.16023 0.16029 0.16039 Eigenvalues --- 0.16096 0.16172 0.16246 0.17047 0.17853 Eigenvalues --- 0.18281 0.19944 0.21953 0.22038 0.22260 Eigenvalues --- 0.22939 0.23185 0.23450 0.24176 0.24263 Eigenvalues --- 0.24556 0.24905 0.24952 0.25140 0.25459 Eigenvalues --- 0.25759 0.26047 0.26527 0.27453 0.27986 Eigenvalues --- 0.28997 0.29439 0.29872 0.31044 0.32269 Eigenvalues --- 0.32848 0.33087 0.34501 0.34645 0.34722 Eigenvalues --- 0.34795 0.34972 0.35128 0.35275 0.35489 Eigenvalues --- 0.35547 0.35597 0.35639 0.35681 0.35733 Eigenvalues --- 0.35899 0.35945 0.36088 0.36125 0.36615 Eigenvalues --- 0.38424 0.41361 0.42955 0.43036 0.43126 Eigenvalues --- 0.43679 0.44723 0.45897 0.46543 0.46964 Eigenvalues --- 0.47379 0.47550 0.47977 0.48181 0.49198 Eigenvalues --- 0.49742 0.50093 0.51624 0.52448 0.53084 Eigenvalues --- 0.54008 0.55351 0.56775 0.59767 0.63884 Eigenvalues --- 0.66490 0.73390 1.31278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.51924634D-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: 0.42607 0.57393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 -0.00000 0.00000 -0.00000 1.89310 A23 1.87617 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A25 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 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D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.835334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759732 2.566668 2 9 0 -3.543444 -1.055010 1.754650 3 9 0 -7.013409 -1.082257 -1.381401 4 8 0 -0.862331 0.244476 -1.287216 5 7 0 -2.099022 2.037832 0.691477 6 7 0 1.536900 -1.035416 0.247051 7 7 0 -1.809552 2.731366 -0.433531 8 7 0 -3.459841 3.749822 0.707981 9 7 0 8.612170 1.017441 -1.643650 10 6 0 -1.548992 -0.227378 -0.153787 11 6 0 -0.892899 -1.582427 0.254267 12 6 0 -1.400883 0.801087 0.990613 13 6 0 -3.031320 -0.457730 -0.478490 14 6 0 -0.803449 -2.536945 -0.940212 15 6 0 0.470510 -1.411107 0.874468 16 6 0 -3.957855 -0.859283 0.478598 17 6 0 -3.517295 -0.278530 -1.772414 18 6 0 2.641096 -0.992001 1.073312 19 6 0 -5.295856 -1.076203 0.211076 20 6 0 -4.853220 -0.484085 -2.093818 21 6 0 -3.086809 2.660114 1.352023 22 6 0 2.395864 -1.350537 2.367411 23 6 0 -5.720542 -0.879303 -1.091543 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652981 3.745240 -0.378294 26 6 0 5.119440 -0.637666 1.247361 27 6 0 3.985952 -0.089347 -0.805794 28 6 0 6.322555 -0.229886 0.699566 29 6 0 5.185184 0.320063 -1.363212 30 6 0 6.361198 0.252945 -0.611900 31 6 0 7.606798 0.676026 -1.183740 32 1 0 -1.543583 -2.021501 1.015020 33 1 0 -0.341146 1.025304 1.121036 34 1 0 -1.805785 0.414226 1.924119 35 1 0 -0.140025 -2.123286 -1.698987 36 1 0 -1.788611 -2.697633 -1.382196 37 1 0 -0.408846 -3.503379 -0.619118 38 1 0 -1.035541 1.201910 -1.363744 39 1 0 -2.814127 0.022686 -2.538478 40 1 0 -5.978576 -1.386714 0.991359 41 1 0 -5.223751 -0.343252 -3.101748 42 1 0 -3.491571 2.291197 2.283630 43 1 0 3.081598 -1.391239 3.199723 44 1 0 -2.680976 4.504524 -1.146570 45 1 0 5.108604 -1.019418 2.261930 46 1 0 3.068352 -0.041269 -1.378714 47 1 0 7.236044 -0.286120 1.280153 48 1 0 5.216733 0.693722 -2.380208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415988 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629863 4.257931 6.293239 0.000000 5 N 5.098620 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122244 4.781454 7 N 5.972404 4.704376 6.520913 2.794750 1.352932 8 N 7.172564 4.918223 6.351563 4.797428 2.187009 9 N 9.349650 12.790718 15.768204 9.512660 11.010162 10 C 3.871291 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691023 2.935884 6.377608 2.405900 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118979 6.393307 2.803602 5.026878 15 C 1.748577 4.124724 7.823435 3.031550 4.304783 16 C 5.218952 1.355860 3.584093 3.730771 3.448746 17 C 6.256454 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222277 9.962090 4.401700 5.638653 19 C 6.514862 2.335384 2.342224 4.862635 4.488623 20 C 7.391053 4.105140 2.351971 4.136255 4.658705 21 C 5.970949 3.764674 6.074137 4.212979 1.341372 22 C 1.717605 5.978142 10.132126 5.149388 5.873142 23 C 7.476083 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597603 11.121871 5.186148 6.576428 25 C 7.105456 5.327736 6.582119 4.035829 2.089622 26 C 4.709789 8.687755 12.422322 6.556206 7.718387 27 C 4.970123 8.011253 11.059075 4.883549 6.617675 28 C 6.082374 9.956504 13.524234 7.469599 8.721559 29 C 6.287466 9.370210 12.278946 6.048465 7.760937 30 C 6.764311 10.267095 13.463099 7.255032 8.744137 31 C 8.194884 11.660125 14.726883 8.480748 9.978672 32 H 2.772962 2.341068 6.045164 3.301370 4.109912 33 H 3.318797 3.870903 7.431225 2.584763 2.073611 34 H 3.408553 2.281848 6.347068 3.351357 2.059488 35 H 4.370564 4.965087 6.959024 2.509497 5.183328 36 H 4.781770 3.951893 5.468817 3.085939 5.178909 37 H 3.809015 4.631953 7.075533 3.833852 5.939644 38 H 5.231710 4.594306 6.399425 0.975981 2.460425 39 H 6.470619 4.486010 4.493740 2.329025 3.873603 40 H 6.910527 2.573424 2.606446 5.833408 5.183472 41 H 8.348627 5.187932 2.590097 4.760245 5.460956 42 H 5.864590 3.388158 6.100491 4.883944 2.130337 43 H 2.453821 6.789143 11.090146 6.193768 6.699900 44 H 8.045481 6.330036 7.073702 4.634141 3.130760 45 H 4.441693 8.666979 12.657844 7.060165 7.985172 46 H 4.893054 7.386574 10.135362 3.942117 5.942231 47 H 6.784520 10.817287 14.517735 8.512144 9.637985 48 H 7.108814 9.843567 12.398714 6.192856 8.047494 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933858 2.250278 0.000000 9 N 7.605815 10.630815 12.598790 0.000000 10 C 3.215016 2.983339 4.495787 10.344974 0.000000 11 C 2.490622 4.463421 5.935312 10.035325 1.559848 12 C 3.543473 2.433346 3.607523 10.356031 1.545744 13 C 4.661413 3.415416 4.392589 11.794261 1.534859 14 C 3.023478 5.387399 7.021139 10.088725 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556738 16 C 5.502452 4.282516 4.641603 12.885324 2.569404 17 C 5.495089 3.710588 4.731097 12.199183 2.548880 18 C 1.379797 5.995190 7.735617 6.861010 4.432523 19 C 6.832973 5.202635 5.187329 14.186492 3.859096 20 C 6.827684 4.728593 5.264746 13.556326 3.840253 21 C 6.021345 2.196512 1.319623 12.187639 3.601382 22 C 2.309339 6.495593 7.940821 7.767780 4.814541 23 C 7.381509 5.363371 5.456909 14.468210 4.325069 24 C 2.456619 6.692319 8.566933 5.386746 5.534372 25 C 6.387553 1.319986 1.353158 11.659573 4.129272 26 C 3.740778 7.885855 9.651168 4.826644 6.826385 27 C 2.828671 6.456227 8.512964 4.829998 5.574923 28 C 4.874027 8.728350 10.560938 3.505542 7.917668 29 C 4.211917 7.456878 9.528355 3.508449 6.863784 30 C 5.066707 8.540231 10.508236 2.591493 7.937990 31 C 6.466827 9.667207 11.640332 1.157089 9.257723 32 H 3.324383 4.975819 6.088882 10.928999 2.141265 33 H 2.921896 2.735606 4.161715 9.370454 2.157146 34 H 4.010931 3.305702 3.916770 11.028447 2.189816 35 H 2.789732 5.287376 7.162965 9.298825 2.822640 36 H 4.059117 5.511300 6.980797 11.047460 2.769218 37 H 3.259910 6.392845 7.979892 10.142298 3.499807 38 H 3.770642 1.950288 4.081804 9.653533 1.941776 39 H 5.273537 3.574482 4.984776 11.504370 2.711062 40 H 7.560410 6.030726 5.727856 15.020423 4.719813 41 H 7.576275 5.313136 5.863333 13.978922 4.712511 42 H 6.363925 3.225817 2.147385 12.788531 4.007223 43 H 3.351265 7.356613 8.685027 7.736099 5.834635 44 H 7.100958 2.100451 2.148387 11.829708 4.965673 45 H 4.100861 8.318340 9.928678 5.628261 7.126471 46 H 2.444746 5.689888 7.832239 5.650220 4.780684 47 H 5.840290 9.688382 11.446316 3.484483 8.901488 48 H 4.840824 7.570352 9.703586 3.489456 7.181950 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675400 4.422623 5.905069 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862196 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900762 2.535537 3.615911 6.121887 5.427469 22 C 3.916007 4.576062 6.192784 4.752214 2.437116 23 C 5.060803 5.081195 2.790246 5.191193 6.517449 24 C 4.939407 5.530790 7.036632 5.330403 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157396 26 C 6.166607 6.682106 8.333417 6.593433 4.727559 27 C 5.211161 5.747864 7.034553 5.380257 4.114446 28 C 7.354620 7.797379 9.430520 7.667551 5.972630 29 C 6.571058 7.010575 8.300520 6.648695 5.498392 30 C 7.532646 7.944709 9.420311 7.695677 6.299093 31 C 8.911416 9.267242 10.721583 9.006373 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758332 1.088596 2.834568 4.233023 3.100827 35 H 2.162070 4.168413 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769919 3.755748 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142540 5.073633 3.421957 5.642335 6.450191 41 H 5.617354 5.715877 3.420722 5.387355 7.026750 42 H 5.086883 2.874595 3.923995 6.397665 5.602756 43 H 4.950646 5.457023 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019267 7.290404 7.000797 45 H 6.353403 6.877784 8.607192 6.892676 4.856994 46 H 4.553383 5.128092 6.179793 4.627259 3.701630 47 H 8.295334 8.709900 10.418303 8.638848 6.870417 48 H 7.031992 7.427436 8.542409 6.982363 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729309 4.310806 6.798862 4.487952 4.987987 22 C 6.646705 7.297451 1.365057 7.992971 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798466 1.474481 9.249583 9.165304 25 C 4.861953 4.345266 7.250921 5.529779 5.066682 26 C 9.112487 9.156485 2.509589 10.475906 10.518603 27 C 8.083721 7.567619 2.480818 9.389348 8.941240 28 C 10.302030 10.145724 3.778048 11.659432 11.522394 29 C 9.400973 8.732634 3.759061 10.690189 10.097029 30 C 10.435952 9.960617 4.269541 11.761413 11.335893 31 C 11.783962 11.180481 5.703928 13.095583 12.546958 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489984 3.600773 5.458343 5.742156 34 H 2.888384 4.132013 4.740897 4.163711 5.122269 35 H 4.573337 3.848957 4.086574 5.597081 5.005704 36 H 3.398192 2.998780 5.344250 4.179512 3.846821 37 H 4.559792 4.625170 4.298079 5.519355 5.571655 38 H 4.022768 2.918530 4.926474 5.081352 4.236775 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660749 4.801630 7.060727 4.346298 5.358948 43 H 7.565805 8.337006 2.207954 8.900168 9.581537 44 H 5.748219 4.895786 7.966437 6.310730 5.522875 45 H 9.241569 9.551491 2.739007 10.604811 10.885635 46 H 7.313436 6.601669 2.664370 8.576625 7.966101 47 H 11.237188 11.178217 4.653450 12.602209 12.552815 48 H 9.734355 8.808969 4.626269 10.970958 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868481 0.000000 23 C 5.043316 8.835297 0.000000 24 C 7.775661 2.538227 9.791867 0.000000 25 C 2.087990 7.680929 5.595092 7.925377 0.000000 26 C 8.844706 3.029945 11.092073 1.398755 9.069903 27 C 7.889211 3.766725 9.742777 1.398227 7.678688 28 C 9.864783 4.410950 12.192867 2.419302 9.875407 29 C 9.015221 4.948612 10.974841 2.418631 8.610385 30 C 9.945667 5.212612 12.144154 2.795255 9.669856 31 C 11.167808 6.623554 13.418105 4.229659 10.739268 32 H 4.940914 4.218815 4.815517 5.690457 6.035510 33 H 3.203845 3.832661 6.120534 4.605624 3.871772 34 H 2.648080 4.578728 5.108107 5.994939 4.136968 35 H 6.393208 4.854221 5.749665 4.886783 6.519108 36 H 6.153595 5.777893 4.341761 6.391554 6.577657 37 H 7.003251 4.628226 5.943322 5.360815 7.591878 38 H 3.702627 5.675477 5.133690 5.598721 3.171080 39 H 4.708119 7.286803 3.369637 7.427935 4.306945 40 H 4.986904 8.486817 2.159289 9.959132 6.266776 41 H 5.781246 9.433178 2.138943 9.846518 5.544531 42 H 1.080659 6.923231 5.139278 8.155106 3.146953 43 H 7.607674 1.079181 9.805851 2.942458 8.489465 44 H 3.132015 8.509060 6.182846 8.500625 1.080530 45 H 9.029489 2.734909 11.337364 2.159060 9.482349 46 H 7.255370 4.024907 8.833426 2.140989 6.933408 47 H 10.735304 5.073703 13.185216 3.402322 10.807179 48 H 9.313702 5.888649 11.124704 3.401640 8.674781 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133868 8.073756 7.511006 8.384840 33 H 5.709591 4.866096 6.793972 6.099932 6.965703 34 H 7.037274 6.422634 8.245261 7.725870 8.553188 35 H 6.208866 4.685977 7.148634 5.868607 7.006721 36 H 7.673279 6.362465 8.730093 7.598728 8.701647 37 H 6.500616 5.568187 7.600424 6.816565 7.742320 38 H 6.934386 5.214791 7.774887 6.282919 7.495168 39 H 8.815336 7.018249 9.696788 8.090653 9.378237 40 H 11.126212 10.208072 12.358852 11.536318 12.551054 41 H 11.224216 9.494972 12.156481 10.573950 11.864478 42 H 9.154322 8.433557 10.255837 9.616179 10.469748 43 H 2.921026 4.307778 4.254801 5.307919 5.290330 44 H 9.644663 8.103561 10.338590 8.912527 10.006133 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282741 3.277212 0.000000 34 H 9.915849 2.613040 1.778631 0.000000 35 H 8.253175 3.057151 4.231619 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540450 1.774279 37 H 9.057415 2.480725 4.851978 4.875154 1.772862 38 H 8.660195 4.038193 2.586021 3.467530 3.459952 39 H 10.528906 4.291891 4.529120 4.591823 3.529980 40 H 13.912166 4.480254 6.133129 4.639570 6.470640 41 H 13.013096 5.771302 6.598840 6.124999 5.566015 42 H 11.739047 4.899325 3.588773 2.548361 6.825083 43 H 6.630669 5.153879 4.677157 5.364083 5.908648 44 H 10.977116 6.968152 4.766740 5.188991 7.119653 45 H 4.581282 6.841824 5.931467 7.069528 6.667495 46 H 4.598915 5.560685 4.360161 5.905370 3.838105 47 H 2.670946 8.953418 7.691486 9.091746 8.164365 48 H 2.672875 8.037530 6.577132 8.241427 6.090521 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128707 4.680006 2.435968 0.000000 40 H 4.990800 6.172180 6.056491 4.945695 0.000000 41 H 4.505569 6.271616 4.790542 2.501493 4.290932 42 H 6.420808 7.176786 4.530117 5.371946 4.624088 43 H 6.813192 5.588192 6.670869 8.347798 9.325431 44 H 7.261054 8.340701 3.696198 4.694893 7.081779 45 H 7.979200 6.701698 7.471969 9.321994 11.165788 46 H 5.535916 4.965289 4.288083 5.996058 9.448512 47 H 9.713284 8.508956 8.810422 10.755615 13.263518 48 H 7.846793 7.236313 6.354713 8.060401 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240438 0.000000 43 H 10.477864 7.589869 0.000000 44 H 5.812862 4.161989 9.319740 0.000000 45 H 11.661209 9.215403 2.264169 10.139495 0.000000 46 H 8.474609 7.866749 4.773330 7.333001 4.286454 47 H 13.207983 11.078414 4.708021 11.277701 2.455120 48 H 10.516636 10.006891 6.327835 8.855387 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994130329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3039 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000001058 -0.000000712 2 9 0.000000109 -0.000000851 -0.000000214 3 9 -0.000000027 0.000000191 -0.000000081 4 8 -0.000000075 0.000000415 0.000000055 5 7 -0.000000086 -0.000000415 0.000000820 6 7 0.000000178 -0.000000022 -0.000000525 7 7 -0.000000079 0.000000142 0.000001175 8 7 -0.000000317 -0.000000345 0.000001599 9 7 -0.000000050 0.000001041 0.000000005 10 6 0.000000033 -0.000000003 0.000000077 11 6 0.000000058 -0.000000136 -0.000000409 12 6 0.000000047 -0.000000526 0.000000448 13 6 0.000000044 0.000000054 -0.000000120 14 6 0.000000088 0.000000294 -0.000000955 15 6 0.000000050 -0.000000258 -0.000000397 16 6 0.000000010 -0.000000387 -0.000000011 17 6 -0.000000098 0.000000513 0.000000041 18 6 0.000000084 -0.000000309 -0.000000498 19 6 0.000000065 -0.000000347 -0.000000096 20 6 -0.000000075 0.000000593 0.000000078 21 6 -0.000000006 -0.000000635 0.000001210 22 6 0.000000138 -0.000000772 -0.000000628 23 6 0.000000031 0.000000196 -0.000000104 24 6 -0.000000029 -0.000000010 -0.000000353 25 6 -0.000000173 -0.000000094 0.000001760 26 6 0.000000103 -0.000000237 -0.000000386 27 6 -0.000000002 0.000000466 -0.000000255 28 6 0.000000088 -0.000000026 -0.000000230 29 6 -0.000000130 0.000000773 -0.000000119 30 6 -0.000000045 0.000000529 -0.000000197 31 6 -0.000000231 0.000000794 0.000000036 32 1 0.000000166 -0.000000445 -0.000000708 33 1 -0.000000055 -0.000000457 0.000000465 34 1 0.000000059 -0.000000840 0.000000270 35 1 0.000000024 0.000000644 -0.000000807 36 1 0.000000072 0.000000464 -0.000000915 37 1 0.000000112 0.000000220 -0.000001282 38 1 -0.000000125 0.000000505 0.000000557 39 1 -0.000000121 0.000000838 0.000000182 40 1 0.000000098 -0.000000673 -0.000000216 41 1 -0.000000129 0.000000955 0.000000126 42 1 0.000000003 -0.000001019 0.000001071 43 1 0.000000204 -0.000001124 -0.000000625 44 1 -0.000000258 0.000000299 0.000001908 45 1 0.000000171 -0.000000625 -0.000000610 46 1 -0.000000011 0.000000705 -0.000000107 47 1 0.000000065 -0.000000188 -0.000000384 48 1 -0.000000170 0.000001173 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000032 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 119 200 DE= -6.23D-11 DEPred=-4.84D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00236 0.00327 0.00364 0.00514 0.00694 Eigenvalues --- 0.00995 0.01156 0.01240 0.01587 0.01831 Eigenvalues --- 0.01872 0.02005 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02514 0.02543 Eigenvalues --- 0.02801 0.02977 0.03366 0.03987 0.04979 Eigenvalues --- 0.05198 0.05331 0.05495 0.05612 0.05690 Eigenvalues --- 0.05863 0.06212 0.06607 0.06843 0.07877 Eigenvalues --- 0.08531 0.08744 0.09208 0.09464 0.12746 Eigenvalues --- 0.14254 0.15494 0.15928 0.15988 0.16003 Eigenvalues --- 0.16004 0.16006 0.16023 0.16029 0.16039 Eigenvalues --- 0.16096 0.16172 0.16247 0.17047 0.17858 Eigenvalues --- 0.18281 0.19948 0.21952 0.22036 0.22259 Eigenvalues --- 0.22941 0.23185 0.23450 0.24177 0.24263 Eigenvalues --- 0.24553 0.24905 0.24954 0.25143 0.25461 Eigenvalues --- 0.25759 0.26047 0.26525 0.27448 0.27987 Eigenvalues --- 0.29000 0.29439 0.29879 0.31052 0.32274 Eigenvalues --- 0.32850 0.33090 0.34500 0.34646 0.34722 Eigenvalues --- 0.34796 0.34973 0.35128 0.35275 0.35489 Eigenvalues --- 0.35547 0.35598 0.35639 0.35680 0.35733 Eigenvalues --- 0.35899 0.35944 0.36092 0.36126 0.36616 Eigenvalues --- 0.38424 0.41365 0.42956 0.43051 0.43127 Eigenvalues --- 0.43679 0.44723 0.45896 0.46543 0.46962 Eigenvalues --- 0.47379 0.47554 0.47977 0.48181 0.49191 Eigenvalues --- 0.49744 0.50092 0.51625 0.52448 0.53088 Eigenvalues --- 0.54013 0.55347 0.56772 0.59766 0.63884 Eigenvalues --- 0.66491 0.73453 1.31285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.18386314D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36041050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 0.00000 0.00000 -0.00000 -0.00000 1.14113 D44 -0.96059 -0.00000 0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 -0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.009425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759737 2.566667 2 9 0 -3.543445 -1.055010 1.754650 3 9 0 -7.013408 -1.082257 -1.381404 4 8 0 -0.862330 0.244477 -1.287214 5 7 0 -2.099023 2.037832 0.691479 6 7 0 1.536900 -1.035414 0.247051 7 7 0 -1.809549 2.731368 -0.433526 8 7 0 -3.459844 3.749820 0.707980 9 7 0 8.612170 1.017440 -1.643653 10 6 0 -1.548992 -0.227377 -0.153785 11 6 0 -0.892899 -1.582427 0.254268 12 6 0 -1.400884 0.801087 0.990615 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803450 -2.536945 -0.940211 15 6 0 0.470510 -1.411107 0.874469 16 6 0 -3.957856 -0.859282 0.478598 17 6 0 -3.517294 -0.278529 -1.772414 18 6 0 2.641097 -0.992001 1.073311 19 6 0 -5.295856 -1.076202 0.211075 20 6 0 -4.853218 -0.484084 -2.093819 21 6 0 -3.086813 2.660112 1.352022 22 6 0 2.395865 -1.350542 2.367410 23 6 0 -5.720541 -0.879303 -1.091546 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652979 3.745241 -0.378291 26 6 0 5.119440 -0.637659 1.247363 27 6 0 3.985952 -0.089353 -0.805797 28 6 0 6.322555 -0.229880 0.699566 29 6 0 5.185184 0.320056 -1.363216 30 6 0 6.361198 0.252945 -0.611902 31 6 0 7.606797 0.676026 -1.183743 32 1 0 -1.543583 -2.021500 1.015021 33 1 0 -0.341147 1.025304 1.121039 34 1 0 -1.805787 0.414225 1.924121 35 1 0 -0.140026 -2.123286 -1.698986 36 1 0 -1.788612 -2.697632 -1.382195 37 1 0 -0.408847 -3.503379 -0.619116 38 1 0 -1.035539 1.201912 -1.363741 39 1 0 -2.814125 0.022687 -2.538478 40 1 0 -5.978577 -1.386714 0.991356 41 1 0 -5.223748 -0.343251 -3.101750 42 1 0 -3.491578 2.291193 2.283627 43 1 0 3.081601 -1.391247 3.199721 44 1 0 -2.680972 4.504527 -1.146566 45 1 0 5.108603 -1.019405 2.261933 46 1 0 3.068353 -0.041280 -1.378718 47 1 0 7.236043 -0.286108 1.280155 48 1 0 5.216734 0.693711 -2.380213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629864 4.257932 6.293239 0.000000 5 N 5.098624 3.575243 6.179239 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122243 4.781453 7 N 5.972407 4.704378 6.520917 2.794751 1.352932 8 N 7.172569 4.918221 6.351560 4.797427 2.187009 9 N 9.349650 12.790719 15.768202 9.512658 11.010163 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691027 2.935884 6.377609 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124726 7.823435 3.031550 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222279 9.962090 4.401700 5.638654 19 C 6.514865 2.335384 2.342224 4.862635 4.488624 20 C 7.391055 4.105140 2.351971 4.136254 4.658706 21 C 5.970955 3.764672 6.074134 4.212977 1.341372 22 C 1.717605 5.978146 10.132128 5.149388 5.873146 23 C 7.476085 3.587680 1.340416 4.990329 4.980387 24 C 3.983939 7.597605 11.121870 5.186147 6.576429 25 C 7.105459 5.327736 6.582121 4.035828 2.089622 26 C 4.709789 8.687756 12.422322 6.556204 7.718384 27 C 4.970124 8.011256 11.059074 4.883549 6.617679 28 C 6.082374 9.956505 13.524233 7.469597 8.721556 29 C 6.287466 9.370212 12.278944 6.048465 7.760940 30 C 6.764311 10.267096 13.463097 7.255031 8.744138 31 C 8.194884 11.660127 14.726881 8.480747 9.978673 32 H 2.772961 2.341069 6.045165 3.301370 4.109911 33 H 3.318800 3.870903 7.431226 2.584764 2.073611 34 H 3.408558 2.281848 6.347068 3.351357 2.059488 35 H 4.370562 4.965086 6.959022 2.509499 5.183329 36 H 4.781768 3.951891 5.468815 3.085940 5.178909 37 H 3.809011 4.631953 7.075531 3.833853 5.939644 38 H 5.231711 4.594307 6.399427 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873604 40 H 6.910530 2.573424 2.606446 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460957 42 H 5.864597 3.388153 6.100485 4.883942 2.130337 43 H 2.453821 6.789147 11.090148 6.193769 6.699904 44 H 8.045484 6.330037 7.073706 4.634141 3.130760 45 H 4.441693 8.666980 12.657844 7.060162 7.985167 46 H 4.893054 7.386577 10.135361 3.942119 5.942238 47 H 6.784520 10.817288 14.517734 8.512141 9.637981 48 H 7.108814 9.843569 12.398712 6.192857 8.047499 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630813 12.598793 0.000000 10 C 3.215015 2.983340 4.495786 10.344973 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543473 2.433346 3.607523 10.356033 1.545744 13 C 4.661412 3.415419 4.392586 11.794260 1.534859 14 C 3.023479 5.387401 7.021138 10.088725 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282518 4.641600 12.885324 2.569405 17 C 5.495088 3.710592 4.731094 12.199180 2.548880 18 C 1.379797 5.995189 7.735620 6.861010 4.432523 19 C 6.832973 5.202638 5.187326 14.186491 3.859096 20 C 6.827683 4.728597 5.264743 13.556323 3.840253 21 C 6.021345 2.196512 1.319623 12.187642 3.601381 22 C 2.309339 6.495594 7.940827 7.767780 4.814543 23 C 7.381508 5.363375 5.456906 14.468208 4.325069 24 C 2.456619 6.692316 8.566934 5.386746 5.534372 25 C 6.387551 1.319986 1.353158 11.659572 4.129272 26 C 3.740778 7.885849 9.651166 4.826643 6.826384 27 C 2.828671 6.456229 8.512970 4.829998 5.574924 28 C 4.874028 8.728345 10.560937 3.505542 7.917667 29 C 4.211916 7.456879 9.528360 3.508449 6.863784 30 C 5.066707 8.540228 10.508238 2.591493 7.937989 31 C 6.466827 9.667204 11.640334 1.157089 9.257722 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921896 2.735605 4.161716 9.370457 2.157146 34 H 4.010932 3.305702 3.916771 11.028449 2.189815 35 H 2.789732 5.287378 7.162964 9.298825 2.822641 36 H 4.059118 5.511302 6.980794 11.047460 2.769218 37 H 3.259912 6.392846 7.979891 10.142299 3.499807 38 H 3.770640 1.950289 4.081803 9.653531 1.941776 39 H 5.273535 3.574486 4.984773 11.504367 2.711061 40 H 7.560410 6.030729 5.727853 15.020424 4.719814 41 H 7.576274 5.313140 5.863330 13.978918 4.712511 42 H 6.363925 3.225817 2.147385 12.788537 4.007220 43 H 3.351265 7.356615 8.685035 7.736100 5.834637 44 H 7.100955 2.100451 2.148387 11.829705 4.965673 45 H 4.100862 8.318331 9.928674 5.628261 7.126470 46 H 2.444745 5.689894 7.832247 5.650220 4.780686 47 H 5.840290 9.688374 11.446313 3.484483 8.901486 48 H 4.840823 7.570356 9.703594 3.489456 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422625 5.905069 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862195 5.814055 20 C 4.733286 4.804583 2.435015 4.684621 6.165402 21 C 4.900761 2.535537 3.615908 6.121885 5.427469 22 C 3.916007 4.576065 6.192786 4.752212 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530791 7.036631 5.330403 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166607 6.682105 8.333416 6.593435 4.727560 27 C 5.211161 5.747868 7.034553 5.380255 4.114445 28 C 7.354621 7.797378 9.430519 7.667552 5.972631 29 C 6.571057 7.010578 8.300520 6.648694 5.498392 30 C 7.532646 7.944710 9.420310 7.695677 6.299093 31 C 8.911415 9.267243 10.721582 9.006373 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834568 4.233023 3.100828 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245185 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755747 39 H 3.750591 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073633 3.421957 5.642333 6.450192 41 H 5.617354 5.715877 3.420722 5.387354 7.026749 42 H 5.086881 2.874595 3.923990 6.397662 5.602757 43 H 4.950646 5.457027 7.195032 5.791829 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353404 6.877780 8.607191 6.892679 4.856995 46 H 4.553383 5.128099 6.179793 4.627255 3.701630 47 H 8.295335 8.709898 10.418302 8.638850 6.870417 48 H 7.031991 7.427440 8.542409 6.982360 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729306 4.310803 6.798865 4.487948 4.987984 22 C 6.646707 7.297452 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249584 9.165303 25 C 4.861954 4.345267 7.250921 5.529780 5.066684 26 C 9.112487 9.156483 2.509589 10.475906 10.518602 27 C 8.083721 7.567618 2.480818 9.389349 8.941239 28 C 10.302030 10.145722 3.778048 11.659432 11.522392 29 C 9.400974 8.732633 3.759061 10.690189 10.097027 30 C 10.435953 9.960615 4.269541 11.761413 11.335891 31 C 11.783962 11.180479 5.703927 13.095583 12.546955 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600774 5.458343 5.742156 34 H 2.888384 4.132013 4.740899 4.163711 5.122269 35 H 4.573336 3.848955 4.086573 5.597080 5.005703 36 H 3.398191 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625169 4.298079 5.519353 5.571653 38 H 4.022769 2.918532 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660743 4.801625 7.060731 4.346291 5.358942 43 H 7.565808 8.337006 2.207954 8.900171 9.581538 44 H 5.748220 4.895789 7.966435 6.310733 5.522878 45 H 9.241570 9.551490 2.739007 10.604811 10.885634 46 H 7.313437 6.601669 2.664370 8.576625 7.966099 47 H 11.237188 11.178215 4.653450 12.602209 12.552814 48 H 9.734356 8.808967 4.626268 10.970958 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868487 0.000000 23 C 5.043313 8.835298 0.000000 24 C 7.775663 2.538227 9.791867 0.000000 25 C 2.087990 7.680932 5.595094 7.925376 0.000000 26 C 8.844706 3.029945 11.092072 1.398755 9.069898 27 C 7.889217 3.766725 9.742776 1.398227 7.678691 28 C 9.864783 4.410949 12.192866 2.419302 9.875402 29 C 9.015227 4.948613 10.974840 2.418631 8.610388 30 C 9.945670 5.212613 12.144153 2.795255 9.669855 31 C 11.167811 6.623555 13.418103 4.229659 10.739267 32 H 4.940912 4.218814 4.815518 5.690457 6.035510 33 H 3.203847 3.832665 6.120535 4.605626 3.871772 34 H 2.648081 4.578732 5.108107 5.994941 4.136968 35 H 6.393207 4.854220 5.749663 4.886783 6.519109 36 H 6.153592 5.777891 4.341758 6.391554 6.577657 37 H 7.003250 4.628224 5.943320 5.360816 7.591878 38 H 3.702626 5.675477 5.133692 5.598719 3.171079 39 H 4.708116 7.286803 3.369636 7.427933 4.306946 40 H 4.986901 8.486820 2.159289 9.959133 6.266777 41 H 5.781243 9.433178 2.138943 9.846516 5.544534 42 H 1.080659 6.923239 5.139271 8.155110 3.146953 43 H 7.607682 1.079181 9.805853 2.942458 8.489469 44 H 3.132015 8.509062 6.182850 8.500622 1.080530 45 H 9.029486 2.734908 11.337364 2.159061 9.482341 46 H 7.255379 4.024907 8.833426 2.140989 6.933414 47 H 10.735303 5.073703 13.185215 3.402323 10.807172 48 H 9.313710 5.888649 11.124703 3.401640 8.674786 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073756 7.511006 8.384840 33 H 5.709589 4.866102 6.793971 6.099937 6.965705 34 H 7.037274 6.422639 8.245262 7.725874 8.553190 35 H 6.208868 4.685975 7.148635 5.868605 7.006721 36 H 7.673281 6.362463 8.730094 7.598726 8.701646 37 H 6.500619 5.568185 7.600427 6.816563 7.742321 38 H 6.934381 5.214791 7.774883 6.282919 7.495166 39 H 8.815333 7.018247 9.696785 8.090651 9.378234 40 H 11.126212 10.208073 12.358853 11.536319 12.551054 41 H 11.224215 9.494970 12.156478 10.573947 11.864475 42 H 9.154323 8.433564 10.255840 9.616187 10.469753 43 H 2.921025 4.307779 4.254801 5.307920 5.290330 44 H 9.644656 8.103563 10.338583 8.912528 10.006130 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282743 3.277210 0.000000 34 H 9.915851 2.613038 1.778631 0.000000 35 H 8.253174 3.057151 4.231620 4.726587 0.000000 36 H 9.984721 2.502766 4.713978 4.540449 1.774279 37 H 9.057416 2.480725 4.851978 4.875153 1.772862 38 H 8.660193 4.038193 2.586021 3.467530 3.459953 39 H 10.528903 4.291891 4.529121 4.591823 3.529979 40 H 13.912166 4.480255 6.133129 4.639570 6.470639 41 H 13.013093 5.771303 6.598840 6.124999 5.566013 42 H 11.739052 4.899322 3.588774 2.548361 6.825081 43 H 6.630670 5.153878 4.677161 5.364088 5.908646 44 H 10.977113 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841825 5.931462 7.069526 6.667499 46 H 4.598915 5.560685 4.360169 5.905376 3.838100 47 H 2.670946 8.953419 7.691483 9.091746 8.164367 48 H 2.672875 8.037529 6.577139 8.241432 6.090518 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128707 4.680006 2.435970 0.000000 40 H 4.990798 6.172178 6.056492 4.945695 0.000000 41 H 4.505568 6.271614 4.790543 2.501493 4.290932 42 H 6.420803 7.176783 4.530116 5.371942 4.624081 43 H 6.813190 5.588188 6.670870 8.347798 9.325434 44 H 7.261055 8.340702 3.696198 4.694895 7.081782 45 H 7.979203 6.701703 7.471964 9.321992 11.165789 46 H 5.535912 4.965284 4.288086 5.996056 9.448513 47 H 9.713287 8.508960 8.810418 10.755612 13.263518 48 H 7.846790 7.236310 6.354715 8.060398 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477865 7.589879 0.000000 44 H 5.812866 4.161989 9.319743 0.000000 45 H 11.661208 9.215402 2.264167 10.139486 0.000000 46 H 8.474607 7.866758 4.773331 7.333007 4.286454 47 H 13.207980 11.078415 4.708020 11.277692 2.455119 48 H 10.516633 10.006900 6.327836 8.855391 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993248848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2252 2203. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 -0.000000971 -0.000000705 2 9 0.000000120 -0.000000843 -0.000000226 3 9 -0.000000047 0.000000203 -0.000000078 4 8 -0.000000066 0.000000429 0.000000099 5 7 -0.000000117 -0.000000409 0.000000886 6 7 0.000000105 -0.000000054 -0.000000469 7 7 -0.000000113 0.000000090 0.000001217 8 7 -0.000000159 -0.000000331 0.000001664 9 7 -0.000000134 0.000001026 0.000000051 10 6 -0.000000004 -0.000000020 0.000000087 11 6 0.000000061 -0.000000140 -0.000000488 12 6 -0.000000007 -0.000000474 0.000000390 13 6 0.000000005 0.000000036 -0.000000064 14 6 0.000000082 0.000000293 -0.000000926 15 6 0.000000098 -0.000000323 -0.000000477 16 6 0.000000051 -0.000000381 -0.000000071 17 6 -0.000000080 0.000000519 0.000000077 18 6 0.000000064 -0.000000304 -0.000000479 19 6 0.000000043 -0.000000338 -0.000000137 20 6 -0.000000091 0.000000586 0.000000072 21 6 0.000000029 -0.000000699 0.000001205 22 6 0.000000174 -0.000000797 -0.000000579 23 6 0.000000053 0.000000173 -0.000000051 24 6 0.000000001 -0.000000019 -0.000000356 25 6 -0.000000271 -0.000000058 0.000001602 26 6 0.000000108 -0.000000281 -0.000000418 27 6 -0.000000046 0.000000514 -0.000000214 28 6 0.000000047 -0.000000045 -0.000000246 29 6 -0.000000145 0.000000791 -0.000000098 30 6 -0.000000070 0.000000527 -0.000000159 31 6 -0.000000014 0.000000844 -0.000000072 32 1 0.000000162 -0.000000460 -0.000000694 33 1 0.000000004 -0.000000448 0.000000465 34 1 0.000000049 -0.000000841 0.000000277 35 1 0.000000021 0.000000651 -0.000000790 36 1 0.000000064 0.000000456 -0.000000924 37 1 0.000000118 0.000000231 -0.000001302 38 1 -0.000000113 0.000000500 0.000000543 39 1 -0.000000112 0.000000849 0.000000174 40 1 0.000000112 -0.000000669 -0.000000224 41 1 -0.000000128 0.000000959 0.000000127 42 1 -0.000000011 -0.000001020 0.000001083 43 1 0.000000203 -0.000001103 -0.000000633 44 1 -0.000000271 0.000000312 0.000001905 45 1 0.000000158 -0.000000654 -0.000000597 46 1 -0.000000042 0.000000696 -0.000000113 47 1 0.000000080 -0.000000187 -0.000000388 48 1 -0.000000152 0.000001184 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000031 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 119 201 DE= -2.09D-11 DEPred=-1.01D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00327 0.00365 0.00516 0.00693 Eigenvalues --- 0.00990 0.01157 0.01241 0.01587 0.01832 Eigenvalues --- 0.01872 0.02002 0.02049 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02515 0.02543 Eigenvalues --- 0.02799 0.02977 0.03372 0.03986 0.04978 Eigenvalues --- 0.05191 0.05329 0.05495 0.05612 0.05690 Eigenvalues --- 0.05863 0.06214 0.06600 0.06846 0.07889 Eigenvalues --- 0.08531 0.08778 0.09272 0.09465 0.12744 Eigenvalues --- 0.14256 0.15494 0.15947 0.15988 0.16003 Eigenvalues --- 0.16004 0.16007 0.16023 0.16029 0.16039 Eigenvalues --- 0.16101 0.16188 0.16248 0.17057 0.17877 Eigenvalues --- 0.18293 0.19963 0.21946 0.22027 0.22258 Eigenvalues --- 0.22945 0.23189 0.23453 0.24182 0.24258 Eigenvalues --- 0.24565 0.24904 0.24958 0.25146 0.25462 Eigenvalues --- 0.25759 0.26047 0.26519 0.27442 0.28018 Eigenvalues --- 0.29006 0.29441 0.29887 0.31088 0.32279 Eigenvalues --- 0.32855 0.33101 0.34502 0.34646 0.34722 Eigenvalues --- 0.34796 0.34974 0.35128 0.35275 0.35490 Eigenvalues --- 0.35547 0.35598 0.35640 0.35681 0.35733 Eigenvalues --- 0.35899 0.35944 0.36101 0.36125 0.36617 Eigenvalues --- 0.38433 0.41370 0.42963 0.43065 0.43126 Eigenvalues --- 0.43679 0.44724 0.45896 0.46544 0.46966 Eigenvalues --- 0.47379 0.47582 0.47977 0.48182 0.49262 Eigenvalues --- 0.49745 0.50093 0.51633 0.52448 0.53115 Eigenvalues --- 0.54040 0.55396 0.56773 0.59760 0.63907 Eigenvalues --- 0.66501 0.73862 1.31353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.85587567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97990632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09107 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 0.00000 -0.00000 -0.00000 3.13123 D5 -2.79978 -0.00000 0.00000 -0.00001 -0.00001 -2.79979 D6 -0.71854 0.00000 0.00000 -0.00001 -0.00001 -0.71854 D7 1.40387 0.00000 0.00000 -0.00001 -0.00001 1.40386 D8 3.11045 -0.00000 0.00000 0.00001 0.00001 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99010 0.00000 0.00000 0.00001 0.00001 -0.99009 D11 1.09651 0.00000 0.00000 0.00001 0.00001 1.09652 D12 -3.12425 0.00000 0.00000 0.00001 0.00001 -3.12424 D13 2.11076 0.00000 0.00000 0.00002 0.00002 2.11077 D14 -2.08582 0.00000 0.00000 0.00002 0.00002 -2.08580 D15 -0.02339 0.00000 0.00000 0.00002 0.00002 -0.02337 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D18 -3.11066 0.00000 0.00000 -0.00001 -0.00001 -3.11067 D19 0.03582 0.00000 0.00000 -0.00001 -0.00001 0.03581 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 -0.00000 -0.00000 -3.12295 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89722 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26637 D32 -2.96776 0.00000 0.00000 0.00000 0.00000 -2.96775 D33 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96653 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80294 D35 1.24612 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92356 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14113 0.00000 0.00000 -0.00000 -0.00000 1.14112 D44 -0.96059 0.00000 0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 0.00000 0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 -0.00000 0.00000 -0.00000 -0.00000 2.17368 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 0.00000 0.00000 -0.00001 -0.00001 1.94782 D64 -1.22014 0.00000 0.00000 -0.00000 -0.00000 -1.22014 D65 -2.15826 0.00000 0.00000 -0.00001 -0.00001 -2.15827 D66 0.95696 0.00000 0.00000 -0.00001 -0.00001 0.95695 D67 -0.09073 0.00000 0.00000 -0.00001 -0.00001 -0.09074 D68 3.02450 0.00000 0.00000 -0.00000 -0.00000 3.02449 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00001 0.00001 -3.13286 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13772 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02255 0.00000 0.00000 0.00004 0.00004 -3.02251 D90 0.12000 0.00000 0.00000 0.00004 0.00004 0.12003 D91 0.12574 0.00000 0.00000 0.00004 0.00004 0.12579 D92 -3.01489 0.00000 0.00000 0.00004 0.00004 -3.01485 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00001 0.00001 0.01528 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00001 0.00001 -3.12726 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D106 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000021 0.000004 NO Predicted change in Energy=-1.055485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739653 -1.759722 2.566672 2 9 0 -3.543442 -1.055008 1.754652 3 9 0 -7.013412 -1.082260 -1.381395 4 8 0 -0.862332 0.244469 -1.287220 5 7 0 -2.099021 2.037832 0.691468 6 7 0 1.536900 -1.035421 0.247051 7 7 0 -1.809559 2.731357 -0.433547 8 7 0 -3.459828 3.749830 0.707978 9 7 0 8.612169 1.017452 -1.643642 10 6 0 -1.548992 -0.227381 -0.153789 11 6 0 -0.892899 -1.582430 0.254267 12 6 0 -1.400881 0.801087 0.990607 13 6 0 -3.031320 -0.457734 -0.478491 14 6 0 -0.803449 -2.536950 -0.940210 15 6 0 0.470509 -1.411108 0.874469 16 6 0 -3.957855 -0.859283 0.478600 17 6 0 -3.517297 -0.278537 -1.772414 18 6 0 2.641095 -0.992000 1.073313 19 6 0 -5.295856 -1.076203 0.211080 20 6 0 -4.853223 -0.484092 -2.093816 21 6 0 -3.086796 2.660124 1.352022 22 6 0 2.395861 -1.350529 2.367414 23 6 0 -5.720544 -0.879306 -1.091539 24 6 0 3.935180 -0.570505 0.506056 25 6 0 -2.652981 3.745237 -0.378307 26 6 0 5.119444 -0.637695 1.247353 27 6 0 3.985946 -0.089318 -0.805782 28 6 0 6.322559 -0.229913 0.699559 29 6 0 5.185178 0.320094 -1.363199 30 6 0 6.361197 0.252950 -0.611895 31 6 0 7.606797 0.676034 -1.183734 32 1 0 -1.543584 -2.021502 1.015021 33 1 0 -0.341144 1.025304 1.121028 34 1 0 -1.805783 0.414229 1.924115 35 1 0 -0.140024 -2.123291 -1.698985 36 1 0 -1.788610 -2.697639 -1.382194 37 1 0 -0.408845 -3.503383 -0.619114 38 1 0 -1.035545 1.201902 -1.363753 39 1 0 -2.814131 0.022677 -2.538480 40 1 0 -5.978576 -1.386712 0.991365 41 1 0 -5.223755 -0.343261 -3.101746 42 1 0 -3.491550 2.291215 2.283635 43 1 0 3.081594 -1.391221 3.199728 44 1 0 -2.680980 4.504517 -1.146587 45 1 0 5.108611 -1.019474 2.261911 46 1 0 3.068343 -0.041220 -1.378695 47 1 0 7.236051 -0.286169 1.280139 48 1 0 5.216724 0.693777 -2.380186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415982 0.000000 3 F 8.726752 4.677203 0.000000 4 O 4.629861 4.257931 6.293240 0.000000 5 N 5.098614 3.575244 6.179237 2.942916 0.000000 6 N 2.557510 5.299351 8.704129 3.122246 4.781454 7 N 5.972402 4.704373 6.520903 2.794747 1.352932 8 N 7.172555 4.918230 6.351577 4.797433 2.187009 9 N 9.349649 12.790714 15.768206 9.512660 11.010154 10 C 3.871288 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355016 2.390539 3.840855 12 C 3.691017 2.935885 6.377608 2.405900 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909610 14 C 3.909407 4.118980 6.393310 2.803600 5.026878 15 C 1.748577 4.124722 7.823435 3.031550 4.304783 16 C 5.218947 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611618 3.608557 2.749144 3.667122 18 C 2.536730 6.222274 9.962090 4.401701 5.638651 19 C 6.514858 2.335384 2.342223 4.862635 4.488624 20 C 7.391051 4.105140 2.351971 4.136255 4.658705 21 C 5.970939 3.764683 6.074151 4.212983 1.341372 22 C 1.717605 5.978137 10.132125 5.149387 5.873137 23 C 7.476080 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597600 11.121872 5.186149 6.576426 25 C 7.105451 5.327737 6.582117 4.035830 2.089622 26 C 4.709789 8.687755 12.422324 6.556211 7.718399 27 C 4.970122 8.011246 11.059075 4.883543 6.617654 28 C 6.082373 9.956504 13.524236 7.469604 8.721567 29 C 6.287465 9.370203 12.278947 6.048460 7.760917 30 C 6.764310 10.267091 13.463100 7.255033 8.744132 31 C 8.194883 11.660122 14.726886 8.480748 9.978665 32 H 2.772962 2.341067 6.045163 3.301370 4.109913 33 H 3.318791 3.870903 7.431225 2.584763 2.073612 34 H 3.408546 2.281849 6.347068 3.351357 2.059488 35 H 4.370566 4.965087 6.959028 2.509495 5.183327 36 H 4.781772 3.951895 5.468821 3.085937 5.178910 37 H 3.809020 4.631954 7.075536 3.833851 5.939645 38 H 5.231709 4.594305 6.399422 0.975981 2.460425 39 H 6.470618 4.486010 4.493740 2.329026 3.873602 40 H 6.910522 2.573424 2.606447 5.833408 5.183472 41 H 8.348626 5.187932 2.590097 4.760246 5.460956 42 H 5.864577 3.388174 6.100515 4.883950 2.130337 43 H 2.453822 6.789137 11.090144 6.193766 6.699891 44 H 8.045477 6.330035 7.073696 4.634142 3.130760 45 H 4.441693 8.666982 12.657845 7.060173 7.985196 46 H 4.893053 7.386564 10.135361 3.942104 5.942194 47 H 6.784520 10.817289 14.517738 8.512150 9.638001 48 H 7.108813 9.843558 12.398714 6.192848 8.047463 6 7 8 9 10 6 N 0.000000 7 N 5.084350 0.000000 8 N 6.933857 2.250278 0.000000 9 N 7.605815 10.630814 12.598774 0.000000 10 C 3.215017 2.983336 4.495792 10.344972 0.000000 11 C 2.490622 4.463420 5.935316 10.035326 1.559848 12 C 3.543472 2.433346 3.607523 10.356025 1.545744 13 C 4.661413 3.415410 4.392598 11.794261 1.534859 14 C 3.023477 5.387395 7.021145 10.088728 2.551157 15 C 1.293053 4.906081 6.489264 8.861456 2.556738 16 C 5.502452 4.282510 4.641613 12.885323 2.569404 17 C 5.495091 3.710579 4.731108 12.199185 2.548880 18 C 1.379797 5.995193 7.735611 6.861010 4.432522 19 C 6.832973 5.202627 5.187341 14.186491 3.859096 20 C 6.827686 4.728583 5.264759 13.556329 3.840253 21 C 6.021343 2.196511 1.319623 12.187622 3.601388 22 C 2.309339 6.495593 7.940811 7.767779 4.814540 23 C 7.381510 5.363362 5.456923 14.468212 4.325069 24 C 2.456619 6.692322 8.566925 5.386746 5.534372 25 C 6.387555 1.319986 1.353158 11.659566 4.129273 26 C 3.740776 7.885874 9.651176 4.826644 6.826389 27 C 2.828673 6.456210 8.512936 4.829998 5.574917 28 C 4.874026 8.728367 10.560943 3.505542 7.917671 29 C 4.211918 7.456862 9.528326 3.508449 6.863778 30 C 5.066707 8.540232 10.508223 2.591494 7.937989 31 C 6.466828 9.667207 11.640317 1.157089 9.257722 32 H 3.324382 4.975818 6.088887 10.929000 2.141265 33 H 2.921895 2.735610 4.161711 9.370446 2.157145 34 H 4.010930 3.305702 3.916770 11.028440 2.189815 35 H 2.789731 5.287371 7.162969 9.298829 2.822640 36 H 4.059117 5.511295 6.980805 11.047463 2.769218 37 H 3.259909 6.392842 7.979898 10.142303 3.499807 38 H 3.770647 1.950286 4.081807 9.653535 1.941775 39 H 5.273540 3.574473 4.984786 11.504374 2.711062 40 H 7.560409 6.030719 5.727867 15.020422 4.719813 41 H 7.576278 5.313125 5.863346 13.978926 4.712511 42 H 6.363921 3.225817 2.147385 12.788510 4.007230 43 H 3.351265 7.356611 8.685012 7.736097 5.834632 44 H 7.100961 2.100451 2.148387 11.829704 4.965673 45 H 4.100857 8.318371 9.928701 5.628262 7.126478 46 H 2.444750 5.689852 7.832194 5.650220 4.780673 47 H 5.840288 9.688407 11.446330 3.484483 8.901493 48 H 4.840826 7.570323 9.703544 3.489456 7.181942 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899896 3.873271 2.486674 0.000000 16 C 3.157090 3.091455 1.391305 3.844199 4.480137 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675399 4.422621 5.905069 4.278555 2.219603 19 C 4.432173 4.393485 2.446658 4.862199 5.814053 20 C 4.733287 4.804582 2.435015 4.684624 6.165403 21 C 4.900766 2.535537 3.615922 6.121893 5.427467 22 C 3.916007 4.576057 6.192782 4.752216 2.437116 23 C 5.060803 5.081194 2.790246 5.191195 6.517448 24 C 4.939407 5.530787 7.036631 5.330403 3.584172 25 C 5.646421 3.479899 4.221154 6.572851 6.157396 26 C 6.166604 6.682114 8.333419 6.593425 4.727558 27 C 5.211163 5.747847 7.034549 5.380267 4.114447 28 C 7.354619 7.797384 9.430523 7.667545 5.972629 29 C 6.571059 7.010559 8.300517 6.648705 5.498393 30 C 7.532647 7.944704 9.420310 7.695679 6.299093 31 C 8.911416 9.267236 10.721583 9.006375 7.714854 32 H 1.093124 2.826300 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141507 2.579859 34 H 2.758332 1.088596 2.834568 4.233024 3.100825 35 H 2.162070 4.168411 3.552926 1.089488 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416016 2.742481 3.769917 3.755750 39 H 3.750592 3.880419 2.126387 3.626155 4.949022 40 H 5.142540 5.073633 3.421957 5.642337 6.450190 41 H 5.617355 5.715876 3.420722 5.387357 7.026751 42 H 5.086889 2.874595 3.924012 6.397675 5.602754 43 H 4.950646 5.457016 7.195027 5.791834 3.496426 44 H 6.496965 4.463367 5.019265 7.290403 7.000798 45 H 6.353399 6.877801 8.607197 6.892660 4.856991 46 H 4.553387 5.128064 6.179785 4.627279 3.701633 47 H 8.295332 8.709911 10.418307 8.638838 6.870416 48 H 7.031995 7.427413 8.542404 6.982378 6.127796 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749504 1.389334 8.151900 2.420551 0.000000 21 C 3.729321 4.310818 6.798854 4.487965 4.988001 22 C 6.646702 7.297451 1.365057 7.992968 8.555846 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798467 1.474481 9.249582 9.165306 25 C 4.861953 4.345265 7.250921 5.529778 5.066681 26 C 9.112488 9.156488 2.509588 10.475907 10.518606 27 C 8.083716 7.567618 2.480818 9.389345 8.941240 28 C 10.302031 10.145727 3.778047 11.659433 11.522397 29 C 9.400969 8.732634 3.759061 10.690187 10.097030 30 C 10.435951 9.960619 4.269541 11.761412 11.335895 31 C 11.783960 11.180484 5.703927 13.095583 12.546961 32 H 2.732619 3.834484 4.309851 3.952146 4.793976 33 H 4.128557 4.489984 3.600770 5.458343 5.742156 34 H 2.888384 4.132013 4.740894 4.163711 5.122269 35 H 4.573338 3.848959 4.086574 5.597084 5.005707 36 H 3.398195 2.998781 5.344250 4.179516 3.846823 37 H 4.559793 4.625171 4.298080 5.519357 5.571657 38 H 4.022766 2.918527 4.926477 5.081350 4.236772 39 H 3.344956 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629092 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393703 1.083075 42 H 3.660769 4.801648 7.060716 4.346321 5.358970 43 H 7.565801 8.337004 2.207954 8.900164 9.581535 44 H 5.748217 4.895783 7.966438 6.310727 5.522870 45 H 9.241572 9.551495 2.739006 10.604813 10.885638 46 H 7.313428 6.601666 2.664370 8.576619 7.966099 47 H 11.237191 11.178221 4.653449 12.602211 12.552819 48 H 9.734349 8.808968 4.626268 10.970954 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868470 0.000000 23 C 5.043331 8.835295 0.000000 24 C 7.775652 2.538227 9.791868 0.000000 25 C 2.087990 7.680925 5.595091 7.925376 0.000000 26 C 8.844712 3.029946 11.092074 1.398755 9.069920 27 C 7.889184 3.766723 9.742776 1.398227 7.678665 28 C 9.864784 4.410950 12.192869 2.419302 9.875420 29 C 9.015194 4.948610 10.974841 2.418631 8.610363 30 C 9.945653 5.212611 12.144156 2.795255 9.669852 31 C 11.167792 6.623553 13.418107 4.229659 10.739262 32 H 4.940920 4.218815 4.815517 5.690456 6.035512 33 H 3.203841 3.832656 6.120534 4.605621 3.871773 34 H 2.648080 4.578722 5.108107 5.994935 4.136967 35 H 6.393212 4.854223 5.749668 4.886783 6.519108 36 H 6.153604 5.777895 4.341764 6.391554 6.577657 37 H 7.003257 4.628230 5.943324 5.360815 7.591879 38 H 3.702630 5.675479 5.133687 5.598725 3.171081 39 H 4.708129 7.286804 3.369637 7.427938 4.306944 40 H 4.986917 8.486814 2.159289 9.959130 6.266776 41 H 5.781259 9.433178 2.138943 9.846520 5.544530 42 H 1.080659 6.923216 5.139302 8.155093 3.146953 43 H 7.607657 1.079181 9.805848 2.942457 8.489457 44 H 3.132015 8.509058 6.182842 8.500626 1.080530 45 H 9.029509 2.734911 11.337366 2.159060 9.482380 46 H 7.255329 4.024905 8.833424 2.140990 6.933367 47 H 10.735314 5.073704 13.185219 3.402322 10.807202 48 H 9.313664 5.888647 11.124703 3.401640 8.674744 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809173 6.133870 8.073754 7.511008 8.384840 33 H 5.709601 4.866075 6.793978 6.099913 6.965696 34 H 7.037281 6.422618 8.245265 7.725855 8.553182 35 H 6.208857 4.685989 7.148628 5.868618 7.006723 36 H 7.673271 6.362475 8.730087 7.598737 8.701648 37 H 6.500603 5.568202 7.600415 6.816579 7.742323 38 H 6.934398 5.214782 7.774898 6.282912 7.495171 39 H 8.815340 7.018250 9.696793 8.090654 9.378240 40 H 11.126212 10.208068 12.358853 11.536315 12.551052 41 H 11.224220 9.494974 12.156485 10.573953 11.864482 42 H 9.154321 8.433527 10.255833 9.616149 10.469729 43 H 2.921028 4.307774 4.254802 5.307916 5.290328 44 H 9.644683 8.103541 10.338607 8.912506 10.006132 45 H 1.084067 3.396514 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282734 3.277213 0.000000 34 H 9.915842 2.613042 1.778631 0.000000 35 H 8.253178 3.057151 4.231616 4.726586 0.000000 36 H 9.984724 2.502766 4.713977 4.540451 1.774279 37 H 9.057419 2.480726 4.851977 4.875155 1.772862 38 H 8.660197 4.038193 2.586023 3.467531 3.459950 39 H 10.528910 4.291891 4.529120 4.591823 3.529982 40 H 13.912164 4.480253 6.133129 4.639570 6.470642 41 H 13.013100 5.771302 6.598839 6.124998 5.566019 42 H 11.739027 4.899335 3.588766 2.548360 6.825090 43 H 6.630667 5.153879 4.677149 5.364075 5.908650 44 H 10.977113 6.968152 4.766742 5.188991 7.119652 45 H 4.581283 6.841819 5.931489 7.069544 6.667480 46 H 4.598916 5.560689 4.360125 5.905344 3.838128 47 H 2.670946 8.953416 7.691499 9.091756 8.164354 48 H 2.672875 8.037533 6.577104 8.241405 6.090539 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971633 4.804889 0.000000 39 H 3.128707 4.680007 2.435965 0.000000 40 H 4.990804 6.172182 6.056489 4.945695 0.000000 41 H 4.505571 6.271618 4.790538 2.501493 4.290932 42 H 6.420823 7.176795 4.530122 5.371961 4.624111 43 H 6.813195 5.588198 6.670868 8.347797 9.325426 44 H 7.261052 8.340701 3.696198 4.694890 7.081776 45 H 7.979185 6.701674 7.471988 9.321999 11.165789 46 H 5.535934 4.965318 4.288061 5.996055 9.448506 47 H 9.713275 8.508940 8.810438 10.755621 13.263519 48 H 7.846808 7.236336 6.354698 8.060401 11.875627 41 42 43 44 45 41 H 0.000000 42 H 6.240459 0.000000 43 H 10.477863 7.589847 0.000000 44 H 5.812857 4.161989 9.319734 0.000000 45 H 11.661212 9.215416 2.264176 10.139530 0.000000 46 H 8.474610 7.866708 4.773326 7.332960 4.286454 47 H 13.207987 11.078417 4.708022 11.277729 2.455120 48 H 10.516639 10.006851 6.327830 8.855351 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995418690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000001149 -0.000000642 2 9 0.000000079 -0.000000850 -0.000000296 3 9 -0.000000020 0.000000177 -0.000000085 4 8 -0.000000043 0.000000382 -0.000000007 5 7 -0.000000042 -0.000000523 0.000000893 6 7 0.000000161 0.000000019 -0.000000658 7 7 0.000000044 0.000000165 0.000001054 8 7 -0.000000525 -0.000000435 0.000001487 9 7 0.000000053 0.000001051 -0.000000052 10 6 0.000000039 -0.000000011 -0.000000010 11 6 -0.000000004 -0.000000241 -0.000000366 12 6 -0.000000032 -0.000000521 0.000000484 13 6 0.000000013 0.000000060 -0.000000053 14 6 0.000000127 0.000000296 -0.000000929 15 6 0.000000102 -0.000000157 -0.000000417 16 6 -0.000000081 -0.000000397 0.000000064 17 6 -0.000000125 0.000000500 0.000000008 18 6 -0.000000059 -0.000000328 -0.000000514 19 6 0.000000249 -0.000000343 0.000000019 20 6 -0.000000056 0.000000605 0.000000066 21 6 -0.000000017 -0.000000509 0.000001262 22 6 0.000000133 -0.000000813 -0.000000514 23 6 -0.000000013 0.000000221 -0.000000168 24 6 0.000000044 0.000000035 -0.000000352 25 6 -0.000000161 0.000000033 0.000001916 26 6 0.000000132 -0.000000270 -0.000000243 27 6 -0.000000024 0.000000447 -0.000000355 28 6 0.000000123 -0.000000075 -0.000000092 29 6 -0.000000165 0.000000792 -0.000000201 30 6 0.000000049 0.000000576 -0.000000315 31 6 -0.000000433 0.000000757 0.000000139 32 1 0.000000176 -0.000000405 -0.000000738 33 1 0.000000001 -0.000000449 0.000000469 34 1 0.000000072 -0.000000846 0.000000279 35 1 0.000000011 0.000000628 -0.000000806 36 1 0.000000096 0.000000480 -0.000000893 37 1 0.000000085 0.000000271 -0.000001278 38 1 -0.000000151 0.000000516 0.000000572 39 1 -0.000000111 0.000000837 0.000000166 40 1 0.000000077 -0.000000677 -0.000000219 41 1 -0.000000135 0.000000951 0.000000115 42 1 0.000000033 -0.000001022 0.000001025 43 1 0.000000174 -0.000001149 -0.000000648 44 1 -0.000000231 0.000000253 0.000001921 45 1 0.000000177 -0.000000554 -0.000000680 46 1 0.000000020 0.000000692 -0.000000092 47 1 0.000000070 -0.000000171 -0.000000368 48 1 -0.000000180 0.000001149 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000531 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 0.000000065 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 202 DE= 3.96D-11 DEPred=-1.06D-11 R=-3.75D+00 Trust test=-3.75D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00327 0.00365 0.00515 0.00695 Eigenvalues --- 0.00995 0.01157 0.01241 0.01586 0.01832 Eigenvalues --- 0.01873 0.02004 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02305 Eigenvalues --- 0.02308 0.02321 0.02386 0.02515 0.02543 Eigenvalues --- 0.02802 0.02977 0.03369 0.03986 0.04979 Eigenvalues --- 0.05199 0.05330 0.05495 0.05612 0.05690 Eigenvalues --- 0.05863 0.06214 0.06609 0.06851 0.07891 Eigenvalues --- 0.08531 0.08769 0.09222 0.09465 0.12750 Eigenvalues --- 0.14256 0.15494 0.15936 0.15988 0.16003 Eigenvalues --- 0.16004 0.16006 0.16023 0.16029 0.16039 Eigenvalues --- 0.16097 0.16175 0.16249 0.17057 0.17884 Eigenvalues --- 0.18281 0.19953 0.21946 0.22025 0.22258 Eigenvalues --- 0.22943 0.23189 0.23445 0.24180 0.24263 Eigenvalues --- 0.24560 0.24904 0.24953 0.25142 0.25456 Eigenvalues --- 0.25759 0.26047 0.26524 0.27444 0.28008 Eigenvalues --- 0.29002 0.29441 0.29890 0.31069 0.32271 Eigenvalues --- 0.32847 0.33101 0.34501 0.34645 0.34722 Eigenvalues --- 0.34796 0.34974 0.35128 0.35274 0.35489 Eigenvalues --- 0.35547 0.35597 0.35640 0.35681 0.35732 Eigenvalues --- 0.35899 0.35945 0.36095 0.36124 0.36608 Eigenvalues --- 0.38439 0.41386 0.42956 0.43071 0.43126 Eigenvalues --- 0.43679 0.44724 0.45896 0.46543 0.46965 Eigenvalues --- 0.47379 0.47559 0.47978 0.48181 0.49223 Eigenvalues --- 0.49742 0.50092 0.51632 0.52448 0.53113 Eigenvalues --- 0.54026 0.55392 0.56776 0.59746 0.63889 Eigenvalues --- 0.66513 0.74069 1.31360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.40257940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55040740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79979 -0.00000 0.00000 0.00001 0.00001 -2.79978 D6 -0.71854 0.00000 0.00000 0.00001 0.00001 -0.71853 D7 1.40386 -0.00000 0.00000 0.00001 0.00001 1.40387 D8 3.11045 -0.00000 0.00000 -0.00001 -0.00001 3.11045 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 0.00000 -0.00002 -0.00002 -0.99011 D11 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0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000027 0.000004 NO Predicted change in Energy=-2.589638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759749 2.566664 2 9 0 -3.543445 -1.055007 1.754651 3 9 0 -7.013408 -1.082254 -1.381404 4 8 0 -0.862330 0.244479 -1.287214 5 7 0 -2.099022 2.037833 0.691481 6 7 0 1.536900 -1.035411 0.247051 7 7 0 -1.809545 2.731372 -0.433522 8 7 0 -3.459851 3.749814 0.707977 9 7 0 8.612170 1.017439 -1.643654 10 6 0 -1.548991 -0.227375 -0.153785 11 6 0 -0.892899 -1.582425 0.254268 12 6 0 -1.400882 0.801088 0.990616 13 6 0 -3.031319 -0.457727 -0.478489 14 6 0 -0.803451 -2.536944 -0.940211 15 6 0 0.470510 -1.411107 0.874468 16 6 0 -3.957856 -0.859279 0.478599 17 6 0 -3.517293 -0.278527 -1.772413 18 6 0 2.641098 -0.992003 1.073310 19 6 0 -5.295856 -1.076199 0.211076 20 6 0 -4.853218 -0.484082 -2.093819 21 6 0 -3.086818 2.660107 1.352020 22 6 0 2.395868 -1.350553 2.367407 23 6 0 -5.720541 -0.879300 -1.091545 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745241 -0.378289 26 6 0 5.119439 -0.637648 1.247366 27 6 0 3.985954 -0.089362 -0.805801 28 6 0 6.322553 -0.229869 0.699570 29 6 0 5.185186 0.320048 -1.363219 30 6 0 6.361198 0.252946 -0.611902 31 6 0 7.606798 0.676026 -1.183743 32 1 0 -1.543584 -2.021498 1.015021 33 1 0 -0.341145 1.025305 1.121040 34 1 0 -1.805785 0.414225 1.924122 35 1 0 -0.140026 -2.123286 -1.698986 36 1 0 -1.788613 -2.697630 -1.382195 37 1 0 -0.408850 -3.503378 -0.619116 38 1 0 -1.035537 1.201915 -1.363739 39 1 0 -2.814125 0.022688 -2.538477 40 1 0 -5.978577 -1.386710 0.991357 41 1 0 -5.223748 -0.343249 -3.101749 42 1 0 -3.491587 2.291185 2.283622 43 1 0 3.081604 -1.391265 3.199717 44 1 0 -2.680972 4.504528 -1.146563 45 1 0 5.108601 -1.019385 2.261940 46 1 0 3.068356 -0.041296 -1.378724 47 1 0 7.236040 -0.286090 1.280162 48 1 0 5.216736 0.693695 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098633 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122242 4.781451 7 N 5.972415 4.704378 6.520921 2.794753 1.352932 8 N 7.172580 4.918213 6.351548 4.797424 2.187009 9 N 9.349650 12.790719 15.768201 9.512658 11.010163 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355015 2.390540 3.840854 12 C 3.691035 2.935884 6.377609 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118979 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031551 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222280 9.962090 4.401701 5.638655 19 C 6.514867 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970966 3.764663 6.074124 4.212975 1.341372 22 C 1.717605 5.978148 10.132128 5.149391 5.873152 23 C 7.476087 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597605 11.121870 5.186148 6.576429 25 C 7.105468 5.327733 6.582118 4.035828 2.089622 26 C 4.709789 8.687755 12.422321 6.556203 7.718379 27 C 4.970124 8.011257 11.059074 4.883551 6.617684 28 C 6.082373 9.956504 13.524233 7.469596 8.721552 29 C 6.287467 9.370213 12.278945 6.048466 7.760945 30 C 6.764311 10.267097 13.463097 7.255031 8.744138 31 C 8.194884 11.660127 14.726881 8.480747 9.978673 32 H 2.772961 2.341069 6.045164 3.301370 4.109910 33 H 3.318810 3.870903 7.431226 2.584764 2.073611 34 H 3.408565 2.281847 6.347069 3.351357 2.059489 35 H 4.370558 4.965087 6.959021 2.509500 5.183329 36 H 4.781764 3.951892 5.468813 3.085940 5.178908 37 H 3.809004 4.631953 7.075529 3.833854 5.939644 38 H 5.231716 4.594307 6.399428 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873605 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460958 42 H 5.864608 3.388140 6.100469 4.883939 2.130337 43 H 2.453821 6.789151 11.090150 6.193773 6.699914 44 H 8.045492 6.330034 7.073704 4.634140 3.130760 45 H 4.441693 8.666979 12.657844 7.060160 7.985158 46 H 4.893055 7.386580 10.135362 3.942123 5.942249 47 H 6.784520 10.817286 14.517733 8.512140 9.637974 48 H 7.108815 9.843571 12.398712 6.192859 8.047507 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933856 2.250279 0.000000 9 N 7.605814 10.630811 12.598799 0.000000 10 C 3.215014 2.983341 4.495782 10.344973 0.000000 11 C 2.490622 4.463423 5.935308 10.035325 1.559848 12 C 3.543470 2.433346 3.607524 10.356032 1.545744 13 C 4.661411 3.415422 4.392578 11.794260 1.534859 14 C 3.023480 5.387403 7.021133 10.088726 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556739 16 C 5.502452 4.282520 4.641591 12.885324 2.569405 17 C 5.495087 3.710596 4.731086 12.199180 2.548880 18 C 1.379797 5.995189 7.735624 6.861010 4.432523 19 C 6.832972 5.202640 5.187314 14.186491 3.859096 20 C 6.827682 4.728601 5.264733 13.556323 3.840253 21 C 6.021344 2.196512 1.319623 12.187647 3.601377 22 C 2.309339 6.495599 7.940837 7.767780 4.814545 23 C 7.381508 5.363379 5.456894 14.468208 4.325070 24 C 2.456619 6.692315 8.566938 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659574 4.129270 26 C 3.740779 7.885842 9.651165 4.826643 6.826383 27 C 2.828670 6.456233 8.512980 4.829998 5.574925 28 C 4.874028 8.728338 10.560937 3.505542 7.917666 29 C 4.211916 7.456882 9.528370 3.508449 6.863785 30 C 5.066707 8.540226 10.508243 2.591493 7.937989 31 C 6.466827 9.667202 11.640339 1.157089 9.257722 32 H 3.324383 4.975820 6.088875 10.928999 2.141264 33 H 2.921894 2.735603 4.161718 9.370456 2.157146 34 H 4.010929 3.305702 3.916771 11.028448 2.189815 35 H 2.789734 5.287381 7.162961 9.298825 2.822641 36 H 4.059119 5.511304 6.980787 11.047460 2.769217 37 H 3.259915 6.392848 7.979886 10.142301 3.499807 38 H 3.770637 1.950290 4.081801 9.653530 1.941776 39 H 5.273534 3.574491 4.984767 11.504367 2.711061 40 H 7.560410 6.030730 5.727842 15.020424 4.719814 41 H 7.576273 5.313145 5.863320 13.978918 4.712511 42 H 6.363925 3.225817 2.147385 12.788544 4.007215 43 H 3.351265 7.356623 8.685051 7.736101 5.834640 44 H 7.100953 2.100451 2.148387 11.829706 4.965672 45 H 4.100864 8.318320 9.928668 5.628261 7.126468 46 H 2.444743 5.689905 7.832262 5.650219 4.780690 47 H 5.840291 9.688364 11.446310 3.484483 8.901484 48 H 4.840822 7.570363 9.703608 3.489457 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862195 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900757 2.535537 3.615900 6.121881 5.427470 22 C 3.916007 4.576070 6.192788 4.752210 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530790 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221151 6.572850 6.157396 26 C 6.166608 6.682100 8.333415 6.593439 4.727560 27 C 5.211160 5.747871 7.034554 5.380253 4.114445 28 C 7.354621 7.797374 9.430518 7.667556 5.972631 29 C 6.571057 7.010581 8.300521 6.648692 5.498392 30 C 7.532646 7.944710 9.420310 7.695678 6.299093 31 C 8.911415 9.267242 10.721581 9.006373 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758330 1.088596 2.834568 4.233022 3.100828 35 H 2.162071 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755747 39 H 3.750590 3.880420 2.126387 3.626152 4.949020 40 H 5.142541 5.073633 3.421957 5.642333 6.450193 41 H 5.617353 5.715878 3.420722 5.387353 7.026749 42 H 5.086876 2.874595 3.923980 6.397655 5.602758 43 H 4.950645 5.457034 7.195035 5.791825 3.496425 44 H 6.496963 4.463366 5.019266 7.290404 7.000796 45 H 6.353406 6.877773 8.607190 6.892686 4.856996 46 H 4.553382 5.128106 6.179796 4.627250 3.701629 47 H 8.295336 8.709892 10.418300 8.638855 6.870418 48 H 7.031991 7.427445 8.542410 6.982357 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729296 4.310796 6.798869 4.487938 4.987975 22 C 6.646710 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249584 9.165303 25 C 4.861950 4.345265 7.250923 5.529776 5.066681 26 C 9.112486 9.156483 2.509589 10.475905 10.518601 27 C 8.083723 7.567618 2.480818 9.389350 8.941239 28 C 10.302029 10.145721 3.778048 11.659431 11.522392 29 C 9.400975 8.732633 3.759061 10.690190 10.097027 30 C 10.435953 9.960614 4.269541 11.761412 11.335890 31 C 11.783962 11.180479 5.703927 13.095582 12.546955 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742157 34 H 2.888384 4.132014 4.740899 4.163711 5.122270 35 H 4.573337 3.848955 4.086573 5.597080 5.005702 36 H 3.398191 2.998777 5.344249 4.179510 3.846818 37 H 4.559790 4.625168 4.298080 5.519352 5.571652 38 H 4.022769 2.918533 4.926473 5.081354 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660729 4.801614 7.060736 4.346275 5.358930 43 H 7.565811 8.337009 2.207954 8.900173 9.581540 44 H 5.748218 4.895788 7.966437 6.310730 5.522877 45 H 9.241568 9.551489 2.739008 10.604810 10.885634 46 H 7.313440 6.601670 2.664370 8.576627 7.966100 47 H 11.237186 11.178213 4.653450 12.602208 12.552813 48 H 9.734357 8.808968 4.626269 10.970959 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868497 0.000000 23 C 5.043303 8.835299 0.000000 24 C 7.775667 2.538227 9.791867 0.000000 25 C 2.087989 7.680939 5.595090 7.925377 0.000000 26 C 8.844704 3.029944 11.092072 1.398755 9.069894 27 C 7.889226 3.766726 9.742777 1.398227 7.678698 28 C 9.864782 4.410949 12.192866 2.419302 9.875398 29 C 9.015235 4.948614 10.974840 2.418631 8.610395 30 C 9.945674 5.212613 12.144153 2.795255 9.669856 31 C 11.167815 6.623555 13.418103 4.229659 10.739268 32 H 4.940908 4.218814 4.815517 5.690457 6.035508 33 H 3.203849 3.832672 6.120535 4.605625 3.871772 34 H 2.648081 4.578736 5.108108 5.994940 4.136968 35 H 6.393205 4.854217 5.749663 4.886784 6.519109 36 H 6.153585 5.777889 4.341757 6.391555 6.577655 37 H 7.003245 4.628219 5.943319 5.360818 7.591877 38 H 3.702624 5.675481 5.133693 5.598718 3.171079 39 H 4.708111 7.286804 3.369636 7.427933 4.306945 40 H 4.986891 8.486822 2.159289 9.959133 6.266773 41 H 5.781235 9.433179 2.138943 9.846516 5.544532 42 H 1.080659 6.923250 5.139257 8.155115 3.146952 43 H 7.607696 1.079181 9.805855 2.942459 8.489481 44 H 3.132014 8.509069 6.182848 8.500622 1.080530 45 H 9.029481 2.734907 11.337363 2.159061 9.482332 46 H 7.255392 4.024909 8.833427 2.140989 6.933428 47 H 10.735299 5.073702 13.185214 3.402323 10.807165 48 H 9.313722 5.888650 11.124703 3.401640 8.674797 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709584 4.866106 6.793966 6.099940 6.965704 34 H 7.037269 6.422641 8.245257 7.725876 8.553189 35 H 6.208871 4.685973 7.148639 5.868603 7.006721 36 H 7.673284 6.362461 8.730098 7.598724 8.701647 37 H 6.500626 5.568182 7.600433 6.816561 7.742323 38 H 6.934378 5.214793 7.774879 6.282921 7.495165 39 H 8.815332 7.018248 9.696784 8.090651 9.378233 40 H 11.126212 10.208074 12.358853 11.536320 12.551054 41 H 11.224214 9.494970 12.156478 10.573947 11.864475 42 H 9.154324 8.433573 10.255841 9.616196 10.469758 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644650 8.103570 10.338578 8.912534 10.006131 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282742 3.277210 0.000000 34 H 9.915850 2.613037 1.778631 0.000000 35 H 8.253175 3.057151 4.231621 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540448 1.774279 37 H 9.057418 2.480725 4.851979 4.875152 1.772862 38 H 8.660191 4.038193 2.586020 3.467530 3.459955 39 H 10.528902 4.291891 4.529121 4.591824 3.529979 40 H 13.912166 4.480255 6.133129 4.639571 6.470639 41 H 13.013092 5.771302 6.598841 6.125000 5.566013 42 H 11.739058 4.899316 3.588778 2.548361 6.825077 43 H 6.630671 5.153877 4.677170 5.364094 5.908642 44 H 10.977113 6.968150 4.766739 5.188991 7.119655 45 H 4.581282 6.841827 5.931454 7.069518 6.667505 46 H 4.598915 5.560684 4.360178 5.905382 3.838094 47 H 2.670947 8.953420 7.691477 9.091739 8.164372 48 H 2.672875 8.037528 6.577145 8.241436 6.090514 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128705 4.680004 2.435972 0.000000 40 H 4.990797 6.172177 6.056492 4.945695 0.000000 41 H 4.505566 6.271613 4.790545 2.501493 4.290932 42 H 6.420794 7.176776 4.530114 5.371934 4.624066 43 H 6.813187 5.588182 6.670875 8.347800 9.325436 44 H 7.261054 8.340701 3.696197 4.694895 7.081779 45 H 7.979209 6.701714 7.471958 9.321991 11.165788 46 H 5.535907 4.965277 4.288093 5.996058 9.448515 47 H 9.713291 8.508968 8.810412 10.755611 13.263517 48 H 7.846786 7.236306 6.354719 8.060399 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477867 7.589895 0.000000 44 H 5.812865 4.161989 9.319754 0.000000 45 H 11.661207 9.215399 2.264163 10.139475 0.000000 46 H 8.474608 7.866771 4.773333 7.333020 4.286455 47 H 13.207980 11.078414 4.708019 11.277683 2.455119 48 H 10.516633 10.006912 6.327838 8.855403 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992830471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000000894 -0.000000820 2 9 0.000000160 -0.000000857 -0.000000098 3 9 -0.000000033 0.000000213 -0.000000068 4 8 -0.000000120 0.000000478 0.000000187 5 7 -0.000000115 -0.000000196 0.000000697 6 7 0.000000106 -0.000000066 -0.000000283 7 7 -0.000000278 0.000000107 0.000001380 8 7 -0.000000015 -0.000000223 0.000001839 9 7 -0.000000143 0.000001051 0.000000062 10 6 0.000000006 -0.000000037 0.000000189 11 6 0.000000172 -0.000000011 -0.000000536 12 6 0.000000084 -0.000000472 0.000000359 13 6 0.000000073 0.000000060 -0.000000185 14 6 0.000000039 0.000000295 -0.000000944 15 6 -0.000000043 -0.000000443 -0.000000442 16 6 0.000000190 -0.000000363 -0.000000126 17 6 -0.000000093 0.000000531 0.000000079 18 6 0.000000369 -0.000000244 -0.000000461 19 6 -0.000000241 -0.000000350 -0.000000297 20 6 -0.000000094 0.000000564 0.000000118 21 6 -0.000000021 -0.000000890 0.000001187 22 6 0.000000169 -0.000000769 -0.000000752 23 6 0.000000114 0.000000163 -0.000000030 24 6 -0.000000094 -0.000000066 -0.000000375 25 6 -0.000000105 -0.000000310 0.000001366 26 6 0.000000048 -0.000000226 -0.000000600 27 6 0.000000010 0.000000515 -0.000000071 28 6 0.000000012 0.000000065 -0.000000533 29 6 0.000000016 0.000000753 0.000000066 30 6 -0.000000053 0.000000518 -0.000000099 31 6 -0.000000141 0.000000762 -0.000000025 32 1 0.000000144 -0.000000501 -0.000000655 33 1 -0.000000074 -0.000000462 0.000000454 34 1 0.000000035 -0.000000842 0.000000279 35 1 0.000000031 0.000000663 -0.000000788 36 1 0.000000038 0.000000436 -0.000000951 37 1 0.000000149 0.000000175 -0.000001312 38 1 -0.000000084 0.000000499 0.000000526 39 1 -0.000000136 0.000000840 0.000000208 40 1 0.000000134 -0.000000667 -0.000000207 41 1 -0.000000112 0.000000954 0.000000166 42 1 -0.000000063 -0.000001024 0.000001147 43 1 0.000000254 -0.000001082 -0.000000598 44 1 -0.000000309 0.000000387 0.000001893 45 1 0.000000149 -0.000000728 -0.000000508 46 1 -0.000000079 0.000000705 -0.000000134 47 1 0.000000049 -0.000000202 -0.000000403 48 1 -0.000000154 0.000001191 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000061 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 119 203 DE= -3.09D-11 DEPred=-2.59D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00171 0.00327 0.00365 0.00517 0.00695 Eigenvalues --- 0.00989 0.01160 0.01243 0.01587 0.01835 Eigenvalues --- 0.01873 0.02002 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02267 0.02275 0.02306 Eigenvalues --- 0.02308 0.02321 0.02386 0.02518 0.02543 Eigenvalues --- 0.02799 0.02977 0.03389 0.03986 0.04978 Eigenvalues --- 0.05184 0.05327 0.05495 0.05612 0.05690 Eigenvalues --- 0.05862 0.06215 0.06590 0.06844 0.07904 Eigenvalues --- 0.08530 0.08826 0.09363 0.09476 0.12747 Eigenvalues --- 0.14253 0.15494 0.15957 0.15989 0.16003 Eigenvalues --- 0.16004 0.16011 0.16023 0.16029 0.16040 Eigenvalues --- 0.16103 0.16190 0.16252 0.17065 0.17919 Eigenvalues --- 0.18309 0.19998 0.21931 0.22013 0.22257 Eigenvalues --- 0.22958 0.23190 0.23460 0.24181 0.24262 Eigenvalues --- 0.24578 0.24899 0.24962 0.25143 0.25463 Eigenvalues --- 0.25761 0.26048 0.26521 0.27432 0.28021 Eigenvalues --- 0.29027 0.29446 0.29902 0.31081 0.32292 Eigenvalues --- 0.32835 0.33116 0.34496 0.34644 0.34722 Eigenvalues --- 0.34798 0.34982 0.35129 0.35266 0.35492 Eigenvalues --- 0.35548 0.35599 0.35639 0.35685 0.35734 Eigenvalues --- 0.35900 0.35945 0.36112 0.36125 0.36598 Eigenvalues --- 0.38437 0.41433 0.42955 0.43119 0.43160 Eigenvalues --- 0.43680 0.44730 0.45897 0.46545 0.46962 Eigenvalues --- 0.47380 0.47617 0.47977 0.48179 0.49279 Eigenvalues --- 0.49765 0.50093 0.51641 0.52456 0.53160 Eigenvalues --- 0.54140 0.55471 0.56776 0.59755 0.63933 Eigenvalues --- 0.66505 0.74342 1.31540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.31001336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47585 0.52415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.603077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759737 2.566668 2 9 0 -3.543444 -1.055007 1.754652 3 9 0 -7.013410 -1.082258 -1.381399 4 8 0 -0.862331 0.244473 -1.287217 5 7 0 -2.099020 2.037833 0.691473 6 7 0 1.536900 -1.035416 0.247052 7 7 0 -1.809550 2.731365 -0.433535 8 7 0 -3.459837 3.749824 0.707975 9 7 0 8.612168 1.017448 -1.643648 10 6 0 -1.548992 -0.227379 -0.153787 11 6 0 -0.892899 -1.582428 0.254268 12 6 0 -1.400882 0.801087 0.990611 13 6 0 -3.031320 -0.457731 -0.478490 14 6 0 -0.803450 -2.536948 -0.940209 15 6 0 0.470509 -1.411108 0.874469 16 6 0 -3.957856 -0.859281 0.478600 17 6 0 -3.517295 -0.278533 -1.772414 18 6 0 2.641096 -0.992002 1.073312 19 6 0 -5.295856 -1.076201 0.211078 20 6 0 -4.853220 -0.484088 -2.093817 21 6 0 -3.086806 2.660117 1.352019 22 6 0 2.395864 -1.350542 2.367411 23 6 0 -5.720542 -0.879304 -1.091542 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652977 3.745239 -0.378300 26 6 0 5.119441 -0.637675 1.247358 27 6 0 3.985949 -0.089336 -0.805790 28 6 0 6.322556 -0.229894 0.699563 29 6 0 5.185181 0.320076 -1.363207 30 6 0 6.361196 0.252949 -0.611899 31 6 0 7.606796 0.676032 -1.183739 32 1 0 -1.543584 -2.021500 1.015022 33 1 0 -0.341145 1.025304 1.121034 34 1 0 -1.805785 0.414228 1.924118 35 1 0 -0.140026 -2.123290 -1.698985 36 1 0 -1.788612 -2.697635 -1.382193 37 1 0 -0.408848 -3.503381 -0.619113 38 1 0 -1.035540 1.201908 -1.363746 39 1 0 -2.814127 0.022681 -2.538479 40 1 0 -5.978577 -1.386711 0.991361 41 1 0 -5.223751 -0.343256 -3.101748 42 1 0 -3.491569 2.291201 2.283626 43 1 0 3.081600 -1.391245 3.199723 44 1 0 -2.680972 4.504523 -1.146577 45 1 0 5.108607 -1.019436 2.261923 46 1 0 3.068347 -0.041251 -1.378707 47 1 0 7.236046 -0.286135 1.280147 48 1 0 5.216728 0.693744 -2.380200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415990 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098625 3.575243 6.179239 2.942916 0.000000 6 N 2.557510 5.299352 8.704128 3.122243 4.781452 7 N 5.972409 4.704377 6.520914 2.794750 1.352932 8 N 7.172569 4.918223 6.351565 4.797428 2.187009 9 N 9.349650 12.790716 15.768202 9.512658 11.010155 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691027 2.935884 6.377609 2.405900 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118979 6.393306 2.803602 5.026878 15 C 1.748576 4.124724 7.823435 3.031550 4.304784 16 C 5.218953 1.355860 3.584093 3.730771 3.448747 17 C 6.256456 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222277 9.962090 4.401701 5.638653 19 C 6.514863 2.335384 2.342223 4.862635 4.488624 20 C 7.391054 4.105140 2.351971 4.136255 4.658706 21 C 5.970955 3.764675 6.074138 4.212979 1.341372 22 C 1.717605 5.978143 10.132127 5.149389 5.873146 23 C 7.476084 3.587680 1.340416 4.990329 4.980387 24 C 3.983939 7.597602 11.121870 5.186148 6.576426 25 C 7.105460 5.327737 6.582120 4.035828 2.089622 26 C 4.709789 8.687755 12.422322 6.556207 7.718390 27 C 4.970123 8.011251 11.059073 4.883545 6.617665 28 C 6.082373 9.956504 13.524234 7.469599 8.721559 29 C 6.287466 9.370207 12.278944 6.048461 7.760927 30 C 6.764311 10.267093 13.463097 7.255031 8.744132 31 C 8.194884 11.660123 14.726882 8.480746 9.978666 32 H 2.772961 2.341068 6.045164 3.301370 4.109912 33 H 3.318801 3.870902 7.431226 2.584764 2.073611 34 H 3.408558 2.281848 6.347068 3.351357 2.059488 35 H 4.370562 4.965087 6.959024 2.509498 5.183328 36 H 4.781768 3.951893 5.468816 3.085939 5.178909 37 H 3.809011 4.631953 7.075532 3.833852 5.939644 38 H 5.231713 4.594306 6.399426 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910528 2.573424 2.606446 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460957 42 H 5.864596 3.388158 6.100492 4.883944 2.130337 43 H 2.453822 6.789145 11.090147 6.193770 6.699904 44 H 8.045486 6.330036 7.073703 4.634140 3.130760 45 H 4.441693 8.666982 12.657845 7.060167 7.985180 46 H 4.893054 7.386570 10.135360 3.942111 5.942215 47 H 6.784520 10.817288 14.517735 8.512145 9.637989 48 H 7.108814 9.843563 12.398711 6.192851 8.047479 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630808 12.598782 0.000000 10 C 3.215015 2.983339 4.495787 10.344972 0.000000 11 C 2.490622 4.463421 5.935312 10.035325 1.559848 12 C 3.543471 2.433346 3.607523 10.356027 1.545744 13 C 4.661412 3.415417 4.392589 11.794259 1.534859 14 C 3.023479 5.387399 7.021139 10.088727 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282516 4.641603 12.885322 2.569405 17 C 5.495089 3.710589 4.731097 12.199181 2.548880 18 C 1.379797 5.995190 7.735617 6.861010 4.432523 19 C 6.832972 5.202636 5.187329 14.186490 3.859096 20 C 6.827683 4.728594 5.264747 13.556324 3.840253 21 C 6.021343 2.196512 1.319623 12.187632 3.601382 22 C 2.309339 6.495596 7.940825 7.767779 4.814543 23 C 7.381508 5.363372 5.456910 14.468209 4.325069 24 C 2.456619 6.692316 8.566930 5.386745 5.534372 25 C 6.387550 1.319986 1.353158 11.659564 4.129272 26 C 3.740777 7.885857 9.651171 4.826643 6.826386 27 C 2.828672 6.456216 8.512953 4.829998 5.574920 28 C 4.874027 8.728351 10.560940 3.505541 7.917668 29 C 4.211917 7.456866 9.528342 3.508449 6.863780 30 C 5.066707 8.540225 10.508230 2.591493 7.937988 31 C 6.466827 9.667200 11.640324 1.157089 9.257721 32 H 3.324383 4.975819 6.088882 10.928999 2.141265 33 H 2.921894 2.735606 4.161715 9.370450 2.157146 34 H 4.010930 3.305702 3.916771 11.028444 2.189815 35 H 2.789733 5.287376 7.162965 9.298827 2.822641 36 H 4.059118 5.511300 6.980796 11.047462 2.769218 37 H 3.259913 6.392845 7.979892 10.142302 3.499807 38 H 3.770641 1.950287 4.081803 9.653530 1.941776 39 H 5.273537 3.574483 4.984776 11.504369 2.711062 40 H 7.560409 6.030727 5.727857 15.020422 4.719814 41 H 7.576275 5.313137 5.863334 13.978920 4.712511 42 H 6.363923 3.225817 2.147385 12.788525 4.007223 43 H 3.351265 7.356617 8.685033 7.736099 5.834637 44 H 7.100955 2.100451 2.148387 11.829698 4.965672 45 H 4.100860 8.318347 9.928687 5.628261 7.126474 46 H 2.444747 5.689871 7.832221 5.650219 4.780679 47 H 5.840289 9.688385 11.446321 3.484483 8.901489 48 H 4.840824 7.570335 9.703568 3.489456 7.181945 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507608 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480139 17 C 3.563009 3.644049 1.393744 3.627390 4.918465 18 C 3.675400 4.422623 5.905069 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862196 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165402 21 C 4.900762 2.535537 3.615911 6.121887 5.427469 22 C 3.916007 4.576065 6.192785 4.752212 2.437116 23 C 5.060803 5.081195 2.790246 5.191192 6.517448 24 C 4.939407 5.530788 7.036631 5.330404 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157395 26 C 6.166606 6.682108 8.333417 6.593431 4.727559 27 C 5.211162 5.747857 7.034550 5.380262 4.114446 28 C 7.354620 7.797380 9.430520 7.667550 5.972630 29 C 6.571058 7.010567 8.300517 6.648700 5.498392 30 C 7.532646 7.944706 9.420309 7.695679 6.299093 31 C 8.911415 9.267238 10.721581 9.006375 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579860 34 H 2.758332 1.088596 2.834568 4.233023 3.100827 35 H 2.162070 4.168413 3.552925 1.089489 2.739092 36 H 2.173475 4.245185 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742483 3.769919 3.755748 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142540 5.073633 3.421957 5.642334 6.450191 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086883 2.874595 3.923995 6.397665 5.602756 43 H 4.950646 5.457026 7.195032 5.791829 3.496425 44 H 6.496964 4.463366 5.019267 7.290403 7.000796 45 H 6.353402 6.877789 8.607194 6.892671 4.856993 46 H 4.553385 5.128081 6.179789 4.627267 3.701631 47 H 8.295334 8.709903 10.418304 8.638845 6.870417 48 H 7.031993 7.427425 8.542405 6.982369 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729309 4.310807 6.798862 4.487952 4.987988 22 C 6.646706 7.297452 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798465 1.474481 9.249583 9.165304 25 C 4.861954 4.345266 7.250921 5.529780 5.066683 26 C 9.112487 9.156485 2.509588 10.475906 10.518603 27 C 8.083718 7.567617 2.480818 9.389346 8.941239 28 C 10.302030 10.145724 3.778048 11.659432 11.522394 29 C 9.400971 8.732632 3.759061 10.690187 10.097027 30 C 10.435951 9.960616 4.269541 11.761412 11.335892 31 C 11.783960 11.180480 5.703927 13.095582 12.546956 32 H 2.732619 3.834484 4.309851 3.952146 4.793976 33 H 4.128557 4.489985 3.600772 5.458343 5.742156 34 H 2.888383 4.132013 4.740897 4.163710 5.122269 35 H 4.573337 3.848957 4.086573 5.597081 5.005704 36 H 3.398192 2.998779 5.344250 4.179512 3.846820 37 H 4.559791 4.625170 4.298080 5.519354 5.571654 38 H 4.022768 2.918531 4.926474 5.081353 4.236775 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660749 4.801630 7.060727 4.346298 5.358949 43 H 7.565806 8.337007 2.207954 8.900169 9.581538 44 H 5.748219 4.895787 7.966436 6.310731 5.522876 45 H 9.241571 9.551492 2.739007 10.604812 10.885636 46 H 7.313432 6.601666 2.664370 8.576622 7.966098 47 H 11.237189 11.178217 4.653450 12.602210 12.552816 48 H 9.734351 8.808966 4.626268 10.970955 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868485 0.000000 23 C 5.043317 8.835297 0.000000 24 C 7.775658 2.538227 9.791867 0.000000 25 C 2.087990 7.680932 5.595093 7.925374 0.000000 26 C 8.844709 3.029945 11.092073 1.398755 9.069906 27 C 7.889201 3.766724 9.742775 1.398227 7.678676 28 C 9.864784 4.410950 12.192867 2.419302 9.875407 29 C 9.015210 4.948612 10.974839 2.418631 8.610372 30 C 9.945661 5.212612 12.144153 2.795255 9.669849 31 C 11.167801 6.623554 13.418104 4.229659 10.739260 32 H 4.940914 4.218814 4.815517 5.690457 6.035510 33 H 3.203845 3.832665 6.120535 4.605622 3.871772 34 H 2.648080 4.578731 5.108107 5.994938 4.136968 35 H 6.393208 4.854220 5.749665 4.886784 6.519108 36 H 6.153594 5.777892 4.341760 6.391555 6.577656 37 H 7.003251 4.628224 5.943321 5.360817 7.591878 38 H 3.702627 5.675479 5.133691 5.598720 3.171079 39 H 4.708119 7.286804 3.369636 7.427935 4.306945 40 H 4.986905 8.486818 2.159289 9.959131 6.266777 41 H 5.781247 9.433179 2.138943 9.846518 5.544533 42 H 1.080659 6.923235 5.139279 8.155104 3.146953 43 H 7.607679 1.079181 9.805852 2.942458 8.489469 44 H 3.132015 8.509063 6.182848 8.500621 1.080530 45 H 9.029498 2.734910 11.337365 2.159060 9.482357 46 H 7.255355 4.024906 8.833424 2.140989 6.933389 47 H 10.735308 5.073703 13.185217 3.402322 10.807183 48 H 9.313687 5.888648 11.124702 3.401640 8.674762 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384840 33 H 5.709593 4.866088 6.793973 6.099924 6.965699 34 H 7.037277 6.422628 8.245263 7.725864 8.553185 35 H 6.208863 4.685982 7.148632 5.868612 7.006722 36 H 7.673277 6.362469 8.730092 7.598732 8.701648 37 H 6.500613 5.568195 7.600423 6.816572 7.742323 38 H 6.934387 5.214784 7.774888 6.282913 7.495166 39 H 8.815336 7.018247 9.696788 8.090651 9.378235 40 H 11.126212 10.208070 12.358853 11.536316 12.551053 41 H 11.224216 9.494970 12.156480 10.573949 11.864477 42 H 9.154325 8.433547 10.255838 9.616169 10.469743 43 H 2.921026 4.307777 4.254801 5.307919 5.290329 44 H 9.644665 8.103549 10.338590 8.912513 10.006126 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282737 3.277211 0.000000 34 H 9.915845 2.613040 1.778631 0.000000 35 H 8.253177 3.057151 4.231619 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540449 1.774279 37 H 9.057419 2.480725 4.851978 4.875154 1.772862 38 H 8.660191 4.038193 2.586022 3.467530 3.459952 39 H 10.528904 4.291891 4.529121 4.591823 3.529980 40 H 13.912164 4.480254 6.133129 4.639570 6.470640 41 H 13.013095 5.771302 6.598840 6.124998 5.566015 42 H 11.739041 4.899326 3.588772 2.548361 6.825083 43 H 6.630669 5.153878 4.677161 5.364087 5.908646 44 H 10.977107 6.968151 4.766741 5.188991 7.119653 45 H 4.581282 6.841823 5.931474 7.069535 6.667491 46 H 4.598915 5.560687 4.360147 5.905360 3.838115 47 H 2.670946 8.953418 7.691489 9.091750 8.164362 48 H 2.672875 8.037530 6.577121 8.241418 6.090529 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128706 4.680006 2.435969 0.000000 40 H 4.990800 6.172179 6.056491 4.945695 0.000000 41 H 4.505568 6.271615 4.790542 2.501493 4.290932 42 H 6.420808 7.176786 4.530117 5.371946 4.624089 43 H 6.813191 5.588189 6.670871 8.347799 9.325432 44 H 7.261054 8.340701 3.696197 4.694893 7.081781 45 H 7.979196 6.701691 7.471974 9.321995 11.165790 46 H 5.535923 4.965301 4.288072 5.996055 9.448509 47 H 9.713282 8.508953 8.810425 10.755615 13.263518 48 H 7.846799 7.236324 6.354704 8.060398 11.875629 41 42 43 44 45 41 H 0.000000 42 H 6.240439 0.000000 43 H 10.477865 7.589874 0.000000 44 H 5.812864 4.161989 9.319744 0.000000 45 H 11.661209 9.215412 2.264170 10.139504 0.000000 46 H 8.474608 7.866735 4.773329 7.332981 4.286454 47 H 13.207983 11.078418 4.708021 11.277705 2.455120 48 H 10.516634 10.006876 6.327834 8.855367 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994262462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3039 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000001073 -0.000000636 2 9 0.000000103 -0.000000840 -0.000000247 3 9 -0.000000037 0.000000195 -0.000000086 4 8 -0.000000050 0.000000399 0.000000070 5 7 -0.000000146 -0.000000542 0.000001062 6 7 0.000000133 0.000000061 -0.000000489 7 7 0.000000121 0.000000204 0.000001140 8 7 -0.000000164 -0.000000571 0.000001528 9 7 -0.000000151 0.000000995 0.000000045 10 6 0.000000015 -0.000000019 0.000000010 11 6 0.000000008 -0.000000146 -0.000000496 12 6 0.000000032 -0.000000502 0.000000415 13 6 -0.000000017 0.000000033 -0.000000003 14 6 0.000000088 0.000000299 -0.000000933 15 6 0.000000188 -0.000000254 -0.000000491 16 6 -0.000000021 -0.000000390 -0.000000055 17 6 -0.000000075 0.000000521 0.000000053 18 6 -0.000000078 -0.000000317 -0.000000482 19 6 0.000000137 -0.000000331 -0.000000095 20 6 -0.000000105 0.000000590 0.000000049 21 6 -0.000000104 -0.000000503 0.000001108 22 6 0.000000173 -0.000000846 -0.000000576 23 6 0.000000019 0.000000169 -0.000000039 24 6 0.000000030 -0.000000001 -0.000000348 25 6 -0.000000434 0.000000124 0.000001795 26 6 0.000000128 -0.000000200 -0.000000354 27 6 -0.000000052 0.000000439 -0.000000287 28 6 0.000000017 -0.000000007 -0.000000143 29 6 -0.000000167 0.000000714 -0.000000162 30 6 -0.000000072 0.000000516 -0.000000179 31 6 0.000000039 0.000000887 -0.000000084 32 1 0.000000151 -0.000000458 -0.000000681 33 1 0.000000024 -0.000000447 0.000000460 34 1 0.000000043 -0.000000845 0.000000285 35 1 0.000000024 0.000000653 -0.000000791 36 1 0.000000063 0.000000460 -0.000000918 37 1 0.000000117 0.000000225 -0.000001290 38 1 -0.000000121 0.000000508 0.000000558 39 1 -0.000000093 0.000000856 0.000000158 40 1 0.000000109 -0.000000669 -0.000000233 41 1 -0.000000131 0.000000958 0.000000115 42 1 -0.000000001 -0.000001048 0.000001022 43 1 0.000000187 -0.000001135 -0.000000655 44 1 -0.000000233 0.000000272 0.000001924 45 1 0.000000147 -0.000000557 -0.000000585 46 1 -0.000000017 0.000000624 -0.000000127 47 1 0.000000076 -0.000000110 -0.000000357 48 1 -0.000000142 0.000001108 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000087 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 119 204 DE= 1.82D-11 DEPred=-2.60D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00326 0.00336 0.00374 0.00517 0.00695 Eigenvalues --- 0.01012 0.01172 0.01240 0.01586 0.01833 Eigenvalues --- 0.01877 0.02008 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02322 0.02387 0.02515 0.02543 Eigenvalues --- 0.02830 0.02976 0.03366 0.03987 0.04979 Eigenvalues --- 0.05222 0.05342 0.05495 0.05612 0.05690 Eigenvalues --- 0.05864 0.06213 0.06627 0.06850 0.07889 Eigenvalues --- 0.08532 0.08712 0.09107 0.09465 0.12756 Eigenvalues --- 0.14253 0.15494 0.15893 0.15988 0.16003 Eigenvalues --- 0.16004 0.16004 0.16022 0.16029 0.16039 Eigenvalues --- 0.16082 0.16153 0.16249 0.17035 0.17882 Eigenvalues --- 0.18256 0.19954 0.21959 0.22036 0.22260 Eigenvalues --- 0.22944 0.23187 0.23433 0.24172 0.24265 Eigenvalues --- 0.24554 0.24907 0.24948 0.25131 0.25450 Eigenvalues --- 0.25760 0.26048 0.26527 0.27445 0.27968 Eigenvalues --- 0.29006 0.29443 0.29891 0.31010 0.32252 Eigenvalues --- 0.32829 0.33097 0.34496 0.34645 0.34722 Eigenvalues --- 0.34797 0.34976 0.35129 0.35275 0.35491 Eigenvalues --- 0.35547 0.35596 0.35638 0.35681 0.35733 Eigenvalues --- 0.35899 0.35945 0.36083 0.36123 0.36585 Eigenvalues --- 0.38435 0.41360 0.42932 0.43066 0.43126 Eigenvalues --- 0.43679 0.44729 0.45899 0.46544 0.46960 Eigenvalues --- 0.47380 0.47518 0.47974 0.48182 0.49162 Eigenvalues --- 0.49748 0.50093 0.51626 0.52458 0.53112 Eigenvalues --- 0.54024 0.55339 0.56771 0.59742 0.63873 Eigenvalues --- 0.66521 0.73989 1.31295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.06966001D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.26375373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 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1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 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2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00001 0.00001 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02254 -0.00000 0.00000 -0.00008 -0.00008 -3.02261 D90 0.12001 -0.00000 0.00000 -0.00008 -0.00008 0.11993 D91 0.12576 -0.00000 0.00000 -0.00008 -0.00008 0.12568 D92 -3.01488 -0.00000 0.00000 -0.00009 -0.00009 -3.01496 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D102 0.01528 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00001 -0.00001 0.00575 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13583 0.00000 0.00000 0.00001 0.00001 3.13584 D106 -0.00429 -0.00000 0.00000 0.00001 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00001 0.00001 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.368161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739666 -1.759767 2.566657 2 9 0 -3.543448 -1.055010 1.754649 3 9 0 -7.013405 -1.082248 -1.381412 4 8 0 -0.862329 0.244489 -1.287208 5 7 0 -2.099026 2.037832 0.691494 6 7 0 1.536901 -1.035405 0.247051 7 7 0 -1.809539 2.731382 -0.433500 8 7 0 -3.459869 3.749803 0.707984 9 7 0 8.612173 1.017425 -1.643665 10 6 0 -1.548991 -0.227371 -0.153782 11 6 0 -0.892898 -1.582422 0.254267 12 6 0 -1.400885 0.801087 0.990625 13 6 0 -3.031318 -0.457722 -0.478489 14 6 0 -0.803451 -2.536937 -0.940214 15 6 0 0.470512 -1.411107 0.874466 16 6 0 -3.957856 -0.859278 0.478596 17 6 0 -3.517290 -0.278518 -1.772413 18 6 0 2.641100 -0.992005 1.073308 19 6 0 -5.295856 -1.076198 0.211070 20 6 0 -4.853214 -0.484071 -2.093821 21 6 0 -3.086836 2.660094 1.352024 22 6 0 2.395872 -1.350568 2.367401 23 6 0 -5.720539 -0.879294 -1.091551 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652983 3.745244 -0.378271 26 6 0 5.119433 -0.637602 1.247380 27 6 0 3.985964 -0.089408 -0.805819 28 6 0 6.322549 -0.229827 0.699582 29 6 0 5.185196 0.319999 -1.363240 30 6 0 6.361200 0.252940 -0.611908 31 6 0 7.606800 0.676016 -1.183751 32 1 0 -1.543582 -2.021496 1.015019 33 1 0 -0.341149 1.025305 1.121052 34 1 0 -1.805789 0.414219 1.924128 35 1 0 -0.140027 -2.123278 -1.698989 36 1 0 -1.788614 -2.697621 -1.382198 37 1 0 -0.408851 -3.503373 -0.619121 38 1 0 -1.035533 1.201926 -1.363727 39 1 0 -2.814121 0.022701 -2.538475 40 1 0 -5.978578 -1.386713 0.991349 41 1 0 -5.223743 -0.343235 -3.101752 42 1 0 -3.491614 2.291162 2.283617 43 1 0 3.081611 -1.391294 3.199709 44 1 0 -2.680970 4.504537 -1.146539 45 1 0 5.108591 -1.019297 2.261970 46 1 0 3.068371 -0.041373 -1.378754 47 1 0 7.236029 -0.286012 1.280186 48 1 0 5.216751 0.693610 -2.380254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416006 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629871 4.257932 6.293237 0.000000 5 N 5.098644 3.575239 6.179237 2.942916 0.000000 6 N 2.557510 5.299357 8.704126 3.122240 4.781451 7 N 5.972421 4.704382 6.520930 2.794756 1.352932 8 N 7.172595 4.918203 6.351528 4.797419 2.187010 9 N 9.349651 12.790725 15.768199 9.512659 11.010176 10 C 3.871301 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091072 6.355016 2.390540 3.840853 12 C 3.691045 2.935883 6.377608 2.405902 1.451351 13 C 5.018821 2.367685 4.130656 2.419016 2.909609 14 C 3.909393 4.118978 6.393301 2.803606 5.026878 15 C 1.748576 4.124731 7.823436 3.031551 4.304786 16 C 5.218965 1.355860 3.584093 3.730771 3.448743 17 C 6.256462 3.611619 3.608557 2.749141 3.667123 18 C 2.536731 6.222285 9.962091 4.401701 5.638660 19 C 6.514874 2.335384 2.342224 4.862634 4.488621 20 C 7.391060 4.105141 2.351970 4.136253 4.658705 21 C 5.970982 3.764652 6.074104 4.212971 1.341372 22 C 1.717605 5.978156 10.132132 5.149393 5.873162 23 C 7.476093 3.587680 1.340416 4.990327 4.980384 24 C 3.983940 7.597610 11.121870 5.186147 6.576434 25 C 7.105478 5.327731 6.582116 4.035826 2.089622 26 C 4.709789 8.687754 12.422320 6.556196 7.718362 27 C 4.970126 8.011269 11.059076 4.883561 6.617718 28 C 6.082373 9.956505 13.524231 7.469590 8.721540 29 C 6.287468 9.370225 12.278945 6.048474 7.760977 30 C 6.764312 10.267102 13.463095 7.255032 8.744148 31 C 8.194885 11.660133 14.726879 8.480747 9.978685 32 H 2.772959 2.341070 6.045166 3.301370 4.109907 33 H 3.318819 3.870902 7.431226 2.584767 2.073611 34 H 3.408578 2.281845 6.347068 3.351358 2.059489 35 H 4.370554 4.965087 6.959018 2.509504 5.183332 36 H 4.781760 3.951888 5.468809 3.085942 5.178906 37 H 3.808995 4.631950 7.075526 3.833856 5.939643 38 H 5.231718 4.594308 6.399431 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329023 3.873604 40 H 6.910541 2.573424 2.606446 5.833408 5.183469 41 H 8.348633 5.187933 2.590097 4.760244 5.460957 42 H 5.864628 3.388121 6.100438 4.883933 2.130337 43 H 2.453820 6.789160 11.090155 6.193777 6.699929 44 H 8.045500 6.330033 7.073706 4.634139 3.130759 45 H 4.441693 8.666973 12.657842 7.060149 7.985122 46 H 4.893058 7.386598 10.135366 3.942145 5.942307 47 H 6.784519 10.817283 14.517730 8.512130 9.637949 48 H 7.108817 9.843586 12.398713 6.192873 8.047556 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605813 10.630815 12.598824 0.000000 10 C 3.215013 2.983345 4.495777 10.344975 0.000000 11 C 2.490623 4.463425 5.935303 10.035324 1.559847 12 C 3.543471 2.433345 3.607524 10.356043 1.545745 13 C 4.661411 3.415429 4.392567 11.794261 1.534859 14 C 3.023482 5.387408 7.021127 10.088722 2.551157 15 C 1.293053 4.906081 6.489269 8.861455 2.556739 16 C 5.502453 4.282526 4.641577 12.885327 2.569405 17 C 5.495085 3.710606 4.731071 12.199178 2.548880 18 C 1.379797 5.995187 7.735634 6.861010 4.432524 19 C 6.832973 5.202648 5.187298 14.186493 3.859096 20 C 6.827680 4.728612 5.264714 13.556320 3.840253 21 C 6.021347 2.196512 1.319623 12.187671 3.601371 22 C 2.309339 6.495603 7.940854 7.767782 4.814549 23 C 7.381507 5.363388 5.456875 14.468207 4.325070 24 C 2.456619 6.692312 8.566950 5.386746 5.534373 25 C 6.387547 1.319986 1.353158 11.659587 4.129269 26 C 3.740782 7.885815 9.651150 4.826643 6.826377 27 C 2.828667 6.456263 8.513024 4.829998 5.574936 28 C 4.874030 8.728315 10.560929 3.505542 7.917661 29 C 4.211913 7.456910 9.528414 3.508449 6.863794 30 C 5.066706 8.540228 10.508262 2.591493 7.937991 31 C 6.466826 9.667205 11.640361 1.157089 9.257724 32 H 3.324384 4.975821 6.088869 10.928999 2.141264 33 H 2.921896 2.735599 4.161722 9.370469 2.157146 34 H 4.010932 3.305702 3.916772 11.028461 2.189815 35 H 2.789736 5.287387 7.162958 9.298821 2.822643 36 H 4.059120 5.511311 6.980776 11.047457 2.769217 37 H 3.259919 6.392852 7.979880 10.142297 3.499807 38 H 3.770632 1.950294 4.081798 9.653530 1.941776 39 H 5.273531 3.574501 4.984754 11.504362 2.711061 40 H 7.560412 6.030737 5.727825 15.020426 4.719814 41 H 7.576271 5.313156 5.863301 13.978912 4.712511 42 H 6.363930 3.225817 2.147385 12.788573 4.007207 43 H 3.351265 7.356631 8.685076 7.736105 5.834645 44 H 7.100949 2.100450 2.148387 11.829715 4.965671 45 H 4.100869 8.318274 9.928630 5.628260 7.126457 46 H 2.444737 5.689964 7.832332 5.650219 4.780709 47 H 5.840294 9.688328 11.446286 3.484483 8.901476 48 H 4.840818 7.570411 9.703673 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844195 4.480143 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422630 5.905071 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862192 5.814057 20 C 4.733286 4.804583 2.435015 4.684618 6.165403 21 C 4.900752 2.535537 3.615887 6.121874 5.427473 22 C 3.916006 4.576079 6.192791 4.752206 2.437115 23 C 5.060803 5.081195 2.790246 5.191188 6.517450 24 C 4.939408 5.530796 7.036632 5.330405 3.584172 25 C 5.646417 3.479897 4.221150 6.572850 6.157396 26 C 6.166611 6.682088 8.333411 6.593452 4.727562 27 C 5.211158 5.747898 7.034561 5.380238 4.114444 28 C 7.354624 7.797366 9.430515 7.667566 5.972632 29 C 6.571055 7.010605 8.300526 6.648679 5.498390 30 C 7.532646 7.944718 9.420310 7.695677 6.299093 31 C 8.911415 9.267252 10.721582 9.006371 7.714853 32 H 1.093124 2.826293 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141511 2.579865 34 H 2.758329 1.088596 2.834567 4.233020 3.100831 35 H 2.162071 4.168417 3.552924 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716921 38 H 3.223482 2.416014 2.742487 3.769923 3.755745 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142542 5.073632 3.421957 5.642331 6.450196 41 H 5.617354 5.715878 3.420723 5.387351 7.026749 42 H 5.086869 2.874596 3.923961 6.397644 5.602762 43 H 4.950644 5.457047 7.195040 5.791819 3.496424 44 H 6.496962 4.463365 5.019268 7.290405 7.000796 45 H 6.353412 6.877746 8.607183 6.892710 4.857000 46 H 4.553377 5.128152 6.179809 4.627220 3.701627 47 H 8.295339 8.709875 10.418294 8.638871 6.870420 48 H 7.031986 7.427482 8.542419 6.982334 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729281 4.310781 6.798879 4.487920 4.987957 22 C 6.646715 7.297455 1.365057 7.992980 8.555851 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898369 7.798463 1.474481 9.249586 9.165302 25 C 4.861949 4.345264 7.250926 5.529774 5.066680 26 C 9.112484 9.156478 2.509589 10.475904 10.518598 27 C 8.083731 7.567621 2.480818 9.389355 8.941240 28 C 10.302028 10.145716 3.778048 11.659430 11.522388 29 C 9.400982 8.732635 3.759061 10.690195 10.097027 30 C 10.435955 9.960613 4.269542 11.761414 11.335888 31 C 11.783964 11.180477 5.703928 13.095584 12.546952 32 H 2.732622 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489986 3.600781 5.458343 5.742157 34 H 2.888382 4.132013 4.740905 4.163709 5.122269 35 H 4.573336 3.848954 4.086573 5.597078 5.005700 36 H 3.398187 2.998775 5.344249 4.179505 3.846815 37 H 4.559787 4.625167 4.298080 5.519349 5.571650 38 H 4.022772 2.918537 4.926469 5.081357 4.236782 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660704 4.801593 7.060751 4.346246 5.358903 43 H 7.565818 8.337012 2.207955 8.900180 9.581543 44 H 5.748218 4.895790 7.966437 6.310731 5.522880 45 H 9.241563 9.551483 2.739009 10.604807 10.885630 46 H 7.313453 6.601677 2.664370 8.576637 7.966105 47 H 11.237182 11.178207 4.653451 12.602204 12.552807 48 H 9.734367 8.808972 4.626269 10.970966 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868515 0.000000 23 C 5.043284 8.835303 0.000000 24 C 7.775679 2.538228 9.791867 0.000000 25 C 2.087989 7.680948 5.595089 7.925380 0.000000 26 C 8.844694 3.029943 11.092069 1.398755 9.069870 27 C 7.889268 3.766729 9.742779 1.398227 7.678735 28 C 9.864778 4.410949 12.192863 2.419303 9.875380 29 C 9.015277 4.948616 10.974842 2.418631 8.610431 30 C 9.945693 5.212614 12.144152 2.795255 9.669864 31 C 11.167837 6.623556 13.418102 4.229659 10.739279 32 H 4.940900 4.218813 4.815520 5.690457 6.035505 33 H 3.203854 3.832681 6.120535 4.605632 3.871772 34 H 2.648082 4.578747 5.108107 5.994947 4.136968 35 H 6.393201 4.854214 5.749660 4.886784 6.519111 36 H 6.153573 5.777886 4.341754 6.391555 6.577653 37 H 7.003238 4.628213 5.943316 5.360819 7.591876 38 H 3.702621 5.675481 5.133696 5.598714 3.171079 39 H 4.708099 7.286804 3.369636 7.427930 4.306945 40 H 4.986873 8.486828 2.159289 9.959136 6.266771 41 H 5.781218 9.433180 2.138943 9.846514 5.544531 42 H 1.080659 6.923273 5.139227 8.155132 3.146952 43 H 7.607722 1.079181 9.805860 2.942460 8.489496 44 H 3.132014 8.509075 6.182850 8.500622 1.080530 45 H 9.029449 2.734903 11.337360 2.159061 9.482286 46 H 7.255456 4.024912 8.833433 2.140989 6.933494 47 H 10.735281 5.073701 13.185210 3.402323 10.807131 48 H 9.313781 5.888654 11.124706 3.401640 8.674856 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418908 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133865 8.073759 7.511003 8.384840 33 H 5.709569 4.866140 6.793957 6.099971 6.965715 34 H 7.037260 6.422667 8.245252 7.725900 8.553199 35 H 6.208885 4.685956 7.148649 5.868588 7.006719 36 H 7.673296 6.362447 8.730107 7.598711 8.701645 37 H 6.500646 5.568161 7.600449 6.816542 7.742321 38 H 6.934360 5.214809 7.774864 6.282934 7.495163 39 H 8.815326 7.018249 9.696778 8.090651 9.378230 40 H 11.126212 10.208081 12.358853 11.536326 12.551057 41 H 11.224210 9.494969 12.156473 10.573945 11.864471 42 H 9.154320 8.433617 10.255844 9.616240 10.469783 43 H 2.921020 4.307786 4.254799 5.307928 5.290334 44 H 9.644622 8.103605 10.338554 8.912569 10.006135 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400134 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282754 3.277207 0.000000 34 H 9.915861 2.613033 1.778631 0.000000 35 H 8.253172 3.057151 4.231627 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540444 1.774279 37 H 9.057415 2.480724 4.851980 4.875149 1.772863 38 H 8.660190 4.038192 2.586018 3.467530 3.459959 39 H 10.528898 4.291891 4.529122 4.591823 3.529978 40 H 13.912168 4.480257 6.133129 4.639569 6.470637 41 H 13.013087 5.771304 6.598841 6.124999 5.566010 42 H 11.739086 4.899305 3.588785 2.548362 6.825070 43 H 6.630674 5.153875 4.677184 5.364109 5.908637 44 H 10.977120 6.968148 4.766737 5.188991 7.119658 45 H 4.581281 6.841834 5.931421 7.069495 6.667530 46 H 4.598914 5.560679 4.360236 5.905424 3.838059 47 H 2.670947 8.953424 7.691457 9.091725 8.164388 48 H 2.672875 8.037523 6.577189 8.241470 6.090488 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128705 4.680004 2.435976 0.000000 40 H 4.990793 6.172174 6.056495 4.945695 0.000000 41 H 4.505565 6.271611 4.790549 2.501493 4.290932 42 H 6.420776 7.176765 4.530109 5.371916 4.624036 43 H 6.813182 5.588172 6.670878 8.347801 9.325444 44 H 7.261054 8.340702 3.696197 4.694897 7.081780 45 H 7.979233 6.701752 7.471931 9.321984 11.165787 46 H 5.535880 4.965235 4.288128 5.996063 9.448525 47 H 9.713307 8.508994 8.810390 10.755603 13.263515 48 H 7.846764 7.236273 6.354744 8.060401 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240394 0.000000 43 H 10.477869 7.589927 0.000000 44 H 5.812868 4.161988 9.319766 0.000000 45 H 11.661204 9.215374 2.264152 10.139424 0.000000 46 H 8.474609 7.866834 4.773341 7.333086 4.286455 47 H 13.207974 11.078404 4.708015 11.277643 2.455118 48 H 10.516631 10.006972 6.327845 8.855462 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989499145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2314 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2967. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000000745 -0.000000757 2 9 0.000000168 -0.000000856 -0.000000139 3 9 -0.000000071 0.000000224 -0.000000075 4 8 -0.000000092 0.000000565 0.000000371 5 7 -0.000000102 -0.000000128 0.000000889 6 7 -0.000000209 -0.000000093 -0.000000147 7 7 -0.000000368 0.000000112 0.000001357 8 7 0.000000343 -0.000000368 0.000001870 9 7 -0.000000347 0.000001014 0.000000167 10 6 -0.000000033 -0.000000089 0.000000067 11 6 0.000000194 -0.000000033 -0.000000760 12 6 0.000000063 -0.000000386 0.000000303 13 6 -0.000000114 0.000000012 0.000000063 14 6 0.000000010 0.000000369 -0.000000884 15 6 0.000000115 -0.000000491 -0.000000729 16 6 0.000000298 -0.000000317 -0.000000343 17 6 -0.000000016 0.000000545 0.000000181 18 6 0.000000279 -0.000000248 -0.000000356 19 6 -0.000000200 -0.000000322 -0.000000345 20 6 -0.000000081 0.000000558 0.000000048 21 6 -0.000000190 -0.000000981 0.000001192 22 6 0.000000212 -0.000000864 -0.000000621 23 6 0.000000066 0.000000093 0.000000111 24 6 0.000000173 -0.000000058 -0.000000376 25 6 -0.000000180 -0.000000163 0.000001124 26 6 -0.000000006 -0.000000219 -0.000000693 27 6 -0.000000065 0.000000539 0.000000042 28 6 -0.000000141 0.000000127 -0.000000624 29 6 0.000000057 0.000000716 0.000000104 30 6 -0.000000080 0.000000504 -0.000000002 31 6 0.000000256 0.000000833 -0.000000223 32 1 0.000000099 -0.000000548 -0.000000596 33 1 -0.000000006 -0.000000455 0.000000429 34 1 0.000000033 -0.000000839 0.000000293 35 1 0.000000013 0.000000661 -0.000000734 36 1 0.000000029 0.000000410 -0.000000974 37 1 0.000000181 0.000000164 -0.000001349 38 1 -0.000000067 0.000000432 0.000000526 39 1 -0.000000129 0.000000853 0.000000187 40 1 0.000000140 -0.000000658 -0.000000239 41 1 -0.000000112 0.000000955 0.000000174 42 1 -0.000000090 -0.000001086 0.000001175 43 1 0.000000235 -0.000001052 -0.000000655 44 1 -0.000000310 0.000000404 0.000001907 45 1 0.000000108 -0.000000750 -0.000000489 46 1 -0.000000160 0.000000644 -0.000000152 47 1 0.000000076 -0.000000157 -0.000000422 48 1 -0.000000097 0.000001172 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000539 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 0.000000080 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 119 205 DE= 9.09D-12 DEPred=-7.37D-11 R=-1.23D-01 Trust test=-1.23D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00261 0.00327 0.00368 0.00517 0.00693 Eigenvalues --- 0.01006 0.01171 0.01242 0.01587 0.01834 Eigenvalues --- 0.01877 0.02006 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02322 0.02387 0.02517 0.02543 Eigenvalues --- 0.02827 0.02977 0.03374 0.03987 0.04977 Eigenvalues --- 0.05208 0.05338 0.05495 0.05612 0.05690 Eigenvalues --- 0.05863 0.06213 0.06605 0.06830 0.07876 Eigenvalues --- 0.08532 0.08707 0.09127 0.09464 0.12751 Eigenvalues --- 0.14250 0.15494 0.15892 0.15988 0.16003 Eigenvalues --- 0.16004 0.16005 0.16022 0.16029 0.16040 Eigenvalues --- 0.16079 0.16154 0.16246 0.17029 0.17851 Eigenvalues --- 0.18273 0.19973 0.21954 0.22024 0.22260 Eigenvalues --- 0.22945 0.23187 0.23438 0.24172 0.24261 Eigenvalues --- 0.24561 0.24907 0.24951 0.25132 0.25453 Eigenvalues --- 0.25760 0.26048 0.26526 0.27441 0.27971 Eigenvalues --- 0.29006 0.29443 0.29881 0.31001 0.32274 Eigenvalues --- 0.32839 0.33092 0.34499 0.34646 0.34722 Eigenvalues --- 0.34797 0.34977 0.35130 0.35272 0.35491 Eigenvalues --- 0.35548 0.35596 0.35637 0.35679 0.35733 Eigenvalues --- 0.35900 0.35945 0.36089 0.36124 0.36594 Eigenvalues --- 0.38424 0.41348 0.42939 0.43037 0.43128 Eigenvalues --- 0.43679 0.44729 0.45899 0.46544 0.46962 Eigenvalues --- 0.47380 0.47534 0.47978 0.48180 0.49166 Eigenvalues --- 0.49750 0.50094 0.51618 0.52459 0.53087 Eigenvalues --- 0.54074 0.55325 0.56774 0.59765 0.63893 Eigenvalues --- 0.66512 0.73401 1.31236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.79024647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66518 0.33482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87220 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 0.00000 2.05582 A44 2.09672 0.00000 -0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 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3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D102 0.01526 0.00000 0.00000 0.00000 0.00000 0.01527 D103 0.00575 0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 -0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D108 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000012 0.000004 NO Predicted change in Energy=-1.773427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759754 2.566661 2 9 0 -3.543447 -1.055013 1.754649 3 9 0 -7.013407 -1.082250 -1.381409 4 8 0 -0.862330 0.244484 -1.287210 5 7 0 -2.099025 2.037832 0.691488 6 7 0 1.536900 -1.035409 0.247051 7 7 0 -1.809543 2.731376 -0.433511 8 7 0 -3.459856 3.749812 0.707984 9 7 0 8.612171 1.017432 -1.643660 10 6 0 -1.548991 -0.227374 -0.153783 11 6 0 -0.892899 -1.582424 0.254267 12 6 0 -1.400885 0.801086 0.990621 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803451 -2.536941 -0.940214 15 6 0 0.470511 -1.411107 0.874467 16 6 0 -3.957856 -0.859281 0.478596 17 6 0 -3.517292 -0.278522 -1.772413 18 6 0 2.641098 -0.992003 1.073309 19 6 0 -5.295856 -1.076201 0.211072 20 6 0 -4.853217 -0.484075 -2.093820 21 6 0 -3.086825 2.660102 1.352024 22 6 0 2.395869 -1.350557 2.367405 23 6 0 -5.720540 -0.879297 -1.091549 24 6 0 3.935182 -0.570503 0.506053 25 6 0 -2.652980 3.745243 -0.378278 26 6 0 5.119435 -0.637622 1.247374 27 6 0 3.985959 -0.089388 -0.805812 28 6 0 6.322550 -0.229845 0.699577 29 6 0 5.185191 0.320019 -1.363231 30 6 0 6.361199 0.252943 -0.611905 31 6 0 7.606799 0.676021 -1.183748 32 1 0 -1.543582 -2.021499 1.015020 33 1 0 -0.341149 1.025303 1.121049 34 1 0 -1.805790 0.414220 1.924125 35 1 0 -0.140026 -2.123281 -1.698989 36 1 0 -1.788613 -2.697626 -1.382198 37 1 0 -0.408849 -3.503376 -0.619121 38 1 0 -1.035535 1.201920 -1.363732 39 1 0 -2.814123 0.022697 -2.538476 40 1 0 -5.978578 -1.386715 0.991352 41 1 0 -5.223746 -0.343239 -3.101751 42 1 0 -3.491598 2.291176 2.283623 43 1 0 3.081606 -1.391274 3.199714 44 1 0 -2.680968 4.504533 -1.146549 45 1 0 5.108595 -1.019335 2.261957 46 1 0 3.068364 -0.041340 -1.378741 47 1 0 7.236034 -0.286045 1.280176 48 1 0 5.216745 0.693646 -2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098635 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122241 4.781452 7 N 5.972414 4.704381 6.520924 2.794753 1.352932 8 N 7.172583 4.918215 6.351544 4.797423 2.187009 9 N 9.349651 12.790723 15.768200 9.512659 11.010170 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091070 6.355016 2.390540 3.840853 12 C 3.691036 2.935883 6.377608 2.405902 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909609 14 C 3.909397 4.118977 6.393304 2.803604 5.026878 15 C 1.748576 4.124728 7.823436 3.031550 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222282 9.962091 4.401700 5.638657 19 C 6.514870 2.335384 2.342224 4.862634 4.488622 20 C 7.391058 4.105141 2.351971 4.136254 4.658705 21 C 5.970970 3.764664 6.074118 4.212974 1.341372 22 C 1.717605 5.978151 10.132130 5.149391 5.873154 23 C 7.476090 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597607 11.121871 5.186147 6.576431 25 C 7.105469 5.327736 6.582119 4.035827 2.089622 26 C 4.709789 8.687754 12.422321 6.556198 7.718369 27 C 4.970125 8.011264 11.059075 4.883556 6.617703 28 C 6.082373 9.956504 13.524232 7.469592 8.721545 29 C 6.287467 9.370220 12.278945 6.048471 7.760963 30 C 6.764312 10.267100 13.463096 7.255031 8.744143 31 C 8.194885 11.660130 14.726880 8.480747 9.978680 32 H 2.772960 2.341069 6.045167 3.301370 4.109909 33 H 3.318809 3.870902 7.431225 2.584767 2.073611 34 H 3.408570 2.281846 6.347066 3.351358 2.059489 35 H 4.370558 4.965086 6.959020 2.509501 5.183330 36 H 4.781764 3.951889 5.468813 3.085941 5.178907 37 H 3.809003 4.631951 7.075529 3.833854 5.939643 38 H 5.231714 4.594308 6.399430 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873603 40 H 6.910536 2.573424 2.606446 5.833408 5.183471 41 H 8.348631 5.187932 2.590097 4.760244 5.460956 42 H 5.864615 3.388139 6.100459 4.883938 2.130337 43 H 2.453821 6.789154 11.090152 6.193773 6.699918 44 H 8.045492 6.330037 7.073707 4.634140 3.130759 45 H 4.441693 8.666975 12.657843 7.060153 7.985137 46 H 4.893056 7.386590 10.135365 3.942135 5.942282 47 H 6.784519 10.817284 14.517732 8.512134 9.637960 48 H 7.108816 9.843580 12.398713 6.192867 8.047535 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630813 12.598808 0.000000 10 C 3.215014 2.983343 4.495782 10.344975 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543472 2.433346 3.607524 10.356039 1.545744 13 C 4.661411 3.415425 4.392577 11.794260 1.534859 14 C 3.023481 5.387404 7.021132 10.088723 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502453 4.282523 4.641590 12.885326 2.569405 17 C 5.495087 3.710600 4.731082 12.199179 2.548880 18 C 1.379797 5.995187 7.735626 6.861010 4.432524 19 C 6.832973 5.202644 5.187313 14.186492 3.859096 20 C 6.827682 4.728605 5.264728 13.556321 3.840253 21 C 6.021346 2.196512 1.319623 12.187658 3.601376 22 C 2.309339 6.495598 7.940841 7.767781 4.814546 23 C 7.381508 5.363382 5.456891 14.468207 4.325070 24 C 2.456619 6.692313 8.566941 5.386746 5.534373 25 C 6.387548 1.319986 1.353158 11.659578 4.129271 26 C 3.740780 7.885826 9.651152 4.826644 6.826379 27 C 2.828668 6.456250 8.513002 4.829998 5.574931 28 C 4.874029 8.728325 10.560928 3.505542 7.917663 29 C 4.211914 7.456898 9.528392 3.508449 6.863791 30 C 5.066706 8.540227 10.508250 2.591493 7.937990 31 C 6.466827 9.667204 11.640347 1.157089 9.257723 32 H 3.324383 4.975821 6.088875 10.928999 2.141264 33 H 2.921896 2.735602 4.161718 9.370465 2.157146 34 H 4.010933 3.305702 3.916772 11.028458 2.189815 35 H 2.789734 5.287382 7.162961 9.298823 2.822642 36 H 4.059119 5.511307 6.980785 11.047458 2.769217 37 H 3.259916 6.392849 7.979886 10.142297 3.499807 38 H 3.770634 1.950291 4.081800 9.653529 1.941776 39 H 5.273533 3.574493 4.984763 11.504364 2.711061 40 H 7.560411 6.030734 5.727841 15.020425 4.719814 41 H 7.576273 5.313148 5.863314 13.978915 4.712511 42 H 6.363929 3.225817 2.147385 12.788557 4.007214 43 H 3.351265 7.356623 8.685056 7.736103 5.834641 44 H 7.100950 2.100451 2.148387 11.829708 4.965672 45 H 4.100866 8.318293 9.928642 5.628261 7.126461 46 H 2.444740 5.689938 7.832300 5.650219 4.780701 47 H 5.840292 9.688344 11.446292 3.484484 8.901480 48 H 4.840820 7.570390 9.703642 3.489457 7.181961 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733287 4.804582 2.435015 4.684620 6.165403 21 C 4.900757 2.535537 3.615897 6.121879 5.427472 22 C 3.916006 4.576073 6.192789 4.752209 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939408 5.530794 7.036632 5.330404 3.584172 25 C 5.646418 3.479898 4.221153 6.572850 6.157395 26 C 6.166609 6.682094 8.333412 6.593446 4.727561 27 C 5.211159 5.747887 7.034558 5.380244 4.114444 28 C 7.354623 7.797370 9.430516 7.667561 5.972632 29 C 6.571056 7.010596 8.300524 6.648684 5.498391 30 C 7.532646 7.944716 9.420310 7.695677 6.299093 31 C 8.911415 9.267249 10.721582 9.006371 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834566 4.233021 3.100831 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245183 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742487 3.769922 3.755745 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617355 5.715877 3.420722 5.387353 7.026750 42 H 5.086876 2.874596 3.923975 6.397653 5.602761 43 H 4.950645 5.457038 7.195037 5.791824 3.496425 44 H 6.496963 4.463365 5.019269 7.290404 7.000795 45 H 6.353409 6.877758 8.607186 6.892699 4.856998 46 H 4.553379 5.128133 6.179803 4.627232 3.701628 47 H 8.295337 8.709883 10.418297 8.638864 6.870419 48 H 7.031988 7.427467 8.542415 6.982343 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729294 4.310791 6.798872 4.487934 4.987969 22 C 6.646712 7.297454 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249585 9.165302 25 C 4.861952 4.345265 7.250922 5.529778 5.066681 26 C 9.112484 9.156480 2.509589 10.475904 10.518600 27 C 8.083727 7.567620 2.480818 9.389353 8.941240 28 C 10.302028 10.145718 3.778048 11.659431 11.522390 29 C 9.400979 8.732634 3.759061 10.690193 10.097027 30 C 10.435954 9.960614 4.269542 11.761414 11.335889 31 C 11.783963 11.180478 5.703928 13.095584 12.546953 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128556 4.489985 3.600778 5.458343 5.742156 34 H 2.888381 4.132012 4.740904 4.163708 5.122267 35 H 4.573336 3.848955 4.086573 5.597079 5.005702 36 H 3.398188 2.998778 5.344249 4.179508 3.846818 37 H 4.559789 4.625169 4.298080 5.519351 5.571653 38 H 4.022771 2.918535 4.926469 5.081356 4.236780 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660724 4.801607 7.060743 4.346268 5.358921 43 H 7.565813 8.337010 2.207954 8.900176 9.581541 44 H 5.748221 4.895789 7.966434 6.310734 5.522880 45 H 9.241565 9.551485 2.739008 10.604808 10.885632 46 H 7.313447 6.601675 2.664370 8.576633 7.966103 47 H 11.237184 11.178210 4.653450 12.602206 12.552810 48 H 9.734363 8.808971 4.626269 10.970963 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868502 0.000000 23 C 5.043297 8.835301 0.000000 24 C 7.775671 2.538228 9.791867 0.000000 25 C 2.087989 7.680939 5.595091 7.925376 0.000000 26 C 8.844696 3.029944 11.092070 1.398755 9.069878 27 C 7.889248 3.766727 9.742778 1.398227 7.678717 28 C 9.864777 4.410949 12.192864 2.419302 9.875385 29 C 9.015257 4.948615 10.974842 2.418631 8.610413 30 C 9.945682 5.212614 12.144153 2.795255 9.669858 31 C 11.167825 6.623556 13.418103 4.229659 10.739272 32 H 4.940907 4.218813 4.815520 5.690457 6.035508 33 H 3.203850 3.832673 6.120534 4.605630 3.871772 34 H 2.648081 4.578742 5.108105 5.994946 4.136968 35 H 6.393204 4.854217 5.749662 4.886784 6.519109 36 H 6.153582 5.777889 4.341757 6.391555 6.577655 37 H 7.003244 4.628218 5.943319 5.360818 7.591877 38 H 3.702623 5.675478 5.133695 5.598715 3.171079 39 H 4.708106 7.286804 3.369636 7.427931 4.306945 40 H 4.986887 8.486825 2.159289 9.959134 6.266776 41 H 5.781228 9.433180 2.138943 9.846515 5.544531 42 H 1.080659 6.923258 5.139247 8.155123 3.146952 43 H 7.607704 1.079181 9.805857 2.942459 8.489482 44 H 3.132014 8.509067 6.182851 8.500620 1.080530 45 H 9.029460 2.734905 11.337361 2.159061 9.482304 46 H 7.255428 4.024911 8.833430 2.140989 6.933464 47 H 10.735286 5.073701 13.185212 3.402323 10.807143 48 H 9.313754 5.888652 11.124705 3.401640 8.674829 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709576 4.866127 6.793962 6.099960 6.965711 34 H 7.037266 6.422658 8.245257 7.725892 8.553197 35 H 6.208878 4.685962 7.148644 5.868594 7.006720 36 H 7.673291 6.362453 8.730102 7.598716 8.701646 37 H 6.500637 5.568169 7.600441 6.816549 7.742321 38 H 6.934366 5.214801 7.774870 6.282928 7.495163 39 H 8.815329 7.018248 9.696781 8.090651 9.378231 40 H 11.126211 10.208078 12.358852 11.536323 12.551056 41 H 11.224212 9.494970 12.156476 10.573946 11.864473 42 H 9.154319 8.433597 10.255840 9.616219 10.469770 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644631 8.103588 10.338562 8.912551 10.006131 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282751 3.277208 0.000000 34 H 9.915858 2.613035 1.778631 0.000000 35 H 8.253173 3.057151 4.231624 4.726588 0.000000 36 H 9.984720 2.502766 4.713979 4.540446 1.774279 37 H 9.057415 2.480724 4.851980 4.875151 1.772862 38 H 8.660190 4.038193 2.586020 3.467530 3.459956 39 H 10.528900 4.291892 4.529121 4.591822 3.529979 40 H 13.912167 4.480256 6.133128 4.639568 6.470637 41 H 13.013090 5.771305 6.598841 6.124997 5.566012 42 H 11.739071 4.899315 3.588780 2.548362 6.825076 43 H 6.630672 5.153877 4.677173 5.364101 5.908641 44 H 10.977115 6.968150 4.766738 5.188991 7.119655 45 H 4.581281 6.841830 5.931435 7.069507 6.667519 46 H 4.598915 5.560681 4.360213 5.905408 3.838073 47 H 2.670947 8.953422 7.691466 9.091734 8.164381 48 H 2.672875 8.037525 6.577172 8.241458 6.090498 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128707 4.680006 2.435974 0.000000 40 H 4.990795 6.172176 6.056494 4.945695 0.000000 41 H 4.505568 6.271614 4.790547 2.501493 4.290932 42 H 6.420790 7.176774 4.530113 5.371927 4.624058 43 H 6.813186 5.588180 6.670873 8.347800 9.325440 44 H 7.261055 8.340702 3.696197 4.694896 7.081783 45 H 7.979222 6.701735 7.471942 9.321987 11.165787 46 H 5.535891 4.965252 4.288112 5.996061 9.448520 47 H 9.713300 8.508982 8.810399 10.755606 13.263516 48 H 7.846773 7.236286 6.354733 8.060400 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240411 0.000000 43 H 10.477868 7.589906 0.000000 44 H 5.812867 4.161988 9.319754 0.000000 45 H 11.661206 9.215382 2.264157 10.139444 0.000000 46 H 8.474609 7.866807 4.773337 7.333056 4.286455 47 H 13.207977 11.078405 4.708017 11.277657 2.455118 48 H 10.516632 10.006945 6.327842 8.855435 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990906364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000000915 -0.000000666 2 9 0.000000135 -0.000000847 -0.000000207 3 9 -0.000000007 0.000000216 -0.000000065 4 8 -0.000000080 0.000000490 0.000000273 5 7 -0.000000076 -0.000000322 0.000001040 6 7 -0.000000073 0.000000021 -0.000000340 7 7 -0.000000141 0.000000071 0.000001225 8 7 -0.000000001 -0.000000590 0.000001663 9 7 -0.000000136 0.000001036 0.000000057 10 6 -0.000000026 -0.000000032 -0.000000031 11 6 0.000000103 -0.000000117 -0.000000653 12 6 0.000000000 -0.000000398 0.000000386 13 6 -0.000000052 0.000000027 0.000000087 14 6 0.000000053 0.000000346 -0.000000887 15 6 0.000000159 -0.000000383 -0.000000633 16 6 0.000000098 -0.000000362 -0.000000228 17 6 -0.000000029 0.000000527 0.000000134 18 6 0.000000076 -0.000000290 -0.000000426 19 6 0.000000040 -0.000000319 -0.000000193 20 6 -0.000000084 0.000000570 0.000000047 21 6 -0.000000145 -0.000000700 0.000001161 22 6 0.000000179 -0.000000882 -0.000000568 23 6 -0.000000047 0.000000111 0.000000014 24 6 0.000000105 -0.000000025 -0.000000372 25 6 -0.000000247 0.000000128 0.000001490 26 6 0.000000138 -0.000000209 -0.000000489 27 6 -0.000000019 0.000000513 -0.000000169 28 6 -0.000000004 0.000000155 -0.000000594 29 6 0.000000142 0.000000716 0.000000054 30 6 0.000000018 0.000000540 -0.000000129 31 6 -0.000000257 0.000000724 0.000000033 32 1 0.000000106 -0.000000499 -0.000000648 33 1 0.000000030 -0.000000458 0.000000433 34 1 0.000000065 -0.000000829 0.000000277 35 1 0.000000017 0.000000653 -0.000000758 36 1 0.000000045 0.000000433 -0.000000947 37 1 0.000000152 0.000000199 -0.000001322 38 1 -0.000000109 0.000000450 0.000000543 39 1 -0.000000113 0.000000860 0.000000159 40 1 0.000000114 -0.000000660 -0.000000255 41 1 -0.000000124 0.000000956 0.000000142 42 1 -0.000000026 -0.000001090 0.000001070 43 1 0.000000212 -0.000001100 -0.000000654 44 1 -0.000000265 0.000000335 0.000001902 45 1 0.000000105 -0.000000638 -0.000000530 46 1 -0.000000119 0.000000606 -0.000000136 47 1 0.000000017 -0.000000116 -0.000000402 48 1 -0.000000132 0.000001099 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000057 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 119 206 DE= -2.86D-11 DEPred=-1.77D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00327 0.00345 0.00391 0.00518 0.00693 Eigenvalues --- 0.01021 0.01182 0.01240 0.01586 0.01832 Eigenvalues --- 0.01878 0.02009 0.02050 0.02115 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02269 0.02276 0.02305 Eigenvalues --- 0.02308 0.02322 0.02387 0.02515 0.02543 Eigenvalues --- 0.02847 0.02976 0.03356 0.03988 0.04978 Eigenvalues --- 0.05230 0.05348 0.05495 0.05612 0.05690 Eigenvalues --- 0.05864 0.06210 0.06631 0.06833 0.07859 Eigenvalues --- 0.08529 0.08592 0.09043 0.09464 0.12755 Eigenvalues --- 0.14250 0.15494 0.15831 0.15988 0.16002 Eigenvalues --- 0.16003 0.16004 0.16024 0.16030 0.16038 Eigenvalues --- 0.16071 0.16144 0.16246 0.17011 0.17836 Eigenvalues --- 0.18251 0.19949 0.21964 0.22044 0.22262 Eigenvalues --- 0.22937 0.23184 0.23426 0.24165 0.24264 Eigenvalues --- 0.24549 0.24911 0.24943 0.25125 0.25449 Eigenvalues --- 0.25760 0.26048 0.26533 0.27450 0.27935 Eigenvalues --- 0.28999 0.29441 0.29878 0.30959 0.32256 Eigenvalues --- 0.32828 0.33086 0.34499 0.34646 0.34723 Eigenvalues --- 0.34797 0.34975 0.35130 0.35277 0.35491 Eigenvalues --- 0.35547 0.35597 0.35636 0.35677 0.35733 Eigenvalues --- 0.35899 0.35945 0.36075 0.36124 0.36583 Eigenvalues --- 0.38417 0.41348 0.42924 0.43044 0.43137 Eigenvalues --- 0.43689 0.44729 0.45900 0.46543 0.46953 Eigenvalues --- 0.47381 0.47472 0.47980 0.48178 0.49052 Eigenvalues --- 0.49746 0.50095 0.51599 0.52459 0.53052 Eigenvalues --- 0.54020 0.55260 0.56770 0.59772 0.63857 Eigenvalues --- 0.66512 0.73149 1.31170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.93814354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.26549411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 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0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.625540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739666 -1.759766 2.566656 2 9 0 -3.543448 -1.055014 1.754647 3 9 0 -7.013405 -1.082246 -1.381413 4 8 0 -0.862329 0.244491 -1.287207 5 7 0 -2.099027 2.037831 0.691496 6 7 0 1.536901 -1.035405 0.247050 7 7 0 -1.809540 2.731383 -0.433496 8 7 0 -3.459870 3.749802 0.707989 9 7 0 8.612174 1.017421 -1.643666 10 6 0 -1.548991 -0.227371 -0.153781 11 6 0 -0.892898 -1.582422 0.254265 12 6 0 -1.400886 0.801086 0.990626 13 6 0 -3.031318 -0.457722 -0.478489 14 6 0 -0.803450 -2.536935 -0.940218 15 6 0 0.470513 -1.411107 0.874465 16 6 0 -3.957856 -0.859280 0.478595 17 6 0 -3.517291 -0.278515 -1.772413 18 6 0 2.641100 -0.992004 1.073307 19 6 0 -5.295856 -1.076199 0.211069 20 6 0 -4.853215 -0.484068 -2.093821 21 6 0 -3.086838 2.660092 1.352027 22 6 0 2.395872 -1.350568 2.367401 23 6 0 -5.720539 -0.879292 -1.091551 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652984 3.745244 -0.378266 26 6 0 5.119432 -0.637590 1.247384 27 6 0 3.985967 -0.089420 -0.805824 28 6 0 6.322547 -0.229816 0.699585 29 6 0 5.185199 0.319985 -1.363245 30 6 0 6.361201 0.252938 -0.611909 31 6 0 7.606801 0.676013 -1.183753 32 1 0 -1.543581 -2.021498 1.015017 33 1 0 -0.341150 1.025305 1.121055 34 1 0 -1.805791 0.414217 1.924128 35 1 0 -0.140026 -2.123275 -1.698992 36 1 0 -1.788613 -2.697619 -1.382201 37 1 0 -0.408850 -3.503371 -0.619126 38 1 0 -1.035532 1.201928 -1.363724 39 1 0 -2.814121 0.022705 -2.538474 40 1 0 -5.978578 -1.386715 0.991348 41 1 0 -5.223743 -0.343230 -3.101752 42 1 0 -3.491617 2.291159 2.283620 43 1 0 3.081611 -1.391294 3.199708 44 1 0 -2.680971 4.504538 -1.146534 45 1 0 5.108587 -1.019275 2.261978 46 1 0 3.068376 -0.041394 -1.378762 47 1 0 7.236026 -0.285992 1.280193 48 1 0 5.216756 0.693586 -2.380262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416004 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098642 3.575239 6.179235 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122240 4.781452 7 N 5.972419 4.704382 6.520930 2.794756 1.352932 8 N 7.172593 4.918204 6.351527 4.797419 2.187010 9 N 9.349651 12.790726 15.768199 9.512660 11.010180 10 C 3.871300 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355016 2.390540 3.840853 12 C 3.691043 2.935882 6.377607 2.405902 1.451351 13 C 5.018820 2.367685 4.130656 2.419016 2.909608 14 C 3.909394 4.118977 6.393302 2.803605 5.026878 15 C 1.748576 4.124731 7.823437 3.031550 4.304786 16 C 5.218964 1.355860 3.584093 3.730771 3.448743 17 C 6.256461 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222285 9.962092 4.401700 5.638660 19 C 6.514873 2.335384 2.342224 4.862634 4.488620 20 C 7.391060 4.105141 2.351971 4.136253 4.658704 21 C 5.970980 3.764653 6.074102 4.212970 1.341372 22 C 1.717605 5.978155 10.132132 5.149393 5.873161 23 C 7.476092 3.587680 1.340416 4.990327 4.980383 24 C 3.983940 7.597610 11.121871 5.186148 6.576435 25 C 7.105476 5.327732 6.582115 4.035826 2.089622 26 C 4.709789 8.687753 12.422320 6.556194 7.718357 27 C 4.970126 8.011271 11.059077 4.883564 6.617727 28 C 6.082374 9.956504 13.524231 7.469589 8.721537 29 C 6.287469 9.370227 12.278947 6.048478 7.760986 30 C 6.764312 10.267103 13.463096 7.255032 8.744151 31 C 8.194885 11.660133 14.726880 8.480748 9.978688 32 H 2.772959 2.341070 6.045167 3.301370 4.109907 33 H 3.318817 3.870901 7.431225 2.584767 2.073611 34 H 3.408576 2.281844 6.347066 3.351358 2.059489 35 H 4.370555 4.965087 6.959018 2.509503 5.183331 36 H 4.781761 3.951888 5.468811 3.085942 5.178906 37 H 3.808997 4.631950 7.075527 3.833855 5.939643 38 H 5.231716 4.594308 6.399432 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329023 3.873603 40 H 6.910540 2.573424 2.606446 5.833408 5.183468 41 H 8.348633 5.187932 2.590097 4.760244 5.460956 42 H 5.864627 3.388122 6.100436 4.883933 2.130337 43 H 2.453820 6.789159 11.090155 6.193776 6.699928 44 H 8.045498 6.330034 7.073705 4.634139 3.130759 45 H 4.441693 8.666970 12.657842 7.060146 7.985112 46 H 4.893058 7.386602 10.135368 3.942151 5.942323 47 H 6.784519 10.817281 14.517729 8.512128 9.637943 48 H 7.108817 9.843590 12.398715 6.192878 8.047570 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605813 10.630818 12.598827 0.000000 10 C 3.215014 2.983345 4.495777 10.344976 0.000000 11 C 2.490623 4.463425 5.935303 10.035324 1.559847 12 C 3.543473 2.433345 3.607524 10.356046 1.545744 13 C 4.661411 3.415429 4.392567 11.794261 1.534859 14 C 3.023482 5.387408 7.021127 10.088720 2.551157 15 C 1.293053 4.906080 6.489269 8.861455 2.556739 16 C 5.502453 4.282526 4.641578 12.885328 2.569405 17 C 5.495086 3.710606 4.731071 12.199178 2.548880 18 C 1.379797 5.995187 7.735634 6.861010 4.432524 19 C 6.832973 5.202648 5.187298 14.186493 3.859096 20 C 6.827681 4.728611 5.264713 13.556320 3.840253 21 C 6.021348 2.196512 1.319623 12.187675 3.601371 22 C 2.309339 6.495601 7.940853 7.767782 4.814548 23 C 7.381508 5.363387 5.456874 14.468207 4.325070 24 C 2.456619 6.692313 8.566951 5.386746 5.534374 25 C 6.387548 1.319986 1.353158 11.659590 4.129269 26 C 3.740782 7.885809 9.651144 4.826643 6.826376 27 C 2.828666 6.456272 8.513034 4.829997 5.574939 28 C 4.874030 8.728311 10.560924 3.505542 7.917660 29 C 4.211913 7.456919 9.528425 3.508449 6.863797 30 C 5.066706 8.540230 10.508265 2.591493 7.937992 31 C 6.466826 9.667208 11.640365 1.157089 9.257725 32 H 3.324383 4.975821 6.088870 10.928998 2.141264 33 H 2.921898 2.735599 4.161722 9.370473 2.157147 34 H 4.010933 3.305702 3.916772 11.028464 2.189815 35 H 2.789735 5.287387 7.162957 9.298820 2.822642 36 H 4.059120 5.511310 6.980776 11.047455 2.769217 37 H 3.259918 6.392852 7.979880 10.142293 3.499807 38 H 3.770632 1.950294 4.081798 9.653530 1.941776 39 H 5.273531 3.574500 4.984753 11.504363 2.711061 40 H 7.560412 6.030737 5.727825 15.020427 4.719814 41 H 7.576271 5.313155 5.863300 13.978913 4.712511 42 H 6.363932 3.225817 2.147385 12.788578 4.007207 43 H 3.351265 7.356629 8.685074 7.736105 5.834645 44 H 7.100949 2.100451 2.148387 11.829719 4.965672 45 H 4.100870 8.318263 9.928618 5.628260 7.126454 46 H 2.444736 5.689981 7.832349 5.650218 4.780715 47 H 5.840294 9.688320 11.446277 3.484483 8.901474 48 H 4.840817 7.570426 9.703690 3.489457 7.181971 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157092 3.091453 1.391306 3.844195 4.480143 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422631 5.905071 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862193 5.814057 20 C 4.733286 4.804582 2.435015 4.684619 6.165403 21 C 4.900753 2.535537 3.615887 6.121874 5.427474 22 C 3.916006 4.576078 6.192791 4.752207 2.437115 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939408 5.530797 7.036632 5.330404 3.584172 25 C 5.646417 3.479897 4.221150 6.572849 6.157396 26 C 6.166612 6.682085 8.333410 6.593455 4.727563 27 C 5.211157 5.747906 7.034563 5.380233 4.114443 28 C 7.354624 7.797364 9.430514 7.667568 5.972632 29 C 6.571054 7.010613 8.300529 6.648674 5.498390 30 C 7.532646 7.944721 9.420311 7.695675 6.299093 31 C 8.911414 9.267254 10.721583 9.006369 7.714852 32 H 1.093124 2.826293 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141512 2.579865 34 H 2.758330 1.088596 2.834566 4.233021 3.100832 35 H 2.162071 4.168417 3.552923 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716922 38 H 3.223482 2.416014 2.742488 3.769923 3.755744 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142542 5.073631 3.421957 5.642331 6.450196 41 H 5.617354 5.715877 3.420722 5.387352 7.026750 42 H 5.086870 2.874596 3.923960 6.397644 5.602763 43 H 4.950645 5.457046 7.195040 5.791820 3.496424 44 H 6.496962 4.463365 5.019268 7.290404 7.000795 45 H 6.353414 6.877739 8.607181 6.892716 4.857001 46 H 4.553376 5.128165 6.179813 4.627211 3.701626 47 H 8.295340 8.709871 10.418293 8.638875 6.870420 48 H 7.031985 7.427492 8.542423 6.982327 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821508 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729281 4.310780 6.798880 4.487919 4.987956 22 C 6.646715 7.297455 1.365057 7.992980 8.555851 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898369 7.798464 1.474481 9.249586 9.165302 25 C 4.861949 4.345263 7.250926 5.529774 5.066678 26 C 9.112483 9.156478 2.509590 10.475903 10.518598 27 C 8.083733 7.567623 2.480818 9.389357 8.941242 28 C 10.302027 10.145716 3.778049 11.659430 11.522388 29 C 9.400984 8.732637 3.759062 10.690197 10.097029 30 C 10.435956 9.960613 4.269542 11.761415 11.335889 31 C 11.783965 11.180477 5.703928 13.095585 12.546952 32 H 2.732622 3.834486 4.309851 3.952150 4.793980 33 H 4.128556 4.489986 3.600782 5.458342 5.742157 34 H 2.888381 4.132012 4.740907 4.163708 5.122268 35 H 4.573335 3.848954 4.086573 5.597078 5.005700 36 H 3.398187 2.998776 5.344249 4.179506 3.846816 37 H 4.559788 4.625167 4.298080 5.519350 5.571651 38 H 4.022772 2.918538 4.926468 5.081358 4.236783 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660704 4.801592 7.060753 4.346244 5.358901 43 H 7.565817 8.337012 2.207955 8.900180 9.581543 44 H 5.748219 4.895789 7.966436 6.310731 5.522879 45 H 9.241561 9.551482 2.739010 10.604806 10.885629 46 H 7.313457 6.601681 2.664370 8.576640 7.966107 47 H 11.237180 11.178206 4.653450 12.602203 12.552807 48 H 9.734371 8.808975 4.626269 10.970968 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868514 0.000000 23 C 5.043282 8.835303 0.000000 24 C 7.775681 2.538228 9.791867 0.000000 25 C 2.087989 7.680946 5.595088 7.925380 0.000000 26 C 8.844689 3.029943 11.092069 1.398755 9.069864 27 C 7.889278 3.766729 9.742781 1.398227 7.678745 28 C 9.864774 4.410949 12.192863 2.419303 9.875375 29 C 9.015287 4.948617 10.974844 2.418631 8.610441 30 C 9.945696 5.212615 12.144153 2.795255 9.669867 31 C 11.167841 6.623557 13.418102 4.229659 10.739283 32 H 4.940901 4.218813 4.815520 5.690457 6.035506 33 H 3.203854 3.832680 6.120534 4.605634 3.871771 34 H 2.648082 4.578747 5.108105 5.994949 4.136968 35 H 6.393200 4.854215 5.749661 4.886784 6.519110 36 H 6.153573 5.777887 4.341755 6.391555 6.577653 37 H 7.003238 4.628215 5.943317 5.360818 7.591876 38 H 3.702621 5.675479 5.133697 5.598713 3.171078 39 H 4.708097 7.286804 3.369636 7.427930 4.306943 40 H 4.986872 8.486828 2.159289 9.959136 6.266771 41 H 5.781215 9.433181 2.138943 9.846515 5.544529 42 H 1.080659 6.923273 5.139225 8.155135 3.146952 43 H 7.607721 1.079181 9.805860 2.942460 8.489494 44 H 3.132014 8.509073 6.182849 8.500622 1.080530 45 H 9.029438 2.734903 11.337359 2.159062 9.482274 46 H 7.255473 4.024913 8.833435 2.140989 6.933512 47 H 10.735273 5.073700 13.185210 3.402323 10.807122 48 H 9.313796 5.888655 11.124708 3.401640 8.674873 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720102 2.452916 2.454207 1.434405 32 H 6.809180 6.133864 8.073760 7.511003 8.384840 33 H 5.709565 4.866150 6.793955 6.099980 6.965718 34 H 7.037257 6.422674 8.245251 7.725907 8.553202 35 H 6.208888 4.685950 7.148651 5.868583 7.006718 36 H 7.673299 6.362443 8.730109 7.598707 8.701644 37 H 6.500651 5.568153 7.600452 6.816535 7.742319 38 H 6.934356 5.214813 7.774861 6.282938 7.495163 39 H 8.815326 7.018250 9.696778 8.090652 9.378230 40 H 11.126211 10.208083 12.358852 11.536328 12.551058 41 H 11.224210 9.494970 12.156473 10.573946 11.864471 42 H 9.154316 8.433627 10.255841 9.616251 10.469787 43 H 2.921020 4.307787 4.254799 5.307929 5.290335 44 H 9.644615 8.103615 10.338549 8.912579 10.006138 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282758 3.277207 0.000000 34 H 9.915864 2.613033 1.778631 0.000000 35 H 8.253170 3.057151 4.231627 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540444 1.774279 37 H 9.057412 2.480724 4.851981 4.875150 1.772863 38 H 8.660191 4.038192 2.586018 3.467530 3.459958 39 H 10.528898 4.291892 4.529122 4.591822 3.529978 40 H 13.912169 4.480258 6.133128 4.639567 6.470637 41 H 13.013088 5.771305 6.598841 6.124998 5.566011 42 H 11.739091 4.899306 3.588786 2.548363 6.825069 43 H 6.630674 5.153875 4.677183 5.364109 5.908638 44 H 10.977124 6.968149 4.766737 5.188991 7.119657 45 H 4.581280 6.841835 5.931412 7.069489 6.667536 46 H 4.598914 5.560677 4.360252 5.905435 3.838048 47 H 2.670947 8.953424 7.691451 9.091722 8.164392 48 H 2.672875 8.037522 6.577202 8.241480 6.090480 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128706 4.680004 2.435977 0.000000 40 H 4.990793 6.172175 6.056496 4.945695 0.000000 41 H 4.505566 6.271612 4.790550 2.501494 4.290933 42 H 6.420776 7.176766 4.530109 5.371915 4.624035 43 H 6.813183 5.588173 6.670875 8.347801 9.325444 44 H 7.261054 8.340702 3.696197 4.694896 7.081780 45 H 7.979238 6.701761 7.471925 9.321983 11.165785 46 H 5.535872 4.965221 4.288139 5.996066 9.448528 47 H 9.713310 8.508999 8.810385 10.755602 13.263514 48 H 7.846757 7.236262 6.354752 8.060403 11.875644 41 42 43 44 45 41 H 0.000000 42 H 6.240392 0.000000 43 H 10.477869 7.589927 0.000000 44 H 5.812867 4.161988 9.319764 0.000000 45 H 11.661204 9.215365 2.264149 10.139412 0.000000 46 H 8.474611 7.866851 4.773342 7.333104 4.286455 47 H 13.207974 11.078397 4.708015 11.277633 2.455117 48 H 10.516633 10.006987 6.327847 8.855480 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989600625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2891 1266. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000795 -0.000000705 2 9 0.000000163 -0.000000867 -0.000000140 3 9 -0.000000002 0.000000228 -0.000000057 4 8 -0.000000090 0.000000556 0.000000378 5 7 0.000000018 -0.000000175 0.000000858 6 7 -0.000000125 -0.000000082 -0.000000235 7 7 -0.000000429 0.000000032 0.000001262 8 7 0.000000138 -0.000000437 0.000001783 9 7 -0.000000271 0.000001024 0.000000134 10 6 -0.000000031 -0.000000043 -0.000000015 11 6 0.000000175 -0.000000078 -0.000000717 12 6 0.000000020 -0.000000394 0.000000358 13 6 -0.000000057 0.000000027 0.000000086 14 6 0.000000025 0.000000366 -0.000000875 15 6 0.000000088 -0.000000458 -0.000000695 16 6 0.000000208 -0.000000334 -0.000000330 17 6 -0.000000035 0.000000532 0.000000155 18 6 0.000000275 -0.000000256 -0.000000384 19 6 -0.000000105 -0.000000325 -0.000000280 20 6 -0.000000053 0.000000565 0.000000062 21 6 -0.000000194 -0.000000849 0.000001252 22 6 0.000000189 -0.000000834 -0.000000644 23 6 -0.000000045 0.000000091 0.000000037 24 6 0.000000118 -0.000000058 -0.000000371 25 6 -0.000000041 -0.000000044 0.000001282 26 6 -0.000000036 -0.000000244 -0.000000609 27 6 -0.000000078 0.000000507 0.000000036 28 6 -0.000000068 0.000000080 -0.000000501 29 6 -0.000000051 0.000000741 0.000000015 30 6 -0.000000057 0.000000507 -0.000000025 31 6 0.000000235 0.000000852 -0.000000214 32 1 0.000000087 -0.000000527 -0.000000621 33 1 0.000000003 -0.000000462 0.000000424 34 1 0.000000063 -0.000000830 0.000000289 35 1 0.000000017 0.000000656 -0.000000746 36 1 0.000000036 0.000000417 -0.000000964 37 1 0.000000174 0.000000177 -0.000001338 38 1 -0.000000099 0.000000420 0.000000538 39 1 -0.000000134 0.000000855 0.000000181 40 1 0.000000121 -0.000000660 -0.000000248 41 1 -0.000000117 0.000000956 0.000000168 42 1 -0.000000056 -0.000001104 0.000001159 43 1 0.000000219 -0.000001061 -0.000000652 44 1 -0.000000300 0.000000377 0.000001903 45 1 0.000000114 -0.000000719 -0.000000529 46 1 -0.000000143 0.000000651 -0.000000135 47 1 0.000000081 -0.000000154 -0.000000422 48 1 -0.000000097 0.000001173 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000064 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 119 207 DE= 1.14D-11 DEPred=-1.63D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00294 0.00327 0.00373 0.00518 0.00691 Eigenvalues --- 0.01014 0.01180 0.01241 0.01587 0.01833 Eigenvalues --- 0.01879 0.02007 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02305 Eigenvalues --- 0.02308 0.02322 0.02387 0.02517 0.02543 Eigenvalues --- 0.02845 0.02976 0.03363 0.03988 0.04977 Eigenvalues --- 0.05218 0.05345 0.05495 0.05612 0.05690 Eigenvalues --- 0.05864 0.06210 0.06613 0.06821 0.07845 Eigenvalues --- 0.08526 0.08628 0.09110 0.09463 0.12751 Eigenvalues --- 0.14246 0.15494 0.15853 0.15988 0.16003 Eigenvalues --- 0.16004 0.16004 0.16024 0.16029 0.16039 Eigenvalues --- 0.16072 0.16148 0.16244 0.17010 0.17812 Eigenvalues --- 0.18274 0.19971 0.21964 0.22051 0.22263 Eigenvalues --- 0.22939 0.23181 0.23440 0.24165 0.24259 Eigenvalues --- 0.24557 0.24912 0.24950 0.25128 0.25455 Eigenvalues --- 0.25760 0.26048 0.26530 0.27450 0.27938 Eigenvalues --- 0.28999 0.29440 0.29864 0.30968 0.32279 Eigenvalues --- 0.32845 0.33079 0.34501 0.34647 0.34723 Eigenvalues --- 0.34797 0.34975 0.35130 0.35275 0.35492 Eigenvalues --- 0.35548 0.35596 0.35636 0.35677 0.35733 Eigenvalues --- 0.35900 0.35945 0.36080 0.36125 0.36606 Eigenvalues --- 0.38408 0.41325 0.42920 0.43016 0.43134 Eigenvalues --- 0.43689 0.44730 0.45900 0.46543 0.46962 Eigenvalues --- 0.47383 0.47505 0.47979 0.48178 0.49122 Eigenvalues --- 0.49749 0.50095 0.51601 0.52460 0.53046 Eigenvalues --- 0.54068 0.55268 0.56774 0.59804 0.63880 Eigenvalues --- 0.66504 0.72679 1.31142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.34666500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93504550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.09651 D12 -3.12426 0.00000 0.00000 0.00001 0.00001 -3.12425 D13 2.11073 0.00000 0.00000 0.00002 0.00002 2.11075 D14 -2.08584 0.00000 0.00000 0.00002 0.00002 -2.08582 D15 -0.02342 0.00000 0.00000 0.00002 0.00002 -0.02339 D16 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11065 -0.00000 0.00000 -0.00001 -0.00001 -3.11066 D19 0.03583 -0.00000 0.00000 -0.00001 -0.00001 0.03582 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00000 -0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00000 0.00000 0.00340 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 0.00000 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-0.00000 1.14869 D48 -3.08334 0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 0.00000 0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 -0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 -0.00000 -0.00000 -0.97506 D53 2.17369 -0.00000 0.00000 -0.00000 -0.00000 2.17368 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94784 -0.00000 0.00000 -0.00001 -0.00001 1.94783 D64 -1.22013 0.00000 0.00000 -0.00001 -0.00001 -1.22014 D65 -2.15825 -0.00000 0.00000 -0.00001 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-0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 0.00001 0.00001 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02262 0.00000 0.00000 0.00003 0.00003 -3.02259 D90 0.11992 0.00000 0.00000 0.00003 0.00003 0.11996 D91 0.12567 0.00000 0.00000 0.00004 0.00004 0.12570 D92 -3.01497 0.00000 0.00000 0.00004 0.00004 -3.01494 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D102 0.01526 0.00000 0.00000 0.00001 0.00001 0.01527 D103 0.00575 0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13033 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000017 0.000004 NO Predicted change in Energy=-1.481569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759746 2.566662 2 9 0 -3.543446 -1.055019 1.754647 3 9 0 -7.013408 -1.082249 -1.381408 4 8 0 -0.862330 0.244484 -1.287210 5 7 0 -2.099026 2.037830 0.691488 6 7 0 1.536901 -1.035413 0.247049 7 7 0 -1.809546 2.731373 -0.433512 8 7 0 -3.459849 3.749816 0.707991 9 7 0 8.612172 1.017430 -1.643660 10 6 0 -1.548992 -0.227376 -0.153784 11 6 0 -0.892898 -1.582426 0.254264 12 6 0 -1.400887 0.801083 0.990621 13 6 0 -3.031320 -0.457727 -0.478491 14 6 0 -0.803449 -2.536940 -0.940218 15 6 0 0.470511 -1.411108 0.874465 16 6 0 -3.957856 -0.859285 0.478595 17 6 0 -3.517294 -0.278520 -1.772413 18 6 0 2.641098 -0.992002 1.073309 19 6 0 -5.295856 -1.076203 0.211071 20 6 0 -4.853218 -0.484073 -2.093820 21 6 0 -3.086820 2.660104 1.352029 22 6 0 2.395866 -1.350549 2.367406 23 6 0 -5.720541 -0.879297 -1.091548 24 6 0 3.935182 -0.570503 0.506053 25 6 0 -2.652979 3.745243 -0.378276 26 6 0 5.119434 -0.637617 1.247376 27 6 0 3.985961 -0.089394 -0.805814 28 6 0 6.322549 -0.229841 0.699578 29 6 0 5.185193 0.320013 -1.363233 30 6 0 6.361200 0.252941 -0.611905 31 6 0 7.606800 0.676019 -1.183748 32 1 0 -1.543582 -2.021503 1.015016 33 1 0 -0.341150 1.025301 1.121049 34 1 0 -1.805793 0.414217 1.924124 35 1 0 -0.140025 -2.123278 -1.698992 36 1 0 -1.788611 -2.697626 -1.382202 37 1 0 -0.408846 -3.503375 -0.619127 38 1 0 -1.035535 1.201920 -1.363731 39 1 0 -2.814125 0.022700 -2.538476 40 1 0 -5.978577 -1.386719 0.991351 41 1 0 -5.223748 -0.343235 -3.101750 42 1 0 -3.491591 2.291181 2.283630 43 1 0 3.081602 -1.391261 3.199717 44 1 0 -2.680969 4.504533 -1.146547 45 1 0 5.108592 -1.019327 2.261960 46 1 0 3.068366 -0.041350 -1.378745 47 1 0 7.236031 -0.286038 1.280179 48 1 0 5.216748 0.693634 -2.380243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629864 4.257932 6.293239 0.000000 5 N 5.098626 3.575244 6.179235 2.942916 0.000000 6 N 2.557510 5.299354 8.704129 3.122242 4.781454 7 N 5.972406 4.704382 6.520920 2.794752 1.352932 8 N 7.172573 4.918223 6.351553 4.797425 2.187009 9 N 9.349651 12.790722 15.768202 9.512660 11.010172 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691028 2.935883 6.377606 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118977 6.393307 2.803603 5.026878 15 C 1.748576 4.124726 7.823437 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611619 3.608557 2.749143 3.667120 18 C 2.536731 6.222280 9.962092 4.401699 5.638656 19 C 6.514867 2.335384 2.342224 4.862635 4.488622 20 C 7.391056 4.105140 2.351971 4.136255 4.658703 21 C 5.970960 3.764671 6.074124 4.212976 1.341372 22 C 1.717605 5.978147 10.132129 5.149388 5.873148 23 C 7.476087 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597606 11.121872 5.186147 6.576431 25 C 7.105460 5.327739 6.582119 4.035827 2.089622 26 C 4.709789 8.687752 12.422321 6.556198 7.718367 27 C 4.970125 8.011264 11.059077 4.883558 6.617707 28 C 6.082374 9.956503 13.524232 7.469592 8.721543 29 C 6.287467 9.370220 12.278947 6.048473 7.760968 30 C 6.764312 10.267099 13.463098 7.255032 8.744145 31 C 8.194885 11.660130 14.726882 8.480748 9.978681 32 H 2.772960 2.341068 6.045168 3.301370 4.109911 33 H 3.318800 3.870901 7.431224 2.584767 2.073611 34 H 3.408562 2.281845 6.347063 3.351358 2.059488 35 H 4.370561 4.965085 6.959022 2.509499 5.183329 36 H 4.781767 3.951888 5.468816 3.085940 5.178908 37 H 3.809010 4.631950 7.075533 3.833853 5.939644 38 H 5.231708 4.594308 6.399430 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873601 40 H 6.910532 2.573424 2.606447 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460954 42 H 5.864605 3.388151 6.100470 4.883941 2.130338 43 H 2.453821 6.789149 11.090151 6.193769 6.699909 44 H 8.045484 6.330040 7.073707 4.634140 3.130760 45 H 4.441693 8.666972 12.657843 7.060152 7.985133 46 H 4.893056 7.386591 10.135367 3.942138 5.942289 47 H 6.784520 10.817282 14.517732 8.512133 9.637957 48 H 7.108816 9.843581 12.398715 6.192870 8.047542 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630817 12.598805 0.000000 10 C 3.215015 2.983342 4.495785 10.344976 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559847 12 C 3.543475 2.433346 3.607524 10.356041 1.545744 13 C 4.661412 3.415423 4.392584 11.794262 1.534859 14 C 3.023479 5.387402 7.021136 10.088722 2.551157 15 C 1.293053 4.906079 6.489266 8.861456 2.556738 16 C 5.502453 4.282522 4.641599 12.885326 2.569405 17 C 5.495088 3.710595 4.731088 12.199180 2.548880 18 C 1.379797 5.995186 7.735622 6.861010 4.432523 19 C 6.832974 5.202642 5.187322 14.186493 3.859096 20 C 6.827684 4.728600 5.264735 13.556323 3.840253 21 C 6.021347 2.196512 1.319623 12.187656 3.601379 22 C 2.309339 6.495593 7.940830 7.767782 4.814543 23 C 7.381509 5.363378 5.456899 14.468209 4.325069 24 C 2.456619 6.692314 8.566938 5.386746 5.534373 25 C 6.387550 1.319986 1.353158 11.659579 4.129272 26 C 3.740780 7.885825 9.651145 4.826644 6.826379 27 C 2.828668 6.456255 8.513003 4.829998 5.574933 28 C 4.874029 8.728325 10.560921 3.505542 7.917663 29 C 4.211915 7.456904 9.528393 3.508449 6.863793 30 C 5.066707 8.540230 10.508247 2.591493 7.937991 31 C 6.466827 9.667208 11.640344 1.157089 9.257725 32 H 3.324383 4.975821 6.088880 10.928998 2.141265 33 H 2.921899 2.735603 4.161716 9.370467 2.157146 34 H 4.010936 3.305702 3.916771 11.028460 2.189815 35 H 2.789733 5.287379 7.162962 9.298821 2.822641 36 H 4.059118 5.511304 6.980791 11.047456 2.769217 37 H 3.259913 6.392847 7.979890 10.142294 3.499807 38 H 3.770636 1.950289 4.081802 9.653531 1.941776 39 H 5.273535 3.574488 4.984767 11.504366 2.711061 40 H 7.560411 6.030732 5.727850 15.020425 4.719813 41 H 7.576275 5.313142 5.863321 13.978917 4.712511 42 H 6.363930 3.225818 2.147385 12.788554 4.007219 43 H 3.351265 7.356616 8.685042 7.736103 5.834638 44 H 7.100953 2.100451 2.148386 11.829710 4.965673 45 H 4.100866 8.318291 9.928632 5.628261 7.126460 46 H 2.444740 5.689946 7.832305 5.650219 4.780704 47 H 5.840292 9.688342 11.446282 3.484484 8.901479 48 H 4.840820 7.570399 9.703647 3.489456 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563011 3.644047 1.393744 3.627390 4.918466 18 C 3.675400 4.422627 5.905070 4.278555 2.219603 19 C 4.432174 4.393483 2.446658 4.862195 5.814056 20 C 4.733288 4.804581 2.435015 4.684623 6.165404 21 C 4.900760 2.535537 3.615903 6.121883 5.427471 22 C 3.916007 4.576068 6.192787 4.752212 2.437116 23 C 5.060804 5.081192 2.790246 5.191192 6.517450 24 C 4.939407 5.530794 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221154 6.572850 6.157395 26 C 6.166609 6.682093 8.333412 6.593446 4.727561 27 C 5.211159 5.747891 7.034560 5.380241 4.114444 28 C 7.354622 7.797369 9.430516 7.667561 5.972632 29 C 6.571055 7.010600 8.300526 6.648681 5.498391 30 C 7.532646 7.944717 9.420311 7.695675 6.299093 31 C 8.911415 9.267251 10.721583 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834565 4.233022 3.100831 35 H 2.162070 4.168414 3.552923 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021581 1.092157 2.716923 38 H 3.223482 2.416014 2.742487 3.769920 3.755744 39 H 3.750592 3.880418 2.126387 3.626155 4.949020 40 H 5.142541 5.073631 3.421957 5.642333 6.450193 41 H 5.617356 5.715875 3.420722 5.387356 7.026751 42 H 5.086881 2.874596 3.923984 6.397660 5.602761 43 H 4.950645 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019270 7.290404 7.000795 45 H 6.353409 6.877755 8.607185 6.892701 4.856998 46 H 4.553378 5.128139 6.179806 4.627227 3.701628 47 H 8.295337 8.709881 10.418296 8.638864 6.870419 48 H 7.031988 7.427473 8.542418 6.982338 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821509 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729302 4.310796 6.798868 4.487942 4.987975 22 C 6.646709 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249585 9.165304 25 C 4.861955 4.345265 7.250920 5.529781 5.066681 26 C 9.112483 9.156481 2.509589 10.475904 10.518600 27 C 8.083728 7.567622 2.480818 9.389354 8.941242 28 C 10.302027 10.145719 3.778048 11.659430 11.522390 29 C 9.400980 8.732637 3.759061 10.690194 10.097030 30 C 10.435955 9.960615 4.269542 11.761414 11.335891 31 C 11.783964 11.180480 5.703928 13.095585 12.546955 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128556 4.489985 3.600777 5.458342 5.742156 34 H 2.888380 4.132010 4.740904 4.163706 5.122265 35 H 4.573335 3.848956 4.086574 5.597080 5.005703 36 H 3.398189 2.998780 5.344250 4.179510 3.846821 37 H 4.559790 4.625171 4.298080 5.519354 5.571656 38 H 4.022771 2.918535 4.926468 5.081356 4.236780 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660736 4.801615 7.060739 4.346280 5.358930 43 H 7.565810 8.337008 2.207954 8.900173 9.581539 44 H 5.748223 4.895789 7.966433 6.310735 5.522879 45 H 9.241563 9.551485 2.739008 10.604807 10.885632 46 H 7.313449 6.601677 2.664370 8.576635 7.966106 47 H 11.237182 11.178210 4.653450 12.602205 12.552810 48 H 9.734365 8.808974 4.626269 10.970965 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775669 2.538228 9.791868 0.000000 25 C 2.087989 7.680932 5.595092 7.925375 0.000000 26 C 8.844689 3.029944 11.092070 1.398755 9.069874 27 C 7.889249 3.766727 9.742780 1.398227 7.678721 28 C 9.864771 4.410949 12.192864 2.419302 9.875382 29 C 9.015259 4.948615 10.974844 2.418631 8.610417 30 C 9.945680 5.212614 12.144154 2.795255 9.669859 31 C 11.167823 6.623556 13.418104 4.229659 10.739273 32 H 4.940912 4.218813 4.815521 5.690456 6.035510 33 H 3.203847 3.832666 6.120533 4.605630 3.871771 34 H 2.648081 4.578738 5.108102 5.994947 4.136968 35 H 6.393206 4.854220 5.749664 4.886783 6.519108 36 H 6.153588 5.777891 4.341759 6.391554 6.577656 37 H 7.003248 4.628223 5.943322 5.360816 7.591878 38 H 3.702625 5.675474 5.133695 5.598715 3.171079 39 H 4.708109 7.286803 3.369637 7.427933 4.306943 40 H 4.986895 8.486822 2.159289 9.959134 6.266778 41 H 5.781233 9.433179 2.138943 9.846517 5.544530 42 H 1.080659 6.923248 5.139258 8.155119 3.146952 43 H 7.607691 1.079181 9.805855 2.942459 8.489472 44 H 3.132014 8.509061 6.182851 8.500620 1.080530 45 H 9.029451 2.734905 11.337361 2.159061 9.482298 46 H 7.255433 4.024911 8.833433 2.140989 6.933471 47 H 10.735278 5.073701 13.185212 3.402323 10.807138 48 H 9.313758 5.888652 11.124708 3.401640 8.674836 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133865 8.073758 7.511004 8.384840 33 H 5.709574 4.866131 6.793961 6.099964 6.965714 34 H 7.037266 6.422662 8.245257 7.725896 8.553199 35 H 6.208879 4.685959 7.148644 5.868591 7.006718 36 H 7.673291 6.362450 8.730102 7.598714 8.701644 37 H 6.500637 5.568164 7.600440 6.816543 7.742318 38 H 6.934365 5.214804 7.774869 6.282931 7.495165 39 H 8.815330 7.018251 9.696782 8.090654 9.378234 40 H 11.126210 10.208079 12.358851 11.536324 12.551056 41 H 11.224213 9.494972 12.156477 10.573949 11.864475 42 H 9.154312 8.433597 10.255833 9.616220 10.469767 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644628 8.103592 10.338559 8.912557 10.006132 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282753 3.277209 0.000000 34 H 9.915861 2.613037 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540446 1.774279 37 H 9.057412 2.480725 4.851980 4.875153 1.772862 38 H 8.660192 4.038193 2.586020 3.467530 3.459953 39 H 10.528902 4.291893 4.529121 4.591820 3.529980 40 H 13.912168 4.480256 6.133127 4.639565 6.470638 41 H 13.013092 5.771306 6.598840 6.124995 5.566015 42 H 11.739068 4.899322 3.588777 2.548362 6.825079 43 H 6.630672 5.153877 4.677165 5.364096 5.908645 44 H 10.977116 6.968152 4.766739 5.188992 7.119654 45 H 4.581282 6.841830 5.931431 7.069505 6.667521 46 H 4.598915 5.560680 4.360220 5.905414 3.838068 47 H 2.670947 8.953421 7.691464 9.091733 8.164382 48 H 2.672875 8.037525 6.577178 8.241463 6.090494 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128709 4.680008 2.435973 0.000000 40 H 4.990797 6.172178 6.056495 4.945695 0.000000 41 H 4.505571 6.271617 4.790547 2.501494 4.290933 42 H 6.420798 7.176781 4.530115 5.371933 4.624071 43 H 6.813189 5.588186 6.670867 8.347799 9.325436 44 H 7.261056 8.340702 3.696197 4.694894 7.081785 45 H 7.979224 6.701737 7.471940 9.321988 11.165785 46 H 5.535887 4.965244 4.288118 5.996064 9.448522 47 H 9.713300 8.508982 8.810397 10.755607 13.263514 48 H 7.846769 7.236278 6.354738 8.060403 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240419 0.000000 43 H 10.477867 7.589892 0.000000 44 H 5.812865 4.161989 9.319744 0.000000 45 H 11.661207 9.215372 2.264158 10.139439 0.000000 46 H 8.474612 7.866812 4.773337 7.333064 4.286455 47 H 13.207978 11.078395 4.708017 11.277653 2.455118 48 H 10.516635 10.006948 6.327842 8.855443 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991451716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3421 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000001036 -0.000000529 2 9 0.000000104 -0.000000847 -0.000000275 3 9 0.000000086 0.000000215 -0.000000048 4 8 -0.000000072 0.000000423 0.000000209 5 7 -0.000000027 -0.000000522 0.000001256 6 7 0.000000104 0.000000064 -0.000000519 7 7 -0.000000025 -0.000000092 0.000000984 8 7 -0.000000233 -0.000000828 0.000001495 9 7 -0.000000120 0.000001017 0.000000046 10 6 0.000000001 0.000000038 -0.000000165 11 6 0.000000023 -0.000000242 -0.000000578 12 6 -0.000000079 -0.000000396 0.000000469 13 6 0.000000016 0.000000038 0.000000165 14 6 0.000000088 0.000000347 -0.000000883 15 6 0.000000198 -0.000000269 -0.000000581 16 6 -0.000000111 -0.000000410 -0.000000135 17 6 -0.000000053 0.000000508 0.000000074 18 6 -0.000000112 -0.000000350 -0.000000528 19 6 0.000000298 -0.000000309 -0.000000049 20 6 -0.000000073 0.000000583 0.000000046 21 6 -0.000000132 -0.000000387 0.000001123 22 6 0.000000150 -0.000000834 -0.000000541 23 6 -0.000000208 0.000000117 -0.000000085 24 6 0.000000057 -0.000000003 -0.000000358 25 6 -0.000000324 0.000000527 0.000001873 26 6 0.000000117 -0.000000254 -0.000000331 27 6 -0.000000026 0.000000475 -0.000000230 28 6 0.000000121 0.000000052 -0.000000302 29 6 -0.000000085 0.000000760 -0.000000131 30 6 -0.000000108 0.000000506 -0.000000135 31 6 -0.000000044 0.000000833 -0.000000051 32 1 0.000000092 -0.000000458 -0.000000690 33 1 0.000000066 -0.000000464 0.000000431 34 1 0.000000106 -0.000000814 0.000000264 35 1 0.000000022 0.000000646 -0.000000781 36 1 0.000000058 0.000000453 -0.000000923 37 1 0.000000132 0.000000228 -0.000001293 38 1 -0.000000162 0.000000448 0.000000563 39 1 -0.000000092 0.000000867 0.000000126 40 1 0.000000083 -0.000000661 -0.000000276 41 1 -0.000000134 0.000000958 0.000000115 42 1 0.000000073 -0.000001096 0.000000977 43 1 0.000000179 -0.000001126 -0.000000647 44 1 -0.000000217 0.000000261 0.000001884 45 1 0.000000130 -0.000000590 -0.000000608 46 1 -0.000000074 0.000000632 -0.000000103 47 1 0.000000058 -0.000000126 -0.000000405 48 1 -0.000000123 0.000001120 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000062 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 119 208 DE= 2.36D-11 DEPred=-1.48D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00327 0.00348 0.00394 0.00519 0.00690 Eigenvalues --- 0.01025 0.01189 0.01240 0.01587 0.01831 Eigenvalues --- 0.01879 0.02010 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02207 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02269 0.02276 0.02305 Eigenvalues --- 0.02308 0.02322 0.02388 0.02515 0.02543 Eigenvalues --- 0.02858 0.02976 0.03352 0.03988 0.04979 Eigenvalues --- 0.05235 0.05351 0.05495 0.05612 0.05690 Eigenvalues --- 0.05865 0.06207 0.06639 0.06828 0.07827 Eigenvalues --- 0.08516 0.08596 0.09092 0.09463 0.12753 Eigenvalues --- 0.14251 0.15494 0.15843 0.15988 0.16003 Eigenvalues --- 0.16003 0.16004 0.16024 0.16030 0.16039 Eigenvalues --- 0.16077 0.16149 0.16244 0.17005 0.17798 Eigenvalues --- 0.18268 0.19957 0.21968 0.22071 0.22265 Eigenvalues --- 0.22932 0.23180 0.23439 0.24164 0.24260 Eigenvalues --- 0.24548 0.24914 0.24948 0.25132 0.25458 Eigenvalues --- 0.25759 0.26048 0.26539 0.27465 0.27929 Eigenvalues --- 0.28992 0.29439 0.29860 0.30978 0.32265 Eigenvalues --- 0.32847 0.33074 0.34504 0.34647 0.34724 Eigenvalues --- 0.34797 0.34973 0.35131 0.35284 0.35491 Eigenvalues --- 0.35548 0.35598 0.35635 0.35676 0.35733 Eigenvalues --- 0.35899 0.35946 0.36078 0.36126 0.36612 Eigenvalues --- 0.38403 0.41284 0.42913 0.43013 0.43132 Eigenvalues --- 0.43691 0.44731 0.45902 0.46543 0.46962 Eigenvalues --- 0.47383 0.47489 0.47977 0.48182 0.49091 Eigenvalues --- 0.49746 0.50096 0.51594 0.52472 0.53023 Eigenvalues --- 0.54007 0.55232 0.56769 0.59826 0.63857 Eigenvalues --- 0.66508 0.72498 1.31051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.31186990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.26602821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 -0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.107930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759762 2.566656 2 9 0 -3.543448 -1.055014 1.754647 3 9 0 -7.013405 -1.082245 -1.381413 4 8 0 -0.862330 0.244492 -1.287207 5 7 0 -2.099028 2.037831 0.691498 6 7 0 1.536902 -1.035406 0.247049 7 7 0 -1.809542 2.731383 -0.433495 8 7 0 -3.459872 3.749801 0.707992 9 7 0 8.612176 1.017418 -1.643667 10 6 0 -1.548991 -0.227370 -0.153782 11 6 0 -0.892897 -1.582422 0.254264 12 6 0 -1.400886 0.801086 0.990626 13 6 0 -3.031318 -0.457722 -0.478490 14 6 0 -0.803450 -2.536934 -0.940220 15 6 0 0.470513 -1.411107 0.874464 16 6 0 -3.957856 -0.859280 0.478595 17 6 0 -3.517291 -0.278514 -1.772413 18 6 0 2.641100 -0.992004 1.073307 19 6 0 -5.295856 -1.076199 0.211069 20 6 0 -4.853215 -0.484068 -2.093821 21 6 0 -3.086839 2.660091 1.352029 22 6 0 2.395871 -1.350564 2.367401 23 6 0 -5.720539 -0.879292 -1.091551 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652987 3.745244 -0.378264 26 6 0 5.119431 -0.637587 1.247385 27 6 0 3.985968 -0.089424 -0.805826 28 6 0 6.322547 -0.229813 0.699587 29 6 0 5.185201 0.319980 -1.363247 30 6 0 6.361202 0.252937 -0.611909 31 6 0 7.606803 0.676010 -1.183753 32 1 0 -1.543581 -2.021498 1.015015 33 1 0 -0.341150 1.025305 1.121054 34 1 0 -1.805790 0.414216 1.924129 35 1 0 -0.140026 -2.123272 -1.698994 36 1 0 -1.788612 -2.697618 -1.382204 37 1 0 -0.408848 -3.503370 -0.619130 38 1 0 -1.035533 1.201929 -1.363724 39 1 0 -2.814121 0.022706 -2.538474 40 1 0 -5.978578 -1.386715 0.991348 41 1 0 -5.223744 -0.343229 -3.101752 42 1 0 -3.491617 2.291156 2.283622 43 1 0 3.081609 -1.391289 3.199709 44 1 0 -2.680974 4.504538 -1.146530 45 1 0 5.108586 -1.019268 2.261980 46 1 0 3.068377 -0.041402 -1.378765 47 1 0 7.236025 -0.285986 1.280196 48 1 0 5.216759 0.693577 -2.380265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098638 3.575238 6.179235 2.942917 0.000000 6 N 2.557510 5.299357 8.704127 3.122241 4.781454 7 N 5.972416 4.704381 6.520929 2.794756 1.352932 8 N 7.172588 4.918203 6.351526 4.797420 2.187009 9 N 9.349652 12.790727 15.768201 9.512662 11.010182 10 C 3.871298 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091072 6.355016 2.390540 3.840853 12 C 3.691039 2.935882 6.377608 2.405902 1.451351 13 C 5.018818 2.367685 4.130656 2.419016 2.909608 14 C 3.909396 4.118978 6.393303 2.803605 5.026878 15 C 1.748576 4.124730 7.823437 3.031550 4.304786 16 C 5.218962 1.355860 3.584093 3.730771 3.448742 17 C 6.256460 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222284 9.962092 4.401701 5.638660 19 C 6.514872 2.335384 2.342224 4.862634 4.488619 20 C 7.391059 4.105141 2.351971 4.136253 4.658704 21 C 5.970975 3.764651 6.074101 4.212971 1.341372 22 C 1.717605 5.978154 10.132131 5.149392 5.873159 23 C 7.476091 3.587680 1.340416 4.990327 4.980383 24 C 3.983940 7.597610 11.121871 5.186148 6.576436 25 C 7.105472 5.327731 6.582113 4.035827 2.089622 26 C 4.709789 8.687752 12.422320 6.556194 7.718356 27 C 4.970126 8.011272 11.059078 4.883566 6.617731 28 C 6.082374 9.956503 13.524231 7.469589 8.721536 29 C 6.287469 9.370228 12.278948 6.048479 7.760990 30 C 6.764313 10.267103 13.463097 7.255034 8.744153 31 C 8.194886 11.660134 14.726881 8.480750 9.978691 32 H 2.772960 2.341071 6.045167 3.301370 4.109907 33 H 3.318814 3.870902 7.431225 2.584767 2.073611 34 H 3.408572 2.281845 6.347067 3.351358 2.059489 35 H 4.370557 4.965087 6.959019 2.509502 5.183331 36 H 4.781762 3.951889 5.468811 3.085942 5.178907 37 H 3.809000 4.631952 7.075528 3.833855 5.939643 38 H 5.231714 4.594308 6.399432 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329023 3.873604 40 H 6.910538 2.573424 2.606446 5.833408 5.183467 41 H 8.348632 5.187932 2.590097 4.760244 5.460956 42 H 5.864622 3.388120 6.100435 4.883933 2.130337 43 H 2.453820 6.789158 11.090154 6.193775 6.699925 44 H 8.045495 6.330033 7.073704 4.634140 3.130760 45 H 4.441693 8.666969 12.657842 7.060145 7.985109 46 H 4.893058 7.386603 10.135369 3.942154 5.942329 47 H 6.784519 10.817280 14.517729 8.512128 9.637941 48 H 7.108817 9.843591 12.398716 6.192880 8.047576 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605813 10.630823 12.598831 0.000000 10 C 3.215014 2.983345 4.495777 10.344978 0.000000 11 C 2.490623 4.463425 5.935303 10.035324 1.559847 12 C 3.543473 2.433345 3.607524 10.356047 1.545745 13 C 4.661412 3.415429 4.392567 11.794263 1.534859 14 C 3.023481 5.387408 7.021127 10.088720 2.551157 15 C 1.293053 4.906081 6.489268 8.861456 2.556739 16 C 5.502454 4.282525 4.641577 12.885329 2.569405 17 C 5.495086 3.710605 4.731071 12.199179 2.548880 18 C 1.379797 5.995188 7.735633 6.861011 4.432524 19 C 6.832974 5.202646 5.187296 14.186494 3.859096 20 C 6.827682 4.728610 5.264713 13.556321 3.840253 21 C 6.021349 2.196512 1.319623 12.187678 3.601371 22 C 2.309339 6.495599 7.940849 7.767783 4.814547 23 C 7.381508 5.363386 5.456874 14.468208 4.325069 24 C 2.456619 6.692315 8.566952 5.386746 5.534374 25 C 6.387550 1.319986 1.353158 11.659595 4.129269 26 C 3.740782 7.885809 9.651143 4.826643 6.826375 27 C 2.828666 6.456277 8.513039 4.829998 5.574940 28 C 4.874030 8.728312 10.560924 3.505542 7.917660 29 C 4.211913 7.456925 9.528430 3.508449 6.863799 30 C 5.066706 8.540234 10.508268 2.591493 7.937993 31 C 6.466826 9.667212 11.640369 1.157089 9.257726 32 H 3.324383 4.975822 6.088869 10.928998 2.141264 33 H 2.921899 2.735599 4.161721 9.370474 2.157147 34 H 4.010933 3.305702 3.916772 11.028464 2.189815 35 H 2.789735 5.287386 7.162957 9.298819 2.822642 36 H 4.059120 5.511311 6.980777 11.047454 2.769217 37 H 3.259916 6.392852 7.979880 10.142291 3.499807 38 H 3.770633 1.950294 4.081798 9.653533 1.941776 39 H 5.273532 3.574500 4.984754 11.504364 2.711061 40 H 7.560412 6.030736 5.727824 15.020428 4.719814 41 H 7.576272 5.313155 5.863300 13.978914 4.712511 42 H 6.363933 3.225817 2.147385 12.788581 4.007207 43 H 3.351265 7.356627 8.685070 7.736106 5.834643 44 H 7.100952 2.100451 2.148387 11.829725 4.965672 45 H 4.100870 8.318261 9.928614 5.628260 7.126453 46 H 2.444736 5.689988 7.832357 5.650219 4.780717 47 H 5.840294 9.688320 11.446275 3.484484 8.901474 48 H 4.840817 7.570434 9.703698 3.489457 7.181973 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844196 4.480142 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422630 5.905071 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862193 5.814057 20 C 4.733286 4.804582 2.435015 4.684619 6.165403 21 C 4.900753 2.535537 3.615886 6.121874 5.427473 22 C 3.916006 4.576076 6.192790 4.752208 2.437115 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939408 5.530797 7.036633 5.330404 3.584172 25 C 5.646417 3.479898 4.221150 6.572849 6.157396 26 C 6.166612 6.682084 8.333410 6.593456 4.727563 27 C 5.211157 5.747908 7.034565 5.380231 4.114443 28 C 7.354624 7.797363 9.430514 7.667568 5.972633 29 C 6.571054 7.010615 8.300530 6.648672 5.498390 30 C 7.532646 7.944722 9.420312 7.695674 6.299093 31 C 8.911415 9.267256 10.721584 9.006368 7.714853 32 H 1.093124 2.826294 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463368 4.141512 2.579865 34 H 2.758330 1.088596 2.834567 4.233021 3.100831 35 H 2.162071 4.168416 3.552923 1.089489 2.739091 36 H 2.173475 4.245183 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742488 3.769923 3.755744 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142542 5.073631 3.421957 5.642332 6.450196 41 H 5.617354 5.715877 3.420722 5.387352 7.026750 42 H 5.086869 2.874596 3.923960 6.397644 5.602762 43 H 4.950645 5.457043 7.195038 5.791822 3.496424 44 H 6.496963 4.463365 5.019267 7.290405 7.000796 45 H 6.353414 6.877736 8.607180 6.892718 4.857001 46 H 4.553375 5.128169 6.179814 4.627207 3.701626 47 H 8.295340 8.709869 10.418292 8.638876 6.870420 48 H 7.031985 7.427496 8.542424 6.982324 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729280 4.310780 6.798879 4.487918 4.987956 22 C 6.646713 7.297454 1.365057 7.992979 8.555850 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898369 7.798464 1.474481 9.249586 9.165303 25 C 4.861948 4.345263 7.250926 5.529773 5.066678 26 C 9.112482 9.156478 2.509590 10.475903 10.518598 27 C 8.083734 7.567624 2.480818 9.389358 8.941243 28 C 10.302027 10.145716 3.778049 11.659430 11.522388 29 C 9.400985 8.732638 3.759062 10.690198 10.097030 30 C 10.435957 9.960614 4.269542 11.761416 11.335890 31 C 11.783966 11.180478 5.703928 13.095586 12.546954 32 H 2.732622 3.834486 4.309851 3.952150 4.793979 33 H 4.128556 4.489985 3.600782 5.458342 5.742157 34 H 2.888382 4.132013 4.740905 4.163709 5.122269 35 H 4.573336 3.848953 4.086573 5.597078 5.005700 36 H 3.398188 2.998776 5.344249 4.179507 3.846817 37 H 4.559789 4.625168 4.298079 5.519351 5.571652 38 H 4.022772 2.918538 4.926468 5.081357 4.236782 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660703 4.801592 7.060752 4.346244 5.358902 43 H 7.565816 8.337011 2.207955 8.900178 9.581542 44 H 5.748218 4.895789 7.966437 6.310730 5.522878 45 H 9.241560 9.551481 2.739010 10.604805 10.885629 46 H 7.313458 6.601682 2.664370 8.576641 7.966108 47 H 11.237180 11.178206 4.653451 12.602203 12.552807 48 H 9.734372 8.808976 4.626269 10.970970 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868511 0.000000 23 C 5.043281 8.835302 0.000000 24 C 7.775681 2.538228 9.791868 0.000000 25 C 2.087989 7.680944 5.595086 7.925383 0.000000 26 C 8.844687 3.029943 11.092069 1.398755 9.069863 27 C 7.889282 3.766729 9.742782 1.398227 7.678751 28 C 9.864774 4.410949 12.192863 2.419303 9.875376 29 C 9.015291 4.948617 10.974845 2.418631 8.610448 30 C 9.945699 5.212615 12.144154 2.795255 9.669871 31 C 11.167844 6.623557 13.418103 4.229659 10.739287 32 H 4.940901 4.218813 4.815520 5.690457 6.035506 33 H 3.203854 3.832678 6.120534 4.605634 3.871771 34 H 2.648082 4.578744 5.108106 5.994948 4.136968 35 H 6.393200 4.854216 5.749661 4.886784 6.519110 36 H 6.153573 5.777888 4.341755 6.391554 6.577653 37 H 7.003238 4.628216 5.943318 5.360817 7.591876 38 H 3.702621 5.675478 5.133696 5.598715 3.171079 39 H 4.708098 7.286803 3.369637 7.427931 4.306944 40 H 4.986871 8.486827 2.159289 9.959136 6.266769 41 H 5.781216 9.433180 2.138943 9.846515 5.544528 42 H 1.080659 6.923269 5.139224 8.155135 3.146952 43 H 7.607716 1.079181 9.805859 2.942460 8.489491 44 H 3.132014 8.509072 6.182848 8.500625 1.080530 45 H 9.029434 2.734903 11.337359 2.159062 9.482272 46 H 7.255479 4.024913 8.833436 2.140989 6.933520 47 H 10.735271 5.073700 13.185210 3.402323 10.807121 48 H 9.313803 5.888655 11.124710 3.401640 8.674882 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809181 6.133864 8.073760 7.511002 8.384840 33 H 5.709564 4.866152 6.793954 6.099982 6.965719 34 H 7.037255 6.422676 8.245249 7.725909 8.553202 35 H 6.208889 4.685948 7.148651 5.868581 7.006717 36 H 7.673300 6.362441 8.730109 7.598705 8.701643 37 H 6.500651 5.568149 7.600451 6.816531 7.742317 38 H 6.934356 5.214817 7.774861 6.282942 7.495165 39 H 8.815326 7.018252 9.696778 8.090654 9.378231 40 H 11.126210 10.208083 12.358852 11.536328 12.551058 41 H 11.224211 9.494971 12.156474 10.573947 11.864472 42 H 9.154314 8.433630 10.255840 9.616254 10.469789 43 H 2.921020 4.307787 4.254799 5.307929 5.290335 44 H 9.644615 8.103622 10.338550 8.912587 10.006143 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282759 3.277209 0.000000 34 H 9.915864 2.613034 1.778631 0.000000 35 H 8.253170 3.057151 4.231626 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540445 1.774279 37 H 9.057410 2.480724 4.851981 4.875150 1.772863 38 H 8.660193 4.038192 2.586017 3.467530 3.459957 39 H 10.528900 4.291892 4.529121 4.591823 3.529977 40 H 13.912170 4.480258 6.133128 4.639568 6.470637 41 H 13.013089 5.771305 6.598841 6.124998 5.566010 42 H 11.739093 4.899306 3.588786 2.548363 6.825069 43 H 6.630675 5.153876 4.677180 5.364105 5.908639 44 H 10.977129 6.968149 4.766737 5.188992 7.119657 45 H 4.581281 6.841835 5.931409 7.069485 6.667538 46 H 4.598915 5.560677 4.360256 5.905438 3.838044 47 H 2.670947 8.953425 7.691450 9.091719 8.164393 48 H 2.672875 8.037522 6.577205 8.241483 6.090477 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128705 4.680004 2.435976 0.000000 40 H 4.990794 6.172176 6.056495 4.945695 0.000000 41 H 4.505566 6.271613 4.790550 2.501494 4.290932 42 H 6.420776 7.176765 4.530110 5.371915 4.624033 43 H 6.813184 5.588176 6.670874 8.347800 9.325442 44 H 7.261055 8.340702 3.696198 4.694897 7.081778 45 H 7.979240 6.701763 7.471924 9.321983 11.165784 46 H 5.535869 4.965215 4.288144 5.996068 9.448529 47 H 9.713311 8.509000 8.810385 10.755602 13.263513 48 H 7.846754 7.236257 6.354756 8.060405 11.875645 41 42 43 44 45 41 H 0.000000 42 H 6.240393 0.000000 43 H 10.477868 7.589922 0.000000 44 H 5.812867 4.161988 9.319761 0.000000 45 H 11.661204 9.215360 2.264149 10.139410 0.000000 46 H 8.474612 7.866856 4.773342 7.333113 4.286455 47 H 13.207974 11.078395 4.708015 11.277633 2.455117 48 H 10.516634 10.006993 6.327847 8.855490 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989893026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3396 3179. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1423 432. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000000773 -0.000000758 2 9 0.000000158 -0.000000870 -0.000000155 3 9 -0.000000028 0.000000223 -0.000000060 4 8 -0.000000096 0.000000562 0.000000347 5 7 0.000000048 -0.000000098 0.000000632 6 7 -0.000000135 -0.000000169 -0.000000305 7 7 -0.000000620 -0.000000015 0.000001289 8 7 -0.000000025 -0.000000169 0.000001853 9 7 -0.000000149 0.000001073 0.000000080 10 6 -0.000000040 -0.000000032 0.000000040 11 6 0.000000188 -0.000000104 -0.000000639 12 6 -0.000000000 -0.000000400 0.000000379 13 6 -0.000000040 0.000000029 -0.000000003 14 6 0.000000040 0.000000361 -0.000000882 15 6 0.000000008 -0.000000454 -0.000000645 16 6 0.000000245 -0.000000329 -0.000000287 17 6 -0.000000035 0.000000525 0.000000171 18 6 0.000000341 -0.000000263 -0.000000389 19 6 -0.000000112 -0.000000340 -0.000000247 20 6 -0.000000022 0.000000580 0.000000069 21 6 -0.000000045 -0.000001000 0.000001382 22 6 0.000000166 -0.000000789 -0.000000614 23 6 -0.000000019 0.000000116 -0.000000013 24 6 0.000000119 -0.000000048 -0.000000370 25 6 0.000000201 -0.000000255 0.000001214 26 6 0.000000005 -0.000000299 -0.000000604 27 6 -0.000000041 0.000000558 0.000000007 28 6 -0.000000008 0.000000051 -0.000000592 29 6 0.000000033 0.000000813 0.000000063 30 6 -0.000000002 0.000000537 -0.000000070 31 6 -0.000000125 0.000000733 -0.000000045 32 1 0.000000118 -0.000000502 -0.000000654 33 1 -0.000000042 -0.000000469 0.000000436 34 1 0.000000073 -0.000000832 0.000000280 35 1 0.000000011 0.000000643 -0.000000757 36 1 0.000000055 0.000000426 -0.000000953 37 1 0.000000161 0.000000194 -0.000001336 38 1 -0.000000105 0.000000420 0.000000537 39 1 -0.000000161 0.000000845 0.000000201 40 1 0.000000106 -0.000000668 -0.000000234 41 1 -0.000000121 0.000000958 0.000000168 42 1 -0.000000058 -0.000001072 0.000001208 43 1 0.000000222 -0.000001048 -0.000000638 44 1 -0.000000322 0.000000397 0.000001894 45 1 0.000000131 -0.000000764 -0.000000572 46 1 -0.000000138 0.000000717 -0.000000116 47 1 0.000000059 -0.000000219 -0.000000444 48 1 -0.000000130 0.000001222 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000112 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 119 209 DE= 5.46D-12 DEPred=-2.11D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00327 0.00370 0.00523 0.00690 Eigenvalues --- 0.01010 0.01200 0.01257 0.01589 0.01843 Eigenvalues --- 0.01891 0.02001 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02209 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02275 0.02306 Eigenvalues --- 0.02308 0.02322 0.02386 0.02529 0.02543 Eigenvalues --- 0.02884 0.02980 0.03438 0.03987 0.04973 Eigenvalues --- 0.05195 0.05341 0.05495 0.05615 0.05691 Eigenvalues --- 0.05863 0.06218 0.06570 0.06826 0.07873 Eigenvalues --- 0.08532 0.08807 0.09463 0.09661 0.12749 Eigenvalues --- 0.14250 0.15494 0.15970 0.15989 0.16003 Eigenvalues --- 0.16004 0.16017 0.16027 0.16031 0.16041 Eigenvalues --- 0.16111 0.16242 0.16262 0.17077 0.17821 Eigenvalues --- 0.18378 0.20155 0.21959 0.22046 0.22262 Eigenvalues --- 0.22962 0.23186 0.23500 0.24193 0.24253 Eigenvalues --- 0.24608 0.24908 0.24980 0.25169 0.25494 Eigenvalues --- 0.25759 0.26049 0.26518 0.27440 0.28096 Eigenvalues --- 0.29034 0.29443 0.29859 0.31165 0.32381 Eigenvalues --- 0.32936 0.33106 0.34515 0.34649 0.34724 Eigenvalues --- 0.34799 0.34983 0.35131 0.35277 0.35492 Eigenvalues --- 0.35548 0.35600 0.35642 0.35681 0.35734 Eigenvalues --- 0.35903 0.35948 0.36117 0.36154 0.36712 Eigenvalues --- 0.38406 0.41464 0.43008 0.43037 0.43200 Eigenvalues --- 0.43690 0.44732 0.45906 0.46546 0.46972 Eigenvalues --- 0.47383 0.47685 0.48006 0.48177 0.49382 Eigenvalues --- 0.49767 0.50109 0.51625 0.52488 0.53077 Eigenvalues --- 0.54379 0.55585 0.56827 0.59869 0.64036 Eigenvalues --- 0.66513 0.72641 1.31518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.28479857D-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: 0.31920 0.68080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 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3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.781328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759751 2.566660 2 9 0 -3.543446 -1.055016 1.754647 3 9 0 -7.013408 -1.082248 -1.381409 4 8 0 -0.862330 0.244486 -1.287210 5 7 0 -2.099026 2.037830 0.691491 6 7 0 1.536901 -1.035411 0.247049 7 7 0 -1.809546 2.731376 -0.433507 8 7 0 -3.459858 3.749810 0.707992 9 7 0 8.612174 1.017426 -1.643661 10 6 0 -1.548991 -0.227374 -0.153784 11 6 0 -0.892898 -1.582425 0.254264 12 6 0 -1.400886 0.801085 0.990622 13 6 0 -3.031319 -0.457725 -0.478490 14 6 0 -0.803449 -2.536938 -0.940219 15 6 0 0.470511 -1.411108 0.874465 16 6 0 -3.957856 -0.859282 0.478596 17 6 0 -3.517293 -0.278519 -1.772413 18 6 0 2.641098 -0.992002 1.073309 19 6 0 -5.295856 -1.076201 0.211071 20 6 0 -4.853217 -0.484072 -2.093820 21 6 0 -3.086826 2.660099 1.352029 22 6 0 2.395868 -1.350554 2.367404 23 6 0 -5.720540 -0.879295 -1.091548 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652983 3.745243 -0.378272 26 6 0 5.119433 -0.637609 1.247379 27 6 0 3.985963 -0.089403 -0.805817 28 6 0 6.322549 -0.229833 0.699581 29 6 0 5.185196 0.320003 -1.363237 30 6 0 6.361201 0.252940 -0.611906 31 6 0 7.606801 0.676016 -1.183749 32 1 0 -1.543582 -2.021501 1.015015 33 1 0 -0.341149 1.025303 1.121049 34 1 0 -1.805790 0.414218 1.924125 35 1 0 -0.140025 -2.123276 -1.698993 36 1 0 -1.788611 -2.697623 -1.382203 37 1 0 -0.408847 -3.503373 -0.619128 38 1 0 -1.035535 1.201922 -1.363730 39 1 0 -2.814124 0.022701 -2.538476 40 1 0 -5.978577 -1.386716 0.991351 41 1 0 -5.223747 -0.343234 -3.101750 42 1 0 -3.491598 2.291172 2.283627 43 1 0 3.081604 -1.391270 3.199715 44 1 0 -2.680973 4.504534 -1.146542 45 1 0 5.108590 -1.019310 2.261966 46 1 0 3.068370 -0.041365 -1.378751 47 1 0 7.236030 -0.286023 1.280185 48 1 0 5.216751 0.693617 -2.380249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415996 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098630 3.575241 6.179235 2.942916 0.000000 6 N 2.557510 5.299355 8.704128 3.122242 4.781454 7 N 5.972410 4.704380 6.520922 2.794754 1.352932 8 N 7.172577 4.918213 6.351542 4.797423 2.187009 9 N 9.349651 12.790723 15.768202 9.512661 11.010175 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390539 3.840854 12 C 3.691032 2.935883 6.377607 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124728 7.823436 3.031550 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611619 3.608557 2.749142 3.667121 18 C 2.536731 6.222281 9.962091 4.401700 5.638657 19 C 6.514868 2.335384 2.342224 4.862634 4.488621 20 C 7.391056 4.105140 2.351971 4.136254 4.658704 21 C 5.970964 3.764662 6.074116 4.212974 1.341372 22 C 1.717605 5.978149 10.132130 5.149390 5.873151 23 C 7.476088 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597607 11.121872 5.186148 6.576433 25 C 7.105464 5.327735 6.582116 4.035827 2.089622 26 C 4.709789 8.687752 12.422321 6.556197 7.718364 27 C 4.970125 8.011266 11.059078 4.883561 6.617714 28 C 6.082374 9.956502 13.524232 7.469592 8.721541 29 C 6.287468 9.370222 12.278948 6.048475 7.760974 30 C 6.764312 10.267100 13.463098 7.255033 8.744147 31 C 8.194885 11.660131 14.726882 8.480749 9.978684 32 H 2.772960 2.341070 6.045167 3.301370 4.109910 33 H 3.318805 3.870902 7.431225 2.584766 2.073611 34 H 3.408564 2.281846 6.347066 3.351358 2.059488 35 H 4.370560 4.965086 6.959022 2.509500 5.183329 36 H 4.781766 3.951890 5.468815 3.085941 5.178908 37 H 3.809007 4.631952 7.075531 3.833854 5.939644 38 H 5.231711 4.594308 6.399430 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873602 40 H 6.910534 2.573424 2.606447 5.833408 5.183469 41 H 8.348630 5.187932 2.590097 4.760245 5.460955 42 H 5.864608 3.388138 6.100458 4.883938 2.130337 43 H 2.453821 6.789151 11.090151 6.193772 6.699914 44 H 8.045488 6.330036 7.073704 4.634140 3.130760 45 H 4.441693 8.666971 12.657842 7.060150 7.985126 46 H 4.893057 7.386595 10.135368 3.942143 5.942301 47 H 6.784520 10.817281 14.517731 8.512132 9.637952 48 H 7.108816 9.843584 12.398716 6.192874 8.047552 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630820 12.598815 0.000000 10 C 3.215015 2.983343 4.495782 10.344976 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543474 2.433346 3.607524 10.356042 1.545744 13 C 4.661412 3.415424 4.392577 11.794262 1.534859 14 C 3.023480 5.387404 7.021132 10.088721 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502453 4.282522 4.641590 12.885327 2.569405 17 C 5.495088 3.710598 4.731082 12.199181 2.548880 18 C 1.379797 5.995188 7.735626 6.861011 4.432524 19 C 6.832974 5.202642 5.187311 14.186493 3.859096 20 C 6.827683 4.728603 5.264727 13.556323 3.840253 21 C 6.021348 2.196512 1.319623 12.187663 3.601376 22 C 2.309339 6.495595 7.940836 7.767782 4.814544 23 C 7.381509 5.363380 5.456889 14.468209 4.325069 24 C 2.456619 6.692316 8.566943 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659586 4.129271 26 C 3.740781 7.885822 9.651146 4.826643 6.826378 27 C 2.828668 6.456263 8.513015 4.829998 5.574935 28 C 4.874029 8.728322 10.560923 3.505542 7.917662 29 C 4.211914 7.456911 9.528406 3.508449 6.863794 30 C 5.066707 8.540233 10.508255 2.591493 7.937992 31 C 6.466827 9.667210 11.640353 1.157089 9.257725 32 H 3.324383 4.975821 6.088876 10.928998 2.141265 33 H 2.921898 2.735602 4.161718 9.370468 2.157146 34 H 4.010933 3.305702 3.916771 11.028459 2.189815 35 H 2.789733 5.287381 7.162960 9.298820 2.822641 36 H 4.059119 5.511306 6.980786 11.047456 2.769217 37 H 3.259914 6.392849 7.979886 10.142293 3.499807 38 H 3.770636 1.950291 4.081801 9.653533 1.941776 39 H 5.273535 3.574492 4.984763 11.504367 2.711061 40 H 7.560411 6.030732 5.727839 15.020426 4.719814 41 H 7.576274 5.313146 5.863314 13.978917 4.712511 42 H 6.363930 3.225817 2.147385 12.788562 4.007214 43 H 3.351265 7.356620 8.685051 7.736104 5.834640 44 H 7.100954 2.100451 2.148387 11.829717 4.965673 45 H 4.100868 8.318283 9.928627 5.628261 7.126458 46 H 2.444739 5.689960 7.832321 5.650219 4.780708 47 H 5.840293 9.688337 11.446281 3.484483 8.901477 48 H 4.840819 7.570411 9.703664 3.489456 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918466 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862195 5.814056 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900757 2.535537 3.615897 6.121880 5.427471 22 C 3.916007 4.576070 6.192788 4.752211 2.437116 23 C 5.060803 5.081193 2.790246 5.191191 6.517450 24 C 4.939408 5.530795 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166610 6.682089 8.333411 6.593449 4.727562 27 C 5.211158 5.747895 7.034561 5.380238 4.114444 28 C 7.354623 7.797367 9.430516 7.667563 5.972632 29 C 6.571055 7.010603 8.300527 6.648678 5.498391 30 C 7.532646 7.944718 9.420312 7.695675 6.299093 31 C 8.911415 9.267251 10.721584 9.006369 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742487 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073631 3.421957 5.642333 6.450194 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086876 2.874596 3.923975 6.397654 5.602760 43 H 4.950645 5.457034 7.195035 5.791826 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353411 6.877749 8.607183 6.892706 4.856999 46 H 4.553377 5.128147 6.179808 4.627221 3.701627 47 H 8.295338 8.709877 10.418295 8.638868 6.870419 48 H 7.031987 7.427479 8.542420 6.982334 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729293 4.310791 6.798872 4.487932 4.987968 22 C 6.646710 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165304 25 C 4.861951 4.345264 7.250923 5.529776 5.066680 26 C 9.112483 9.156480 2.509589 10.475903 10.518600 27 C 8.083730 7.567623 2.480818 9.389356 8.941243 28 C 10.302027 10.145719 3.778048 11.659430 11.522390 29 C 9.400982 8.732638 3.759062 10.690195 10.097031 30 C 10.435955 9.960616 4.269542 11.761415 11.335891 31 C 11.783965 11.180480 5.703928 13.095585 12.546956 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128556 4.489985 3.600778 5.458342 5.742156 34 H 2.888381 4.132012 4.740903 4.163708 5.122268 35 H 4.573336 3.848955 4.086574 5.597080 5.005702 36 H 3.398190 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625169 4.298080 5.519353 5.571654 38 H 4.022771 2.918535 4.926469 5.081356 4.236780 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660723 4.801607 7.060742 4.346267 5.358921 43 H 7.565811 8.337009 2.207954 8.900174 9.581540 44 H 5.748220 4.895788 7.966436 6.310732 5.522877 45 H 9.241562 9.551484 2.739009 10.604806 10.885631 46 H 7.313452 6.601679 2.664370 8.576637 7.966107 47 H 11.237182 11.178209 4.653450 12.602204 12.552810 48 H 9.734367 8.808975 4.626269 10.970967 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043296 8.835300 0.000000 24 C 7.775673 2.538228 9.791868 0.000000 25 C 2.087989 7.680937 5.595089 7.925379 0.000000 26 C 8.844689 3.029944 11.092070 1.398755 9.069873 27 C 7.889259 3.766728 9.742781 1.398227 7.678731 28 C 9.864772 4.410949 12.192864 2.419302 9.875382 29 C 9.015269 4.948616 10.974844 2.418631 8.610428 30 C 9.945686 5.212614 12.144154 2.795255 9.669865 31 C 11.167830 6.623556 13.418104 4.229659 10.739279 32 H 4.940907 4.218813 4.815520 5.690457 6.035508 33 H 3.203850 3.832670 6.120534 4.605631 3.871772 34 H 2.648081 4.578738 5.108105 5.994945 4.136968 35 H 6.393203 4.854219 5.749663 4.886783 6.519109 36 H 6.153583 5.777890 4.341758 6.391554 6.577655 37 H 7.003244 4.628221 5.943321 5.360816 7.591877 38 H 3.702624 5.675476 5.133695 5.598716 3.171079 39 H 4.708106 7.286803 3.369637 7.427933 4.306944 40 H 4.986886 8.486823 2.159289 9.959134 6.266773 41 H 5.781228 9.433179 2.138943 9.846517 5.544529 42 H 1.080659 6.923254 5.139246 8.155123 3.146952 43 H 7.607698 1.079181 9.805856 2.942460 8.489479 44 H 3.132014 8.509065 6.182848 8.500623 1.080530 45 H 9.029446 2.734905 11.337360 2.159061 9.482292 46 H 7.255447 4.024912 8.833434 2.140989 6.933487 47 H 10.735276 5.073701 13.185211 3.402323 10.807135 48 H 9.313772 5.888653 11.124709 3.401640 8.674852 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709570 4.866136 6.793958 6.099968 6.965714 34 H 7.037260 6.422664 8.245253 7.725898 8.553198 35 H 6.208882 4.685956 7.148646 5.868588 7.006718 36 H 7.673294 6.362448 8.730105 7.598711 8.701644 37 H 6.500641 5.568159 7.600443 6.816540 7.742317 38 H 6.934364 5.214809 7.774868 6.282936 7.495166 39 H 8.815329 7.018252 9.696781 8.090655 9.378234 40 H 11.126210 10.208080 12.358851 11.536325 12.551057 41 H 11.224213 9.494972 12.156477 10.573949 11.864475 42 H 9.154312 8.433607 10.255835 9.616230 10.469773 43 H 2.921022 4.307784 4.254800 5.307926 5.290334 44 H 9.644627 8.103603 10.338559 8.912568 10.006138 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282753 3.277210 0.000000 34 H 9.915860 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726587 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057411 2.480725 4.851980 4.875152 1.772862 38 H 8.660193 4.038193 2.586019 3.467530 3.459954 39 H 10.528902 4.291892 4.529121 4.591822 3.529979 40 H 13.912168 4.480256 6.133128 4.639568 6.470638 41 H 13.013092 5.771305 6.598840 6.124997 5.566013 42 H 11.739075 4.899315 3.588780 2.548362 6.825075 43 H 6.630673 5.153877 4.677170 5.364096 5.908643 44 H 10.977123 6.968151 4.766738 5.188992 7.119655 45 H 4.581281 6.841832 5.931424 7.069497 6.667526 46 H 4.598915 5.560679 4.360229 5.905419 3.838060 47 H 2.670947 8.953423 7.691459 9.091727 8.164385 48 H 2.672875 8.037524 6.577185 8.241467 6.090489 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128707 4.680006 2.435974 0.000000 40 H 4.990797 6.172178 6.056494 4.945695 0.000000 41 H 4.505569 6.271615 4.790547 2.501494 4.290932 42 H 6.420791 7.176775 4.530113 5.371928 4.624057 43 H 6.813188 5.588183 6.670871 8.347799 9.325437 44 H 7.261055 8.340702 3.696198 4.694895 7.081780 45 H 7.979229 6.701745 7.471936 9.321986 11.165784 46 H 5.535881 4.965235 4.288127 5.996066 9.448524 47 H 9.713304 8.508988 8.810395 10.755606 13.263513 48 H 7.846764 7.236272 6.354744 8.060405 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240411 0.000000 43 H 10.477867 7.589900 0.000000 44 H 5.812865 4.161989 9.319750 0.000000 45 H 11.661206 9.215368 2.264155 10.139432 0.000000 46 H 8.474613 7.866824 4.773339 7.333081 4.286455 47 H 13.207977 11.078395 4.708016 11.277650 2.455118 48 H 10.516636 10.006961 6.327843 8.855460 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991328588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3130 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000000981 -0.000000674 2 9 0.000000140 -0.000000865 -0.000000171 3 9 0.000000041 0.000000211 -0.000000053 4 8 -0.000000085 0.000000465 0.000000230 5 7 0.000000053 -0.000000359 0.000000875 6 7 0.000000064 0.000000011 -0.000000392 7 7 -0.000000187 0.000000122 0.000001145 8 7 -0.000000218 -0.000000524 0.000001558 9 7 -0.000000112 0.000001028 0.000000043 10 6 0.000000005 -0.000000001 -0.000000032 11 6 0.000000108 -0.000000133 -0.000000548 12 6 0.000000023 -0.000000467 0.000000442 13 6 0.000000055 0.000000062 0.000000002 14 6 0.000000068 0.000000340 -0.000000896 15 6 0.000000037 -0.000000342 -0.000000553 16 6 0.000000039 -0.000000378 -0.000000144 17 6 -0.000000093 0.000000517 0.000000060 18 6 0.000000192 -0.000000271 -0.000000475 19 6 0.000000032 -0.000000337 -0.000000165 20 6 -0.000000058 0.000000576 0.000000089 21 6 -0.000000182 -0.000000604 0.000001254 22 6 0.000000165 -0.000000814 -0.000000664 23 6 -0.000000074 0.000000144 -0.000000094 24 6 0.000000033 -0.000000019 -0.000000358 25 6 -0.000000076 0.000000035 0.000001667 26 6 -0.000000024 -0.000000218 -0.000000463 27 6 -0.000000042 0.000000420 -0.000000072 28 6 0.000000045 0.000000044 -0.000000276 29 6 -0.000000138 0.000000728 -0.000000129 30 6 -0.000000066 0.000000507 -0.000000116 31 6 -0.000000005 0.000000840 -0.000000078 32 1 0.000000112 -0.000000475 -0.000000676 33 1 -0.000000017 -0.000000463 0.000000435 34 1 0.000000077 -0.000000831 0.000000284 35 1 0.000000023 0.000000647 -0.000000786 36 1 0.000000053 0.000000444 -0.000000936 37 1 0.000000141 0.000000206 -0.000001306 38 1 -0.000000132 0.000000466 0.000000558 39 1 -0.000000131 0.000000850 0.000000177 40 1 0.000000096 -0.000000669 -0.000000238 41 1 -0.000000120 0.000000955 0.000000152 42 1 -0.000000020 -0.000001105 0.000001105 43 1 0.000000204 -0.000001112 -0.000000640 44 1 -0.000000257 0.000000312 0.000001907 45 1 0.000000140 -0.000000601 -0.000000577 46 1 -0.000000058 0.000000633 -0.000000133 47 1 0.000000074 -0.000000117 -0.000000392 48 1 -0.000000114 0.000001124 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000523 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 0.000000056 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 119 210 DE= -4.55D-12 DEPred=-5.78D-11 R= 7.87D-02 Trust test= 7.87D-02 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00327 0.00345 0.00416 0.00526 0.00691 Eigenvalues --- 0.01037 0.01223 0.01254 0.01588 0.01838 Eigenvalues --- 0.01891 0.02014 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02208 0.02217 0.02235 Eigenvalues --- 0.02239 0.02239 0.02269 0.02276 0.02305 Eigenvalues --- 0.02308 0.02322 0.02388 0.02523 0.02543 Eigenvalues --- 0.02924 0.02977 0.03380 0.03989 0.04979 Eigenvalues --- 0.05249 0.05376 0.05495 0.05614 0.05690 Eigenvalues --- 0.05867 0.06209 0.06657 0.06833 0.07836 Eigenvalues --- 0.08523 0.08678 0.09224 0.09464 0.12759 Eigenvalues --- 0.14247 0.15494 0.15900 0.15988 0.16003 Eigenvalues --- 0.16004 0.16007 0.16024 0.16030 0.16040 Eigenvalues --- 0.16085 0.16163 0.16244 0.17023 0.17798 Eigenvalues --- 0.18297 0.20020 0.21972 0.22106 0.22273 Eigenvalues --- 0.22943 0.23178 0.23465 0.24169 0.24267 Eigenvalues --- 0.24567 0.24917 0.24958 0.25139 0.25466 Eigenvalues --- 0.25759 0.26049 0.26539 0.27470 0.27956 Eigenvalues --- 0.29002 0.29439 0.29849 0.31001 0.32307 Eigenvalues --- 0.32866 0.33072 0.34505 0.34648 0.34723 Eigenvalues --- 0.34798 0.34976 0.35131 0.35281 0.35492 Eigenvalues --- 0.35548 0.35597 0.35637 0.35679 0.35734 Eigenvalues --- 0.35901 0.35947 0.36088 0.36130 0.36642 Eigenvalues --- 0.38399 0.41327 0.42925 0.43010 0.43139 Eigenvalues --- 0.43691 0.44732 0.45905 0.46543 0.46967 Eigenvalues --- 0.47383 0.47555 0.47983 0.48181 0.49177 Eigenvalues --- 0.49753 0.50099 0.51611 0.52482 0.53038 Eigenvalues --- 0.54144 0.55291 0.56783 0.59848 0.63904 Eigenvalues --- 0.66509 0.72290 1.31166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.63848072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.26622731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94205 -0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 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-0.99012 D11 1.09651 -0.00000 0.00000 -0.00001 -0.00001 1.09650 D12 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12426 D13 2.11074 -0.00000 0.00000 -0.00001 -0.00001 2.11073 D14 -2.08583 -0.00000 0.00000 -0.00001 -0.00001 -2.08584 D15 -0.02340 -0.00000 0.00000 -0.00001 -0.00001 -0.02342 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00001 0.00001 -3.11065 D19 0.03582 -0.00000 0.00000 0.00001 0.00001 0.03583 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 -0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14113 -0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 -0.00000 -0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 -0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94783 -0.00000 0.00000 0.00001 0.00001 1.94784 D64 -1.22013 -0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 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-0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02260 -0.00000 0.00000 -0.00003 -0.00003 -3.02263 D90 0.11995 -0.00000 0.00000 -0.00003 -0.00003 0.11991 D91 0.12569 -0.00000 0.00000 -0.00003 -0.00003 0.12566 D92 -3.01495 -0.00000 0.00000 -0.00003 -0.00003 -3.01498 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00575 D104 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13033 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.816730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739665 -1.759762 2.566656 2 9 0 -3.543448 -1.055019 1.754645 3 9 0 -7.013405 -1.082246 -1.381417 4 8 0 -0.862329 0.244494 -1.287205 5 7 0 -2.099029 2.037831 0.691500 6 7 0 1.536902 -1.035405 0.247049 7 7 0 -1.809541 2.731384 -0.433491 8 7 0 -3.459872 3.749801 0.707995 9 7 0 8.612176 1.017414 -1.643670 10 6 0 -1.548991 -0.227370 -0.153781 11 6 0 -0.892897 -1.582421 0.254264 12 6 0 -1.400888 0.801085 0.990629 13 6 0 -3.031318 -0.457721 -0.478490 14 6 0 -0.803450 -2.536933 -0.940220 15 6 0 0.470513 -1.411106 0.874464 16 6 0 -3.957856 -0.859282 0.478594 17 6 0 -3.517290 -0.278512 -1.772413 18 6 0 2.641100 -0.992003 1.073307 19 6 0 -5.295856 -1.076201 0.211066 20 6 0 -4.853214 -0.484066 -2.093823 21 6 0 -3.086840 2.660090 1.352031 22 6 0 2.395871 -1.350564 2.367401 23 6 0 -5.720538 -0.879292 -1.091554 24 6 0 3.935184 -0.570503 0.506051 25 6 0 -2.652985 3.745246 -0.378260 26 6 0 5.119430 -0.637579 1.247387 27 6 0 3.985969 -0.089432 -0.805829 28 6 0 6.322546 -0.229807 0.699588 29 6 0 5.185202 0.319971 -1.363251 30 6 0 6.361203 0.252935 -0.611911 31 6 0 7.606803 0.676008 -1.183755 32 1 0 -1.543581 -2.021498 1.015016 33 1 0 -0.341152 1.025304 1.121058 34 1 0 -1.805793 0.414214 1.924130 35 1 0 -0.140026 -2.123271 -1.698994 36 1 0 -1.788612 -2.697617 -1.382204 37 1 0 -0.408848 -3.503369 -0.619130 38 1 0 -1.035532 1.201931 -1.363721 39 1 0 -2.814120 0.022710 -2.538474 40 1 0 -5.978578 -1.386719 0.991344 41 1 0 -5.223742 -0.343225 -3.101753 42 1 0 -3.491619 2.291155 2.283623 43 1 0 3.081609 -1.391289 3.199709 44 1 0 -2.680972 4.504541 -1.146526 45 1 0 5.108584 -1.019254 2.261985 46 1 0 3.068379 -0.041415 -1.378770 47 1 0 7.236024 -0.285974 1.280199 48 1 0 5.216761 0.693562 -2.380272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416003 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098637 3.575240 6.179235 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122241 4.781454 7 N 5.972414 4.704383 6.520930 2.794756 1.352932 8 N 7.172588 4.918207 6.351528 4.797419 2.187010 9 N 9.349652 12.790729 15.768200 9.512661 11.010185 10 C 3.871298 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355016 2.390540 3.840853 12 C 3.691039 2.935883 6.377607 2.405902 1.451351 13 C 5.018818 2.367685 4.130656 2.419016 2.909608 14 C 3.909396 4.118976 6.393302 2.803605 5.026878 15 C 1.748576 4.124731 7.823437 3.031549 4.304786 16 C 5.218963 1.355860 3.584093 3.730771 3.448743 17 C 6.256460 3.611619 3.608557 2.749142 3.667121 18 C 2.536731 6.222285 9.962092 4.401700 5.638660 19 C 6.514873 2.335384 2.342224 4.862634 4.488620 20 C 7.391059 4.105141 2.351971 4.136253 4.658704 21 C 5.970975 3.764654 6.074103 4.212970 1.341372 22 C 1.717605 5.978155 10.132132 5.149391 5.873158 23 C 7.476092 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597611 11.121871 5.186147 6.576437 25 C 7.105471 5.327734 6.582116 4.035826 2.089622 26 C 4.709789 8.687752 12.422319 6.556192 7.718354 27 C 4.970126 8.011274 11.059078 4.883567 6.617737 28 C 6.082374 9.956504 13.524230 7.469588 8.721535 29 C 6.287469 9.370230 12.278947 6.048480 7.760996 30 C 6.764313 10.267105 13.463096 7.255033 8.744155 31 C 8.194886 11.660136 14.726880 8.480749 9.978693 32 H 2.772960 2.341070 6.045168 3.301370 4.109907 33 H 3.318812 3.870902 7.431225 2.584767 2.073611 34 H 3.408573 2.281845 6.347066 3.351358 2.059489 35 H 4.370557 4.965085 6.959017 2.509503 5.183331 36 H 4.781762 3.951886 5.468810 3.085943 5.178907 37 H 3.809000 4.631949 7.075528 3.833856 5.939643 38 H 5.231712 4.594309 6.399432 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329023 3.873602 40 H 6.910540 2.573424 2.606446 5.833408 5.183469 41 H 8.348632 5.187932 2.590097 4.760244 5.460955 42 H 5.864623 3.388124 6.100436 4.883933 2.130337 43 H 2.453820 6.789159 11.090154 6.193774 6.699924 44 H 8.045493 6.330036 7.073707 4.634139 3.130759 45 H 4.441693 8.666968 12.657841 7.060143 7.985103 46 H 4.893058 7.386606 10.135369 3.942157 5.942339 47 H 6.784519 10.817280 14.517729 8.512126 9.637938 48 H 7.108817 9.843594 12.398716 6.192882 8.047585 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605813 10.630824 12.598834 0.000000 10 C 3.215015 2.983345 4.495777 10.344978 0.000000 11 C 2.490623 4.463425 5.935303 10.035324 1.559847 12 C 3.543475 2.433345 3.607524 10.356050 1.545744 13 C 4.661412 3.415430 4.392568 11.794263 1.534859 14 C 3.023481 5.387408 7.021127 10.088718 2.551157 15 C 1.293053 4.906080 6.489268 8.861456 2.556739 16 C 5.502454 4.282527 4.641580 12.885329 2.569405 17 C 5.495086 3.710606 4.731071 12.199179 2.548880 18 C 1.379797 5.995186 7.735634 6.861011 4.432524 19 C 6.832974 5.202648 5.187299 14.186495 3.859096 20 C 6.827681 4.728611 5.264714 13.556320 3.840253 21 C 6.021350 2.196512 1.319623 12.187682 3.601371 22 C 2.309339 6.495598 7.940849 7.767783 4.814547 23 C 7.381508 5.363388 5.456876 14.468208 4.325070 24 C 2.456619 6.692314 8.566952 5.386746 5.534374 25 C 6.387549 1.319986 1.353158 11.659597 4.129270 26 C 3.740783 7.885804 9.651139 4.826644 6.826374 27 C 2.828666 6.456282 8.513045 4.829998 5.574942 28 C 4.874030 8.728308 10.560921 3.505542 7.917660 29 C 4.211912 7.456929 9.528437 3.508449 6.863800 30 C 5.066706 8.540234 10.508270 2.591493 7.937993 31 C 6.466826 9.667213 11.640371 1.157089 9.257727 32 H 3.324383 4.975821 6.088870 10.928998 2.141264 33 H 2.921900 2.735599 4.161721 9.370478 2.157147 34 H 4.010936 3.305702 3.916772 11.028469 2.189815 35 H 2.789735 5.287386 7.162957 9.298817 2.822642 36 H 4.059119 5.511311 6.980777 11.047453 2.769217 37 H 3.259916 6.392852 7.979881 10.142289 3.499807 38 H 3.770632 1.950293 4.081798 9.653533 1.941776 39 H 5.273532 3.574499 4.984753 11.504363 2.711061 40 H 7.560412 6.030738 5.727828 15.020429 4.719814 41 H 7.576272 5.313155 5.863300 13.978912 4.712511 42 H 6.363934 3.225817 2.147385 12.788585 4.007207 43 H 3.351265 7.356625 8.685070 7.736106 5.834643 44 H 7.100951 2.100451 2.148387 11.829725 4.965672 45 H 4.100871 8.318253 9.928606 5.628260 7.126451 46 H 2.444735 5.689998 7.832367 5.650219 4.780720 47 H 5.840294 9.688314 11.446270 3.484484 8.901473 48 H 4.840817 7.570442 9.703708 3.489457 7.181976 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844194 4.480142 17 C 3.563010 3.644048 1.393744 3.627388 4.918465 18 C 3.675400 4.422631 5.905071 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862192 5.814057 20 C 4.733287 4.804582 2.435015 4.684619 6.165403 21 C 4.900753 2.535537 3.615887 6.121874 5.427474 22 C 3.916006 4.576076 6.192790 4.752208 2.437115 23 C 5.060803 5.081194 2.790246 5.191188 6.517451 24 C 4.939408 5.530799 7.036633 5.330403 3.584172 25 C 5.646417 3.479897 4.221151 6.572850 6.157396 26 C 6.166612 6.682083 8.333409 6.593457 4.727563 27 C 5.211157 5.747914 7.034565 5.380228 4.114443 28 C 7.354624 7.797363 9.430514 7.667569 5.972633 29 C 6.571053 7.010620 8.300531 6.648669 5.498390 30 C 7.532646 7.944725 9.420312 7.695673 6.299093 31 C 8.911415 9.267259 10.721584 9.006367 7.714853 32 H 1.093124 2.826293 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141512 2.579865 34 H 2.758330 1.088596 2.834566 4.233021 3.100832 35 H 2.162071 4.168417 3.552922 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223482 2.416014 2.742488 3.769923 3.755743 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142542 5.073631 3.421957 5.642330 6.450196 41 H 5.617355 5.715877 3.420722 5.387352 7.026750 42 H 5.086870 2.874596 3.923961 6.397644 5.602763 43 H 4.950645 5.457043 7.195039 5.791821 3.496424 44 H 6.496963 4.463365 5.019269 7.290405 7.000795 45 H 6.353415 6.877733 8.607179 6.892721 4.857002 46 H 4.553374 5.128178 6.179816 4.627202 3.701625 47 H 8.295341 8.709867 10.418291 8.638878 6.870421 48 H 7.031984 7.427503 8.542426 6.982319 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821508 0.000000 19 C 1.381618 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729282 4.310780 6.798880 4.487920 4.987955 22 C 6.646714 7.297454 1.365057 7.992979 8.555850 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898370 7.798464 1.474481 9.249587 9.165302 25 C 4.861950 4.345263 7.250925 5.529776 5.066679 26 C 9.112482 9.156477 2.509590 10.475903 10.518597 27 C 8.083735 7.567624 2.480818 9.389359 8.941243 28 C 10.302027 10.145715 3.778049 11.659429 11.522387 29 C 9.400986 8.732638 3.759062 10.690198 10.097029 30 C 10.435957 9.960614 4.269542 11.761416 11.335889 31 C 11.783967 11.180478 5.703928 13.095586 12.546953 32 H 2.732622 3.834487 4.309851 3.952150 4.793980 33 H 4.128556 4.489985 3.600783 5.458342 5.742156 34 H 2.888381 4.132012 4.740908 4.163708 5.122268 35 H 4.573334 3.848953 4.086573 5.597077 5.005699 36 H 3.398186 2.998777 5.344249 4.179505 3.846817 37 H 4.559787 4.625168 4.298079 5.519350 5.571652 38 H 4.022772 2.918538 4.926467 5.081358 4.236782 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660705 4.801591 7.060753 4.346245 5.358901 43 H 7.565817 8.337011 2.207955 8.900179 9.581542 44 H 5.748221 4.895790 7.966435 6.310733 5.522880 45 H 9.241559 9.551480 2.739010 10.604805 10.885628 46 H 7.313460 6.601683 2.664370 8.576642 7.966108 47 H 11.237180 11.178205 4.653451 12.602202 12.552806 48 H 9.734374 8.808976 4.626269 10.970971 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868511 0.000000 23 C 5.043283 8.835302 0.000000 24 C 7.775683 2.538228 9.791868 0.000000 25 C 2.087989 7.680943 5.595089 7.925382 0.000000 26 C 8.844685 3.029942 11.092069 1.398755 9.069858 27 C 7.889288 3.766730 9.742782 1.398227 7.678755 28 C 9.864772 4.410949 12.192862 2.419303 9.875371 29 C 9.015298 4.948617 10.974845 2.418632 8.610452 30 C 9.945701 5.212615 12.144153 2.795255 9.669871 31 C 11.167847 6.623557 13.418103 4.229659 10.739288 32 H 4.940901 4.218813 4.815521 5.690457 6.035506 33 H 3.203854 3.832677 6.120534 4.605636 3.871771 34 H 2.648082 4.578746 5.108105 5.994951 4.136968 35 H 6.393200 4.854216 5.749660 4.886783 6.519110 36 H 6.153573 5.777887 4.341754 6.391554 6.577654 37 H 7.003239 4.628216 5.943317 5.360816 7.591876 38 H 3.702621 5.675476 5.133697 5.598714 3.171078 39 H 4.708097 7.286803 3.369636 7.427930 4.306943 40 H 4.986874 8.486828 2.159289 9.959137 6.266773 41 H 5.781215 9.433180 2.138943 9.846514 5.544529 42 H 1.080659 6.923271 5.139225 8.155137 3.146952 43 H 7.607717 1.079181 9.805859 2.942460 8.489489 44 H 3.132014 8.509069 6.182851 8.500623 1.080530 45 H 9.029428 2.734902 11.337359 2.159062 9.482263 46 H 7.255490 4.024914 8.833437 2.140989 6.933530 47 H 10.735268 5.073700 13.185209 3.402323 10.807114 48 H 9.313812 5.888655 11.124710 3.401640 8.674891 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809181 6.133863 8.073760 7.511002 8.384840 33 H 5.709562 4.866159 6.793954 6.099990 6.965723 34 H 7.037256 6.422682 8.245251 7.725915 8.553206 35 H 6.208890 4.685945 7.148653 5.868578 7.006716 36 H 7.673301 6.362438 8.730110 7.598702 8.701642 37 H 6.500653 5.568145 7.600453 6.816527 7.742316 38 H 6.934353 5.214819 7.774859 6.282944 7.495165 39 H 8.815325 7.018251 9.696777 8.090653 9.378230 40 H 11.126211 10.208085 12.358852 11.536329 12.551059 41 H 11.224210 9.494970 12.156473 10.573946 11.864471 42 H 9.154313 8.433637 10.255840 9.616261 10.469793 43 H 2.921019 4.307788 4.254799 5.307930 5.290335 44 H 9.644609 8.103626 10.338545 8.912591 10.006142 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282763 3.277207 0.000000 34 H 9.915869 2.613033 1.778631 0.000000 35 H 8.253168 3.057151 4.231627 4.726588 0.000000 36 H 9.984716 2.502766 4.713979 4.540444 1.774279 37 H 9.057408 2.480724 4.851981 4.875150 1.772863 38 H 8.660193 4.038192 2.586018 3.467530 3.459958 39 H 10.528899 4.291893 4.529121 4.591822 3.529978 40 H 13.912170 4.480258 6.133128 4.639568 6.470635 41 H 13.013087 5.771306 6.598841 6.124997 5.566010 42 H 11.739097 4.899306 3.588785 2.548363 6.825069 43 H 6.630675 5.153875 4.677179 5.364107 5.908639 44 H 10.977129 6.968149 4.766737 5.188992 7.119657 45 H 4.581281 6.841836 5.931404 7.069483 6.667542 46 H 4.598915 5.560676 4.360267 5.905447 3.838038 47 H 2.670947 8.953425 7.691448 9.091719 8.164396 48 H 2.672875 8.037521 6.577215 8.241491 6.090472 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971643 4.804893 0.000000 39 H 3.128707 4.680005 2.435976 0.000000 40 H 4.990792 6.172174 6.056496 4.945695 0.000000 41 H 4.505567 6.271613 4.790550 2.501493 4.290933 42 H 6.420776 7.176766 4.530109 5.371914 4.624036 43 H 6.813184 5.588175 6.670872 8.347800 9.325443 44 H 7.261055 8.340702 3.696197 4.694896 7.081782 45 H 7.979243 6.701769 7.471919 9.321981 11.165784 46 H 5.535864 4.965208 4.288150 5.996068 9.448530 47 H 9.713313 8.509003 8.810381 10.755601 13.263513 48 H 7.846750 7.236250 6.354761 8.060405 11.875646 41 42 43 44 45 41 H 0.000000 42 H 6.240392 0.000000 43 H 10.477868 7.589924 0.000000 44 H 5.812868 4.161988 9.319759 0.000000 45 H 11.661203 9.215355 2.264148 10.139400 0.000000 46 H 8.474612 7.866866 4.773343 7.333122 4.286455 47 H 13.207973 11.078392 4.708014 11.277625 2.455117 48 H 10.516633 10.007003 6.327848 8.855499 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989084123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1523 840. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000000764 -0.000000724 2 9 0.000000145 -0.000000847 -0.000000188 3 9 -0.000000036 0.000000226 -0.000000062 4 8 -0.000000097 0.000000550 0.000000346 5 7 -0.000000045 -0.000000154 0.000000881 6 7 -0.000000147 -0.000000117 -0.000000308 7 7 -0.000000480 -0.000000047 0.000001312 8 7 0.000000140 -0.000000340 0.000001857 9 7 -0.000000173 0.000001072 0.000000094 10 6 -0.000000055 -0.000000040 0.000000024 11 6 0.000000170 -0.000000102 -0.000000702 12 6 -0.000000021 -0.000000360 0.000000349 13 6 -0.000000092 0.000000014 0.000000059 14 6 0.000000030 0.000000359 -0.000000889 15 6 0.000000106 -0.000000465 -0.000000657 16 6 0.000000213 -0.000000337 -0.000000319 17 6 0.000000006 0.000000528 0.000000210 18 6 0.000000191 -0.000000300 -0.000000376 19 6 -0.000000049 -0.000000316 -0.000000235 20 6 -0.000000056 0.000000565 0.000000046 21 6 -0.000000056 -0.000000954 0.000001245 22 6 0.000000183 -0.000000825 -0.000000553 23 6 -0.000000033 0.000000095 0.000000041 24 6 0.000000129 -0.000000056 -0.000000378 25 6 -0.000000062 -0.000000054 0.000001203 26 6 0.000000117 -0.000000284 -0.000000601 27 6 -0.000000018 0.000000610 -0.000000072 28 6 -0.000000017 0.000000131 -0.000000756 29 6 0.000000192 0.000000795 0.000000158 30 6 0.000000021 0.000000550 -0.000000080 31 6 -0.000000242 0.000000676 0.000000007 32 1 0.000000107 -0.000000524 -0.000000639 33 1 0.000000006 -0.000000461 0.000000435 34 1 0.000000067 -0.000000822 0.000000267 35 1 0.000000011 0.000000653 -0.000000742 36 1 0.000000044 0.000000421 -0.000000959 37 1 0.000000167 0.000000185 -0.000001335 38 1 -0.000000093 0.000000415 0.000000530 39 1 -0.000000129 0.000000850 0.000000175 40 1 0.000000118 -0.000000657 -0.000000252 41 1 -0.000000126 0.000000956 0.000000150 42 1 -0.000000035 -0.000001062 0.000001139 43 1 0.000000217 -0.000001052 -0.000000646 44 1 -0.000000312 0.000000385 0.000001888 45 1 0.000000111 -0.000000778 -0.000000538 46 1 -0.000000169 0.000000695 -0.000000117 47 1 0.000000024 -0.000000214 -0.000000452 48 1 -0.000000138 0.000001201 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000106 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 119 211 DE= -1.50D-11 DEPred=-1.82D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00203 0.00327 0.00374 0.00527 0.00689 Eigenvalues --- 0.01020 0.01213 0.01269 0.01589 0.01844 Eigenvalues --- 0.01900 0.02003 0.02050 0.02113 0.02130 Eigenvalues --- 0.02174 0.02198 0.02209 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02920 0.02980 0.03452 0.03987 0.04975 Eigenvalues --- 0.05213 0.05356 0.05495 0.05615 0.05690 Eigenvalues --- 0.05864 0.06220 0.06579 0.06818 0.07869 Eigenvalues --- 0.08535 0.08807 0.09463 0.09605 0.12752 Eigenvalues --- 0.14253 0.15494 0.15966 0.15989 0.16003 Eigenvalues --- 0.16004 0.16015 0.16029 0.16031 0.16039 Eigenvalues --- 0.16113 0.16234 0.16263 0.17066 0.17800 Eigenvalues --- 0.18378 0.20162 0.21967 0.22044 0.22265 Eigenvalues --- 0.22956 0.23191 0.23492 0.24191 0.24250 Eigenvalues --- 0.24613 0.24911 0.24981 0.25168 0.25497 Eigenvalues --- 0.25760 0.26049 0.26527 0.27452 0.28111 Eigenvalues --- 0.29034 0.29445 0.29865 0.31177 0.32370 Eigenvalues --- 0.32937 0.33118 0.34521 0.34651 0.34726 Eigenvalues --- 0.34799 0.34982 0.35133 0.35279 0.35492 Eigenvalues --- 0.35548 0.35604 0.35643 0.35678 0.35734 Eigenvalues --- 0.35902 0.35947 0.36119 0.36155 0.36708 Eigenvalues --- 0.38392 0.41486 0.43000 0.43041 0.43289 Eigenvalues --- 0.43714 0.44732 0.45905 0.46546 0.46966 Eigenvalues --- 0.47383 0.47674 0.48023 0.48176 0.49280 Eigenvalues --- 0.49760 0.50127 0.51603 0.52481 0.53039 Eigenvalues --- 0.54335 0.55472 0.56804 0.59910 0.64012 Eigenvalues --- 0.66509 0.72206 1.31472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.75939733D-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: 0.32631 0.67369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 0.00000 1.89310 A23 1.87618 0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 -0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 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3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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=-4.079740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759753 2.566659 2 9 0 -3.543447 -1.055018 1.754646 3 9 0 -7.013406 -1.082247 -1.381412 4 8 0 -0.862330 0.244490 -1.287208 5 7 0 -2.099027 2.037830 0.691495 6 7 0 1.536901 -1.035409 0.247049 7 7 0 -1.809545 2.731379 -0.433501 8 7 0 -3.459863 3.749807 0.707994 9 7 0 8.612175 1.017421 -1.643664 10 6 0 -1.548991 -0.227372 -0.153782 11 6 0 -0.892898 -1.582423 0.254264 12 6 0 -1.400887 0.801085 0.990625 13 6 0 -3.031319 -0.457724 -0.478490 14 6 0 -0.803449 -2.536936 -0.940220 15 6 0 0.470512 -1.411107 0.874464 16 6 0 -3.957856 -0.859283 0.478595 17 6 0 -3.517292 -0.278516 -1.772413 18 6 0 2.641099 -0.992002 1.073308 19 6 0 -5.295856 -1.076202 0.211069 20 6 0 -4.853216 -0.484070 -2.093821 21 6 0 -3.086831 2.660096 1.352031 22 6 0 2.395869 -1.350556 2.367403 23 6 0 -5.720539 -0.879294 -1.091551 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652985 3.745244 -0.378267 26 6 0 5.119432 -0.637598 1.247382 27 6 0 3.985966 -0.089415 -0.805822 28 6 0 6.322548 -0.229823 0.699584 29 6 0 5.185198 0.319990 -1.363243 30 6 0 6.361202 0.252937 -0.611908 31 6 0 7.606802 0.676012 -1.183751 32 1 0 -1.543581 -2.021500 1.015015 33 1 0 -0.341150 1.025303 1.121053 34 1 0 -1.805791 0.414216 1.924127 35 1 0 -0.140025 -2.123273 -1.698994 36 1 0 -1.788611 -2.697621 -1.382204 37 1 0 -0.408846 -3.503371 -0.619130 38 1 0 -1.035535 1.201926 -1.363726 39 1 0 -2.814123 0.022705 -2.538475 40 1 0 -5.978578 -1.386718 0.991348 41 1 0 -5.223745 -0.343231 -3.101752 42 1 0 -3.491605 2.291166 2.283627 43 1 0 3.081606 -1.391274 3.199713 44 1 0 -2.680973 4.504536 -1.146535 45 1 0 5.108588 -1.019289 2.261973 46 1 0 3.068374 -0.041385 -1.378758 47 1 0 7.236027 -0.286005 1.280190 48 1 0 5.216755 0.693595 -2.380258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098631 3.575241 6.179235 2.942916 0.000000 6 N 2.557510 5.299356 8.704128 3.122242 4.781455 7 N 5.972410 4.704381 6.520924 2.794754 1.352932 8 N 7.172579 4.918211 6.351538 4.797422 2.187009 9 N 9.349651 12.790726 15.768201 9.512661 11.010180 10 C 3.871295 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091070 6.355017 2.390540 3.840853 12 C 3.691032 2.935883 6.377607 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118977 6.393304 2.803604 5.026878 15 C 1.748576 4.124729 7.823436 3.031550 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611619 3.608557 2.749142 3.667121 18 C 2.536731 6.222283 9.962092 4.401700 5.638658 19 C 6.514869 2.335384 2.342224 4.862634 4.488621 20 C 7.391057 4.105141 2.351971 4.136254 4.658704 21 C 5.970966 3.764660 6.074112 4.212973 1.341372 22 C 1.717605 5.978151 10.132130 5.149389 5.873153 23 C 7.476089 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597609 11.121871 5.186148 6.576435 25 C 7.105465 5.327734 6.582116 4.035827 2.089622 26 C 4.709789 8.687752 12.422320 6.556195 7.718360 27 C 4.970125 8.011270 11.059078 4.883563 6.617724 28 C 6.082374 9.956503 13.524231 7.469590 8.721539 29 C 6.287468 9.370226 12.278948 6.048477 7.760984 30 C 6.764312 10.267102 13.463097 7.255033 8.744151 31 C 8.194885 11.660133 14.726881 8.480749 9.978689 32 H 2.772960 2.341070 6.045167 3.301370 4.109909 33 H 3.318806 3.870902 7.431225 2.584766 2.073611 34 H 3.408565 2.281846 6.347066 3.351358 2.059489 35 H 4.370559 4.965086 6.959020 2.509501 5.183330 36 H 4.781765 3.951889 5.468813 3.085942 5.178907 37 H 3.809006 4.631951 7.075530 3.833854 5.939643 38 H 5.231710 4.594308 6.399430 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873602 40 H 6.910535 2.573424 2.606446 5.833408 5.183469 41 H 8.348631 5.187932 2.590097 4.760244 5.460955 42 H 5.864612 3.388134 6.100452 4.883936 2.130337 43 H 2.453820 6.789154 11.090152 6.193772 6.699916 44 H 8.045488 6.330036 7.073705 4.634140 3.130760 45 H 4.441693 8.666970 12.657842 7.060147 7.985117 46 H 4.893057 7.386599 10.135368 3.942149 5.942316 47 H 6.784519 10.817281 14.517730 8.512129 9.637947 48 H 7.108817 9.843588 12.398716 6.192877 8.047566 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630823 12.598823 0.000000 10 C 3.215015 2.983343 4.495780 10.344977 0.000000 11 C 2.490622 4.463424 5.935306 10.035324 1.559847 12 C 3.543475 2.433346 3.607524 10.356046 1.545744 13 C 4.661412 3.415426 4.392574 11.794263 1.534859 14 C 3.023480 5.387405 7.021131 10.088719 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502454 4.282523 4.641587 12.885328 2.569405 17 C 5.495087 3.710600 4.731079 12.199180 2.548880 18 C 1.379797 5.995187 7.735628 6.861011 4.432524 19 C 6.832974 5.202644 5.187308 14.186494 3.859096 20 C 6.827682 4.728605 5.264723 13.556322 3.840253 21 C 6.021349 2.196512 1.319623 12.187671 3.601374 22 C 2.309339 6.495595 7.940839 7.767782 4.814545 23 C 7.381509 5.363382 5.456885 14.468209 4.325069 24 C 2.456619 6.692316 8.566947 5.386746 5.534374 25 C 6.387551 1.319986 1.353158 11.659591 4.129270 26 C 3.740782 7.885816 9.651143 4.826643 6.826377 27 C 2.828667 6.456271 8.513027 4.829998 5.574938 28 C 4.874030 8.728318 10.560923 3.505542 7.917662 29 C 4.211913 7.456920 9.528418 3.508449 6.863797 30 C 5.066706 8.540234 10.508261 2.591493 7.937993 31 C 6.466826 9.667213 11.640360 1.157089 9.257726 32 H 3.324383 4.975821 6.088874 10.928998 2.141264 33 H 2.921900 2.735601 4.161719 9.370473 2.157146 34 H 4.010935 3.305702 3.916772 11.028464 2.189815 35 H 2.789733 5.287383 7.162959 9.298819 2.822641 36 H 4.059119 5.511308 6.980783 11.047454 2.769217 37 H 3.259914 6.392849 7.979884 10.142290 3.499807 38 H 3.770636 1.950292 4.081800 9.653533 1.941776 39 H 5.273534 3.574494 4.984760 11.504365 2.711061 40 H 7.560412 6.030734 5.727836 15.020427 4.719814 41 H 7.576273 5.313149 5.863309 13.978915 4.712511 42 H 6.363932 3.225817 2.147385 12.788571 4.007212 43 H 3.351265 7.356620 8.685055 7.736105 5.834640 44 H 7.100954 2.100451 2.148387 11.829721 4.965672 45 H 4.100869 8.318272 9.928619 5.628260 7.126455 46 H 2.444737 5.689976 7.832340 5.650219 4.780713 47 H 5.840293 9.688329 11.446277 3.484483 8.901476 48 H 4.840818 7.570424 9.703682 3.489457 7.181971 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157092 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422629 5.905070 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862194 5.814057 20 C 4.733287 4.804582 2.435015 4.684620 6.165403 21 C 4.900756 2.535537 3.615894 6.121878 5.427472 22 C 3.916006 4.576071 6.192788 4.752210 2.437116 23 C 5.060803 5.081193 2.790246 5.191190 6.517450 24 C 4.939408 5.530797 7.036633 5.330403 3.584172 25 C 5.646418 3.479898 4.221151 6.572850 6.157396 26 C 6.166611 6.682087 8.333410 6.593452 4.727562 27 C 5.211158 5.747903 7.034563 5.380234 4.114444 28 C 7.354623 7.797366 9.430515 7.667565 5.972632 29 C 6.571054 7.010611 8.300529 6.648674 5.498390 30 C 7.532646 7.944721 9.420312 7.695674 6.299093 31 C 8.911415 9.267255 10.721584 9.006368 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579864 34 H 2.758331 1.088596 2.834567 4.233022 3.100831 35 H 2.162071 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742487 3.769922 3.755744 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142542 5.073631 3.421957 5.642332 6.450195 41 H 5.617355 5.715877 3.420722 5.387353 7.026750 42 H 5.086874 2.874596 3.923971 6.397651 5.602761 43 H 4.950645 5.457036 7.195036 5.791825 3.496425 44 H 6.496963 4.463365 5.019268 7.290404 7.000795 45 H 6.353412 6.877743 8.607182 6.892712 4.857000 46 H 4.553376 5.128160 6.179812 4.627213 3.701626 47 H 8.295339 8.709874 10.418294 8.638871 6.870420 48 H 7.031986 7.427489 8.542423 6.982328 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729290 4.310788 6.798875 4.487929 4.987964 22 C 6.646711 7.297453 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249586 9.165303 25 C 4.861951 4.345264 7.250924 5.529776 5.066679 26 C 9.112483 9.156479 2.509589 10.475903 10.518599 27 C 8.083732 7.567624 2.480818 9.389357 8.941243 28 C 10.302027 10.145717 3.778048 11.659430 11.522389 29 C 9.400984 8.732638 3.759061 10.690197 10.097030 30 C 10.435956 9.960615 4.269542 11.761415 11.335890 31 C 11.783965 11.180479 5.703928 13.095586 12.546954 32 H 2.732622 3.834486 4.309851 3.952150 4.793979 33 H 4.128556 4.489985 3.600780 5.458342 5.742156 34 H 2.888381 4.132012 4.740905 4.163708 5.122268 35 H 4.573335 3.848954 4.086574 5.597078 5.005701 36 H 3.398188 2.998778 5.344250 4.179508 3.846818 37 H 4.559789 4.625169 4.298079 5.519352 5.571653 38 H 4.022771 2.918536 4.926469 5.081356 4.236781 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660718 4.801603 7.060746 4.346260 5.358915 43 H 7.565813 8.337009 2.207954 8.900176 9.581540 44 H 5.748220 4.895788 7.966436 6.310732 5.522878 45 H 9.241561 9.551483 2.739009 10.604806 10.885630 46 H 7.313455 6.601681 2.664370 8.576639 7.966108 47 H 11.237181 11.178207 4.653450 12.602204 12.552808 48 H 9.734370 8.808976 4.626269 10.970969 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868501 0.000000 23 C 5.043292 8.835300 0.000000 24 C 7.775677 2.538228 9.791868 0.000000 25 C 2.087989 7.680937 5.595089 7.925380 0.000000 26 C 8.844687 3.029943 11.092070 1.398755 9.069867 27 C 7.889271 3.766729 9.742781 1.398227 7.678741 28 C 9.864772 4.410949 12.192863 2.419302 9.875379 29 C 9.015280 4.948616 10.974845 2.418631 8.610439 30 C 9.945692 5.212614 12.144154 2.795255 9.669868 31 C 11.167837 6.623557 13.418104 4.229659 10.739284 32 H 4.940905 4.218813 4.815520 5.690457 6.035507 33 H 3.203851 3.832671 6.120534 4.605633 3.871771 34 H 2.648081 4.578740 5.108105 5.994948 4.136968 35 H 6.393202 4.854218 5.749662 4.886783 6.519109 36 H 6.153580 5.777890 4.341757 6.391554 6.577654 37 H 7.003243 4.628220 5.943320 5.360816 7.591877 38 H 3.702623 5.675475 5.133695 5.598716 3.171079 39 H 4.708103 7.286803 3.369636 7.427932 4.306943 40 H 4.986882 8.486824 2.159289 9.959136 6.266773 41 H 5.781224 9.433179 2.138943 9.846516 5.544529 42 H 1.080659 6.923258 5.139240 8.155128 3.146952 43 H 7.607703 1.079181 9.805857 2.942460 8.489481 44 H 3.132014 8.509065 6.182849 8.500624 1.080530 45 H 9.029439 2.734904 11.337359 2.159061 9.482281 46 H 7.255464 4.024912 8.833435 2.140989 6.933504 47 H 10.735273 5.073701 13.185210 3.402323 10.807127 48 H 9.313789 5.888654 11.124710 3.401640 8.674868 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133864 8.073759 7.511003 8.384840 33 H 5.709567 4.866146 6.793957 6.099977 6.965718 34 H 7.037259 6.422672 8.245252 7.725905 8.553201 35 H 6.208885 4.685951 7.148648 5.868583 7.006717 36 H 7.673296 6.362444 8.730106 7.598707 8.701643 37 H 6.500645 5.568153 7.600446 6.816534 7.742316 38 H 6.934360 5.214814 7.774865 6.282940 7.495166 39 H 8.815328 7.018251 9.696780 8.090654 9.378232 40 H 11.126210 10.208082 12.358852 11.536327 12.551058 41 H 11.224212 9.494971 12.156475 10.573948 11.864473 42 H 9.154312 8.433619 10.255836 9.616242 10.469781 43 H 2.921021 4.307786 4.254800 5.307927 5.290334 44 H 9.644621 8.103613 10.338554 8.912578 10.006141 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282758 3.277209 0.000000 34 H 9.915864 2.613035 1.778631 0.000000 35 H 8.253169 3.057151 4.231625 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540446 1.774279 37 H 9.057409 2.480725 4.851980 4.875152 1.772862 38 H 8.660194 4.038193 2.586019 3.467530 3.459955 39 H 10.528901 4.291892 4.529121 4.591822 3.529978 40 H 13.912169 4.480257 6.133128 4.639568 6.470637 41 H 13.013090 5.771305 6.598840 6.124997 5.566012 42 H 11.739084 4.899313 3.588782 2.548362 6.825073 43 H 6.630674 5.153876 4.677171 5.364099 5.908642 44 H 10.977127 6.968150 4.766738 5.188992 7.119655 45 H 4.581281 6.841833 5.931417 7.069492 6.667532 46 H 4.598915 5.560678 4.360245 5.905430 3.838051 47 H 2.670947 8.953423 7.691455 9.091724 8.164389 48 H 2.672875 8.037523 6.577197 8.241477 6.090482 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804892 0.000000 39 H 3.128707 4.680006 2.435974 0.000000 40 H 4.990795 6.172177 6.056495 4.945695 0.000000 41 H 4.505568 6.271614 4.790548 2.501493 4.290932 42 H 6.420786 7.176772 4.530112 5.371924 4.624051 43 H 6.813187 5.588181 6.670870 8.347799 9.325439 44 H 7.261055 8.340702 3.696198 4.694895 7.081781 45 H 7.979234 6.701754 7.471930 9.321984 11.165784 46 H 5.535874 4.965224 4.288136 5.996066 9.448527 47 H 9.713307 8.508993 8.810390 10.755604 13.263513 48 H 7.846758 7.236262 6.354752 8.060405 11.875644 41 42 43 44 45 41 H 0.000000 42 H 6.240405 0.000000 43 H 10.477867 7.589906 0.000000 44 H 5.812865 4.161989 9.319752 0.000000 45 H 11.661205 9.215362 2.264152 10.139420 0.000000 46 H 8.474612 7.866841 4.773340 7.333098 4.286455 47 H 13.207975 11.078393 4.708016 11.277641 2.455118 48 H 10.516635 10.006978 6.327845 8.855476 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990804186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000000911 -0.000000659 2 9 0.000000134 -0.000000855 -0.000000202 3 9 0.000000015 0.000000217 -0.000000059 4 8 -0.000000072 0.000000477 0.000000246 5 7 -0.000000014 -0.000000353 0.000000962 6 7 0.000000006 -0.000000040 -0.000000398 7 7 -0.000000238 0.000000043 0.000001141 8 7 -0.000000047 -0.000000509 0.000001661 9 7 -0.000000142 0.000001038 0.000000063 10 6 -0.000000010 -0.000000014 -0.000000028 11 6 0.000000109 -0.000000149 -0.000000605 12 6 -0.000000011 -0.000000438 0.000000398 13 6 -0.000000008 0.000000040 0.000000057 14 6 0.000000061 0.000000341 -0.000000894 15 6 0.000000108 -0.000000363 -0.000000590 16 6 0.000000061 -0.000000374 -0.000000186 17 6 -0.000000067 0.000000523 0.000000097 18 6 0.000000110 -0.000000297 -0.000000449 19 6 0.000000052 -0.000000326 -0.000000171 20 6 -0.000000070 0.000000574 0.000000069 21 6 -0.000000145 -0.000000647 0.000001221 22 6 0.000000172 -0.000000818 -0.000000589 23 6 -0.000000062 0.000000125 -0.000000039 24 6 0.000000073 -0.000000029 -0.000000364 25 6 -0.000000172 0.000000086 0.000001559 26 6 0.000000056 -0.000000257 -0.000000475 27 6 -0.000000045 0.000000503 -0.000000114 28 6 0.000000028 0.000000050 -0.000000407 29 6 -0.000000045 0.000000763 -0.000000041 30 6 -0.000000030 0.000000528 -0.000000121 31 6 -0.000000061 0.000000797 -0.000000058 32 1 0.000000110 -0.000000488 -0.000000665 33 1 0.000000020 -0.000000455 0.000000440 34 1 0.000000068 -0.000000829 0.000000281 35 1 0.000000018 0.000000650 -0.000000768 36 1 0.000000051 0.000000439 -0.000000941 37 1 0.000000145 0.000000208 -0.000001313 38 1 -0.000000124 0.000000456 0.000000550 39 1 -0.000000116 0.000000857 0.000000166 40 1 0.000000107 -0.000000665 -0.000000249 41 1 -0.000000125 0.000000957 0.000000144 42 1 -0.000000004 -0.000001080 0.000001090 43 1 0.000000200 -0.000001091 -0.000000646 44 1 -0.000000266 0.000000319 0.000001903 45 1 0.000000131 -0.000000662 -0.000000575 46 1 -0.000000094 0.000000660 -0.000000119 47 1 0.000000062 -0.000000157 -0.000000411 48 1 -0.000000126 0.000001156 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000020 Search for a local minimum. Step number 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 119 212 DE= -4.00D-11 DEPred=-4.08D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00316 0.00327 0.00387 0.00527 0.00690 Eigenvalues --- 0.01031 0.01223 0.01269 0.01588 0.01842 Eigenvalues --- 0.01898 0.02011 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02209 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02269 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02388 0.02529 0.02543 Eigenvalues --- 0.02941 0.02978 0.03419 0.03988 0.04978 Eigenvalues --- 0.05240 0.05379 0.05495 0.05615 0.05690 Eigenvalues --- 0.05867 0.06215 0.06636 0.06826 0.07851 Eigenvalues --- 0.08531 0.08756 0.09432 0.09464 0.12756 Eigenvalues --- 0.14252 0.15494 0.15954 0.15988 0.16003 Eigenvalues --- 0.16004 0.16012 0.16027 0.16030 0.16040 Eigenvalues --- 0.16105 0.16212 0.16244 0.17052 0.17796 Eigenvalues --- 0.18343 0.20090 0.21973 0.22100 0.22272 Eigenvalues --- 0.22949 0.23184 0.23486 0.24182 0.24260 Eigenvalues --- 0.24589 0.24916 0.24972 0.25157 0.25486 Eigenvalues --- 0.25759 0.26049 0.26533 0.27468 0.28037 Eigenvalues --- 0.29016 0.29441 0.29852 0.31101 0.32344 Eigenvalues --- 0.32915 0.33084 0.34515 0.34650 0.34725 Eigenvalues --- 0.34798 0.34978 0.35132 0.35283 0.35492 Eigenvalues --- 0.35548 0.35602 0.35640 0.35680 0.35734 Eigenvalues --- 0.35902 0.35947 0.36108 0.36138 0.36690 Eigenvalues --- 0.38392 0.41409 0.42998 0.43013 0.43185 Eigenvalues --- 0.43699 0.44732 0.45905 0.46544 0.46968 Eigenvalues --- 0.47386 0.47634 0.48002 0.48179 0.49259 Eigenvalues --- 0.49756 0.50109 0.51619 0.52482 0.53042 Eigenvalues --- 0.54223 0.55372 0.56792 0.59894 0.63960 Eigenvalues --- 0.66508 0.72170 1.31326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.83011241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.16389954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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=-1.109445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759747 2.566660 2 9 0 -3.543446 -1.055020 1.754646 3 9 0 -7.013407 -1.082248 -1.381410 4 8 0 -0.862330 0.244488 -1.287209 5 7 0 -2.099028 2.037830 0.691493 6 7 0 1.536902 -1.035411 0.247048 7 7 0 -1.809548 2.731376 -0.433504 8 7 0 -3.459858 3.749810 0.707996 9 7 0 8.612175 1.017421 -1.643662 10 6 0 -1.548992 -0.227373 -0.153784 11 6 0 -0.892898 -1.582424 0.254263 12 6 0 -1.400887 0.801084 0.990623 13 6 0 -3.031319 -0.457725 -0.478491 14 6 0 -0.803448 -2.536936 -0.940221 15 6 0 0.470512 -1.411107 0.874464 16 6 0 -3.957856 -0.859284 0.478594 17 6 0 -3.517293 -0.278517 -1.772414 18 6 0 2.641099 -0.992001 1.073308 19 6 0 -5.295856 -1.076203 0.211069 20 6 0 -4.853217 -0.484071 -2.093821 21 6 0 -3.086827 2.660099 1.352033 22 6 0 2.395867 -1.350550 2.367405 23 6 0 -5.720540 -0.879296 -1.091550 24 6 0 3.935183 -0.570504 0.506052 25 6 0 -2.652985 3.745244 -0.378269 26 6 0 5.119432 -0.637603 1.247381 27 6 0 3.985965 -0.089410 -0.805820 28 6 0 6.322548 -0.229829 0.699583 29 6 0 5.185198 0.319995 -1.363240 30 6 0 6.361202 0.252937 -0.611907 31 6 0 7.606802 0.676012 -1.183750 32 1 0 -1.543581 -2.021502 1.015014 33 1 0 -0.341150 1.025303 1.121051 34 1 0 -1.805791 0.414216 1.924126 35 1 0 -0.140025 -2.123273 -1.698994 36 1 0 -1.788610 -2.697622 -1.382205 37 1 0 -0.408845 -3.503372 -0.619131 38 1 0 -1.035536 1.201924 -1.363729 39 1 0 -2.814124 0.022704 -2.538475 40 1 0 -5.978577 -1.386720 0.991349 41 1 0 -5.223747 -0.343231 -3.101751 42 1 0 -3.491598 2.291171 2.283631 43 1 0 3.081603 -1.391264 3.199715 44 1 0 -2.680975 4.504535 -1.146538 45 1 0 5.108588 -1.019299 2.261970 46 1 0 3.068373 -0.041377 -1.378755 47 1 0 7.236028 -0.286014 1.280188 48 1 0 5.216755 0.693604 -2.380254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629864 4.257932 6.293239 0.000000 5 N 5.098626 3.575242 6.179235 2.942916 0.000000 6 N 2.557510 5.299355 8.704129 3.122243 4.781456 7 N 5.972406 4.704381 6.520921 2.794753 1.352932 8 N 7.172573 4.918216 6.351545 4.797424 2.187009 9 N 9.349651 12.790725 15.768203 9.512662 11.010179 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390539 3.840854 12 C 3.691028 2.935883 6.377607 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909402 4.118977 6.393306 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031549 4.304785 16 C 5.218956 1.355860 3.584093 3.730771 3.448744 17 C 6.256457 3.611619 3.608557 2.749143 3.667121 18 C 2.536731 6.222281 9.962092 4.401700 5.638657 19 C 6.514867 2.335384 2.342224 4.862635 4.488621 20 C 7.391056 4.105140 2.351971 4.136254 4.658703 21 C 5.970959 3.764665 6.074118 4.212975 1.341372 22 C 1.717605 5.978148 10.132129 5.149388 5.873149 23 C 7.476087 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597607 11.121872 5.186148 6.576435 25 C 7.105460 5.327736 6.582116 4.035827 2.089622 26 C 4.709789 8.687751 12.422321 6.556197 7.718362 27 C 4.970125 8.011268 11.059079 4.883563 6.617721 28 C 6.082374 9.956502 13.524232 7.469591 8.721541 29 C 6.287468 9.370224 12.278949 6.048477 7.760981 30 C 6.764312 10.267101 13.463099 7.255034 8.744151 31 C 8.194885 11.660132 14.726883 8.480750 9.978688 32 H 2.772961 2.341069 6.045167 3.301370 4.109910 33 H 3.318800 3.870902 7.431224 2.584766 2.073611 34 H 3.408560 2.281846 6.347066 3.351358 2.059488 35 H 4.370561 4.965086 6.959022 2.509500 5.183329 36 H 4.781767 3.951889 5.468815 3.085941 5.178908 37 H 3.809010 4.631951 7.075532 3.833854 5.939644 38 H 5.231708 4.594308 6.399429 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873602 40 H 6.910533 2.573424 2.606447 5.833408 5.183470 41 H 8.348630 5.187932 2.590097 4.760245 5.460954 42 H 5.864604 3.388142 6.100462 4.883939 2.130337 43 H 2.453821 6.789150 11.090150 6.193770 6.699910 44 H 8.045484 6.330037 7.073704 4.634140 3.130760 45 H 4.441693 8.666969 12.657842 7.060149 7.985121 46 H 4.893057 7.386598 10.135369 3.942147 5.942310 47 H 6.784520 10.817280 14.517731 8.512131 9.637950 48 H 7.108816 9.843587 12.398718 6.192877 8.047561 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630825 12.598819 0.000000 10 C 3.215016 2.983342 4.495783 10.344978 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543476 2.433346 3.607524 10.356045 1.545744 13 C 4.661413 3.415423 4.392579 11.794263 1.534859 14 C 3.023479 5.387404 7.021134 10.088719 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556738 16 C 5.502454 4.282522 4.641592 12.885328 2.569405 17 C 5.495089 3.710597 4.731084 12.199182 2.548880 18 C 1.379797 5.995188 7.735625 6.861011 4.432524 19 C 6.832974 5.202642 5.187314 14.186495 3.859096 20 C 6.827684 4.728601 5.264729 13.556324 3.840253 21 C 6.021350 2.196512 1.319623 12.187667 3.601377 22 C 2.309339 6.495593 7.940833 7.767782 4.814543 23 C 7.381509 5.363379 5.456892 14.468210 4.325069 24 C 2.456619 6.692318 8.566944 5.386746 5.534374 25 C 6.387553 1.319986 1.353158 11.659591 4.129271 26 C 3.740781 7.885821 9.651143 4.826643 6.826377 27 C 2.828668 6.456270 8.513021 4.829998 5.574938 28 C 4.874029 8.728322 10.560922 3.505542 7.917662 29 C 4.211914 7.456919 9.528413 3.508449 6.863797 30 C 5.066707 8.540237 10.508258 2.591493 7.937993 31 C 6.466827 9.667215 11.640357 1.157089 9.257727 32 H 3.324383 4.975821 6.088877 10.928998 2.141265 33 H 2.921900 2.735602 4.161717 9.370472 2.157146 34 H 4.010936 3.305702 3.916771 11.028463 2.189815 35 H 2.789733 5.287381 7.162961 9.298819 2.822641 36 H 4.059118 5.511306 6.980787 11.047454 2.769217 37 H 3.259912 6.392848 7.979887 10.142290 3.499807 38 H 3.770638 1.950291 4.081801 9.653535 1.941776 39 H 5.273535 3.574490 4.984764 11.504368 2.711061 40 H 7.560412 6.030732 5.727842 15.020427 4.719814 41 H 7.576275 5.313144 5.863315 13.978918 4.712511 42 H 6.363932 3.225817 2.147385 12.788565 4.007215 43 H 3.351265 7.356617 8.685046 7.736104 5.834638 44 H 7.100956 2.100451 2.148387 11.829723 4.965673 45 H 4.100868 8.318279 9.928621 5.628260 7.126457 46 H 2.444738 5.689971 7.832332 5.650219 4.780712 47 H 5.840293 9.688335 11.446277 3.484483 8.901477 48 H 4.840819 7.570422 9.703674 3.489457 7.181970 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862195 5.814056 20 C 4.733287 4.804581 2.435015 4.684622 6.165403 21 C 4.900758 2.535537 3.615899 6.121881 5.427471 22 C 3.916007 4.576068 6.192787 4.752212 2.437116 23 C 5.060804 5.081193 2.790246 5.191191 6.517450 24 C 4.939408 5.530796 7.036633 5.330403 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166610 6.682089 8.333411 6.593450 4.727562 27 C 5.211158 5.747900 7.034563 5.380235 4.114444 28 C 7.354623 7.797367 9.430516 7.667563 5.972632 29 C 6.571055 7.010609 8.300529 6.648675 5.498391 30 C 7.532646 7.944721 9.420313 7.695674 6.299093 31 C 8.911415 9.267254 10.721585 9.006368 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834566 4.233022 3.100830 35 H 2.162071 4.168415 3.552923 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073631 3.421957 5.642333 6.450194 41 H 5.617355 5.715876 3.420722 5.387355 7.026750 42 H 5.086877 2.874596 3.923978 6.397655 5.602761 43 H 4.950645 5.457032 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019269 7.290404 7.000795 45 H 6.353411 6.877746 8.607182 6.892709 4.857000 46 H 4.553377 5.128155 6.179811 4.627216 3.701627 47 H 8.295339 8.709876 10.418295 8.638869 6.870420 48 H 7.031986 7.427486 8.542423 6.982330 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821509 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729296 4.310792 6.798871 4.487935 4.987970 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898368 7.798466 1.474481 9.249586 9.165304 25 C 4.861952 4.345264 7.250923 5.529777 5.066679 26 C 9.112483 9.156480 2.509589 10.475903 10.518600 27 C 8.083732 7.567625 2.480818 9.389357 8.941244 28 C 10.302027 10.145719 3.778048 11.659430 11.522390 29 C 9.400983 8.732639 3.759061 10.690197 10.097032 30 C 10.435956 9.960616 4.269542 11.761416 11.335892 31 C 11.783966 11.180481 5.703928 13.095586 12.546956 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128556 4.489985 3.600778 5.458342 5.742156 34 H 2.888381 4.132012 4.740903 4.163708 5.122267 35 H 4.573336 3.848955 4.086574 5.597079 5.005703 36 H 3.398189 2.998779 5.344250 4.179509 3.846820 37 H 4.559790 4.625170 4.298080 5.519353 5.571655 38 H 4.022771 2.918535 4.926470 5.081356 4.236780 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660727 4.801610 7.060741 4.346271 5.358923 43 H 7.565810 8.337008 2.207954 8.900173 9.581539 44 H 5.748220 4.895788 7.966436 6.310732 5.522877 45 H 9.241561 9.551484 2.739009 10.604805 10.885631 46 H 7.313454 6.601681 2.664370 8.576639 7.966109 47 H 11.237181 11.178209 4.653450 12.602204 12.552809 48 H 9.734370 8.808977 4.626269 10.970969 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043298 8.835299 0.000000 24 C 7.775674 2.538228 9.791868 0.000000 25 C 2.087989 7.680933 5.595090 7.925380 0.000000 26 C 8.844686 3.029943 11.092070 1.398755 9.069870 27 C 7.889265 3.766728 9.742782 1.398227 7.678738 28 C 9.864771 4.410949 12.192864 2.419302 9.875381 29 C 9.015275 4.948616 10.974846 2.418631 8.610436 30 C 9.945689 5.212614 12.144155 2.795255 9.669868 31 C 11.167833 6.623556 13.418105 4.229659 10.739284 32 H 4.940908 4.218813 4.815520 5.690457 6.035509 33 H 3.203849 3.832667 6.120533 4.605633 3.871772 34 H 2.648081 4.578736 5.108104 5.994947 4.136968 35 H 6.393204 4.854220 5.749663 4.886783 6.519109 36 H 6.153584 5.777891 4.341758 6.391554 6.577655 37 H 7.003246 4.628223 5.943321 5.360815 7.591878 38 H 3.702624 5.675474 5.133694 5.598717 3.171079 39 H 4.708107 7.286803 3.369637 7.427933 4.306943 40 H 4.986889 8.486822 2.159289 9.959135 6.266775 41 H 5.781229 9.433179 2.138943 9.846517 5.544529 42 H 1.080659 6.923250 5.139250 8.155124 3.146952 43 H 7.607694 1.079181 9.805855 2.942460 8.489475 44 H 3.132014 8.509062 6.182848 8.500625 1.080530 45 H 9.029440 2.734904 11.337360 2.159061 9.482286 46 H 7.255457 4.024912 8.833436 2.140989 6.933498 47 H 10.735273 5.073701 13.185211 3.402323 10.807132 48 H 9.313782 5.888653 11.124711 3.401640 8.674863 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133864 8.073759 7.511003 8.384840 33 H 5.709569 4.866142 6.793958 6.099974 6.965717 34 H 7.037260 6.422669 8.245253 7.725903 8.553201 35 H 6.208883 4.685952 7.148647 5.868585 7.006717 36 H 7.673295 6.362445 8.730105 7.598708 8.701643 37 H 6.500642 5.568154 7.600444 6.816535 7.742315 38 H 6.934363 5.214814 7.774868 6.282940 7.495168 39 H 8.815329 7.018253 9.696782 8.090656 9.378234 40 H 11.126210 10.208081 12.358851 11.536327 12.551058 41 H 11.224213 9.494973 12.156477 10.573950 11.864475 42 H 9.154309 8.433612 10.255833 9.616236 10.469775 43 H 2.921021 4.307785 4.254800 5.307926 5.290334 44 H 9.644625 8.103611 10.338558 8.912576 10.006142 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282757 3.277209 0.000000 34 H 9.915863 2.613036 1.778631 0.000000 35 H 8.253169 3.057151 4.231624 4.726588 0.000000 36 H 9.984717 2.502766 4.713979 4.540447 1.774279 37 H 9.057408 2.480725 4.851980 4.875152 1.772862 38 H 8.660196 4.038193 2.586019 3.467530 3.459954 39 H 10.528903 4.291893 4.529121 4.591822 3.529980 40 H 13.912169 4.480256 6.133128 4.639567 6.470638 41 H 13.013093 5.771305 6.598840 6.124996 5.566014 42 H 11.739078 4.899317 3.588779 2.548362 6.825077 43 H 6.630673 5.153877 4.677166 5.364094 5.908644 44 H 10.977128 6.968151 4.766739 5.188992 7.119655 45 H 4.581281 6.841832 5.931420 7.069494 6.667529 46 H 4.598915 5.560678 4.360239 5.905427 3.838054 47 H 2.670947 8.953423 7.691457 9.091726 8.164387 48 H 2.672875 8.037523 6.577193 8.241474 6.090484 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128708 4.680007 2.435973 0.000000 40 H 4.990796 6.172178 6.056494 4.945695 0.000000 41 H 4.505570 6.271616 4.790546 2.501493 4.290932 42 H 6.420793 7.176777 4.530114 5.371929 4.624061 43 H 6.813189 5.588185 6.670868 8.347798 9.325436 44 H 7.261055 8.340702 3.696198 4.694894 7.081781 45 H 7.979231 6.701749 7.471934 9.321986 11.165783 46 H 5.535877 4.965227 4.288134 5.996068 9.448526 47 H 9.713305 8.508989 8.810394 10.755606 13.263513 48 H 7.846760 7.236265 6.354751 8.060407 11.875643 41 42 43 44 45 41 H 0.000000 42 H 6.240413 0.000000 43 H 10.477866 7.589895 0.000000 44 H 5.812864 4.161989 9.319746 0.000000 45 H 11.661206 9.215361 2.264154 10.139426 0.000000 46 H 8.474614 7.866833 4.773339 7.333092 4.286455 47 H 13.207977 11.078391 4.708016 11.277647 2.455118 48 H 10.516637 10.006970 6.327844 8.855472 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990902084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2766 1509. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000000993 -0.000000641 2 9 0.000000131 -0.000000855 -0.000000196 3 9 0.000000053 0.000000212 -0.000000054 4 8 -0.000000075 0.000000436 0.000000210 5 7 0.000000003 -0.000000440 0.000001040 6 7 0.000000075 0.000000021 -0.000000434 7 7 -0.000000093 0.000000103 0.000001023 8 7 -0.000000117 -0.000000659 0.000001555 9 7 -0.000000081 0.000001045 0.000000029 10 6 0.000000021 0.000000001 -0.000000059 11 6 0.000000087 -0.000000158 -0.000000562 12 6 0.000000017 -0.000000492 0.000000433 13 6 0.000000052 0.000000060 0.000000054 14 6 0.000000071 0.000000345 -0.000000901 15 6 0.000000088 -0.000000314 -0.000000548 16 6 -0.000000020 -0.000000393 -0.000000120 17 6 -0.000000097 0.000000515 0.000000036 18 6 0.000000083 -0.000000303 -0.000000485 19 6 0.000000089 -0.000000323 -0.000000150 20 6 -0.000000076 0.000000572 0.000000081 21 6 -0.000000247 -0.000000457 0.000001193 22 6 0.000000160 -0.000000819 -0.000000616 23 6 -0.000000092 0.000000140 -0.000000079 24 6 0.000000048 -0.000000017 -0.000000357 25 6 -0.000000237 0.000000172 0.000001761 26 6 0.000000059 -0.000000238 -0.000000434 27 6 -0.000000021 0.000000469 -0.000000146 28 6 0.000000065 0.000000062 -0.000000382 29 6 -0.000000042 0.000000754 -0.000000070 30 6 -0.000000021 0.000000530 -0.000000145 31 6 -0.000000188 0.000000771 0.000000008 32 1 0.000000104 -0.000000476 -0.000000672 33 1 0.000000014 -0.000000454 0.000000438 34 1 0.000000072 -0.000000826 0.000000285 35 1 0.000000023 0.000000648 -0.000000783 36 1 0.000000051 0.000000446 -0.000000933 37 1 0.000000139 0.000000209 -0.000001300 38 1 -0.000000139 0.000000477 0.000000558 39 1 -0.000000109 0.000000852 0.000000161 40 1 0.000000100 -0.000000663 -0.000000248 41 1 -0.000000120 0.000000953 0.000000142 42 1 0.000000019 -0.000001100 0.000001063 43 1 0.000000199 -0.000001114 -0.000000640 44 1 -0.000000239 0.000000285 0.000001903 45 1 0.000000138 -0.000000632 -0.000000587 46 1 -0.000000074 0.000000657 -0.000000116 47 1 0.000000053 -0.000000152 -0.000000404 48 1 -0.000000137 0.000001143 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 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 119 213 DE= 3.82D-11 DEPred=-1.11D-12 R=-3.44D+01 Trust test=-3.44D+01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00327 0.00347 0.00394 0.00529 0.00691 Eigenvalues --- 0.01038 0.01225 0.01272 0.01588 0.01841 Eigenvalues --- 0.01899 0.02014 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02209 0.02217 0.02235 Eigenvalues --- 0.02239 0.02239 0.02269 0.02277 0.02306 Eigenvalues --- 0.02308 0.02322 0.02388 0.02528 0.02543 Eigenvalues --- 0.02952 0.02978 0.03416 0.03989 0.04980 Eigenvalues --- 0.05248 0.05382 0.05496 0.05615 0.05690 Eigenvalues --- 0.05867 0.06214 0.06653 0.06826 0.07846 Eigenvalues --- 0.08531 0.08749 0.09398 0.09464 0.12760 Eigenvalues --- 0.14252 0.15493 0.15950 0.15988 0.16003 Eigenvalues --- 0.16004 0.16012 0.16026 0.16030 0.16039 Eigenvalues --- 0.16107 0.16210 0.16244 0.17053 0.17787 Eigenvalues --- 0.18340 0.20080 0.21974 0.22098 0.22272 Eigenvalues --- 0.22946 0.23184 0.23484 0.24179 0.24264 Eigenvalues --- 0.24586 0.24917 0.24970 0.25157 0.25487 Eigenvalues --- 0.25760 0.26050 0.26548 0.27480 0.28020 Eigenvalues --- 0.29011 0.29441 0.29848 0.31077 0.32334 Eigenvalues --- 0.32905 0.33079 0.34513 0.34649 0.34725 Eigenvalues --- 0.34798 0.34977 0.35132 0.35280 0.35492 Eigenvalues --- 0.35548 0.35601 0.35639 0.35679 0.35734 Eigenvalues --- 0.35902 0.35947 0.36103 0.36135 0.36683 Eigenvalues --- 0.38388 0.41409 0.42992 0.43017 0.43184 Eigenvalues --- 0.43701 0.44732 0.45905 0.46543 0.46966 Eigenvalues --- 0.47385 0.47626 0.48004 0.48179 0.49217 Eigenvalues --- 0.49758 0.50107 0.51625 0.52484 0.53041 Eigenvalues --- 0.54174 0.55336 0.56789 0.59909 0.63931 Eigenvalues --- 0.66505 0.72022 1.31296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.74845859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.26667770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79977 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99011 -0.00000 0.00000 -0.00001 -0.00001 -0.99011 D11 1.09651 -0.00000 0.00000 -0.00001 -0.00001 1.09650 D12 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12426 D13 2.11075 -0.00000 0.00000 -0.00002 -0.00002 2.11073 D14 -2.08582 -0.00000 0.00000 -0.00002 -0.00002 -2.08584 D15 -0.02340 -0.00000 0.00000 -0.00002 -0.00002 -0.02342 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00001 0.00001 -3.11065 D19 0.03582 -0.00000 0.00000 0.00001 0.00001 0.03583 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 -0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14113 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 -0.00000 0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 -0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94783 -0.00000 0.00000 0.00001 0.00001 1.94783 D64 -1.22014 -0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 -0.00000 0.00000 0.00001 0.00001 -2.15826 D66 0.95696 -0.00000 0.00000 0.00000 0.00000 0.95696 D67 -0.09073 -0.00000 0.00000 0.00001 0.00001 -0.09072 D68 3.02449 -0.00000 0.00000 0.00000 0.00000 3.02450 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00259 D86 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02261 -0.00000 0.00000 -0.00001 -0.00001 -3.02262 D90 0.11994 -0.00000 0.00000 -0.00001 -0.00001 0.11993 D91 0.12569 -0.00000 0.00000 -0.00002 -0.00002 0.12567 D92 -3.01495 -0.00000 0.00000 -0.00002 -0.00002 -3.01497 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00000 -0.00000 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.197419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759755 2.566659 2 9 0 -3.543448 -1.055016 1.754647 3 9 0 -7.013405 -1.082247 -1.381414 4 8 0 -0.862329 0.244492 -1.287206 5 7 0 -2.099028 2.037831 0.691498 6 7 0 1.536902 -1.035408 0.247049 7 7 0 -1.809542 2.731382 -0.433495 8 7 0 -3.459870 3.749802 0.707992 9 7 0 8.612175 1.017417 -1.643667 10 6 0 -1.548991 -0.227371 -0.153781 11 6 0 -0.892897 -1.582422 0.254264 12 6 0 -1.400886 0.801085 0.990627 13 6 0 -3.031318 -0.457722 -0.478490 14 6 0 -0.803449 -2.536934 -0.940220 15 6 0 0.470512 -1.411106 0.874465 16 6 0 -3.957856 -0.859281 0.478595 17 6 0 -3.517290 -0.278515 -1.772413 18 6 0 2.641100 -0.992002 1.073308 19 6 0 -5.295856 -1.076200 0.211068 20 6 0 -4.853214 -0.484069 -2.093822 21 6 0 -3.086838 2.660091 1.352029 22 6 0 2.395870 -1.350558 2.367403 23 6 0 -5.720538 -0.879293 -1.091552 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652986 3.745244 -0.378264 26 6 0 5.119432 -0.637592 1.247383 27 6 0 3.985967 -0.089421 -0.805824 28 6 0 6.322547 -0.229818 0.699585 29 6 0 5.185199 0.319983 -1.363246 30 6 0 6.361202 0.252936 -0.611909 31 6 0 7.606802 0.676009 -1.183754 32 1 0 -1.543581 -2.021499 1.015015 33 1 0 -0.341150 1.025304 1.121055 34 1 0 -1.805790 0.414216 1.924129 35 1 0 -0.140026 -2.123271 -1.698994 36 1 0 -1.788611 -2.697619 -1.382203 37 1 0 -0.408846 -3.503370 -0.619130 38 1 0 -1.035533 1.201929 -1.363723 39 1 0 -2.814121 0.022706 -2.538474 40 1 0 -5.978578 -1.386717 0.991346 41 1 0 -5.223743 -0.343230 -3.101752 42 1 0 -3.491616 2.291157 2.283622 43 1 0 3.081607 -1.391279 3.199712 44 1 0 -2.680973 4.504538 -1.146531 45 1 0 5.108587 -1.019277 2.261977 46 1 0 3.068376 -0.041395 -1.378762 47 1 0 7.236027 -0.285995 1.280192 48 1 0 5.216757 0.693583 -2.380263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098633 3.575239 6.179236 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122241 4.781455 7 N 5.972411 4.704382 6.520929 2.794755 1.352932 8 N 7.172583 4.918205 6.351529 4.797419 2.187009 9 N 9.349652 12.790727 15.768200 9.512661 11.010182 10 C 3.871296 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091071 6.355016 2.390540 3.840853 12 C 3.691034 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909608 14 C 3.909399 4.118978 6.393303 2.803605 5.026878 15 C 1.748576 4.124730 7.823436 3.031549 4.304786 16 C 5.218961 1.355860 3.584093 3.730771 3.448743 17 C 6.256458 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222284 9.962091 4.401700 5.638659 19 C 6.514871 2.335384 2.342224 4.862634 4.488620 20 C 7.391058 4.105141 2.351971 4.136254 4.658704 21 C 5.970970 3.764653 6.074104 4.212971 1.341372 22 C 1.717605 5.978153 10.132131 5.149389 5.873154 23 C 7.476090 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597610 11.121871 5.186147 6.576436 25 C 7.105467 5.327732 6.582115 4.035826 2.089622 26 C 4.709789 8.687753 12.422320 6.556194 7.718358 27 C 4.970126 8.011271 11.059077 4.883564 6.617729 28 C 6.082374 9.956504 13.524231 7.469589 8.721538 29 C 6.287468 9.370227 12.278947 6.048478 7.760988 30 C 6.764312 10.267103 13.463096 7.255033 8.744153 31 C 8.194885 11.660134 14.726880 8.480749 9.978691 32 H 2.772961 2.341071 6.045167 3.301370 4.109908 33 H 3.318808 3.870902 7.431225 2.584766 2.073611 34 H 3.408567 2.281846 6.347068 3.351358 2.059489 35 H 4.370559 4.965086 6.959018 2.509501 5.183330 36 H 4.781764 3.951889 5.468811 3.085943 5.178907 37 H 3.809004 4.631952 7.075529 3.833855 5.939643 38 H 5.231711 4.594308 6.399432 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873603 40 H 6.910537 2.573424 2.606446 5.833408 5.183468 41 H 8.348631 5.187932 2.590097 4.760244 5.460956 42 H 5.864616 3.388123 6.100438 4.883933 2.130337 43 H 2.453820 6.789156 11.090153 6.193772 6.699919 44 H 8.045490 6.330034 7.073705 4.634139 3.130760 45 H 4.441693 8.666970 12.657842 7.060146 7.985113 46 H 4.893057 7.386602 10.135368 3.942151 5.942324 47 H 6.784520 10.817281 14.517729 8.512128 9.637944 48 H 7.108817 9.843590 12.398715 6.192879 8.047572 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605813 10.630822 12.598830 0.000000 10 C 3.215015 2.983345 4.495777 10.344977 0.000000 11 C 2.490623 4.463425 5.935304 10.035323 1.559847 12 C 3.543475 2.433345 3.607524 10.356047 1.545744 13 C 4.661412 3.415428 4.392568 11.794262 1.534859 14 C 3.023480 5.387407 7.021127 10.088718 2.551157 15 C 1.293053 4.906080 6.489268 8.861455 2.556739 16 C 5.502454 4.282526 4.641579 12.885328 2.569405 17 C 5.495086 3.710605 4.731072 12.199179 2.548880 18 C 1.379797 5.995187 7.735632 6.861011 4.432524 19 C 6.832974 5.202647 5.187299 14.186494 3.859096 20 C 6.827681 4.728610 5.264715 13.556320 3.840253 21 C 6.021350 2.196512 1.319623 12.187678 3.601371 22 C 2.309339 6.495595 7.940844 7.767782 4.814545 23 C 7.381508 5.363386 5.456877 14.468207 4.325070 24 C 2.456619 6.692315 8.566951 5.386746 5.534374 25 C 6.387551 1.319986 1.353158 11.659594 4.129270 26 C 3.740782 7.885811 9.651145 4.826643 6.826376 27 C 2.828666 6.456275 8.513035 4.829998 5.574939 28 C 4.874030 8.728314 10.560925 3.505542 7.917661 29 C 4.211913 7.456922 9.528427 3.508449 6.863798 30 C 5.066706 8.540234 10.508267 2.591493 7.937993 31 C 6.466826 9.667212 11.640367 1.157089 9.257726 32 H 3.324383 4.975822 6.088870 10.928998 2.141264 33 H 2.921900 2.735599 4.161721 9.370474 2.157146 34 H 4.010935 3.305702 3.916772 11.028465 2.189815 35 H 2.789734 5.287384 7.162956 9.298818 2.822641 36 H 4.059119 5.511311 6.980778 11.047453 2.769218 37 H 3.259914 6.392851 7.979881 10.142289 3.499807 38 H 3.770634 1.950293 4.081798 9.653533 1.941776 39 H 5.273532 3.574499 4.984755 11.504363 2.711061 40 H 7.560412 6.030736 5.727827 15.020427 4.719814 41 H 7.576272 5.313154 5.863302 13.978913 4.712511 42 H 6.363934 3.225817 2.147385 12.788580 4.007207 43 H 3.351265 7.356621 8.685062 7.736105 5.834641 44 H 7.100953 2.100451 2.148387 11.829723 4.965672 45 H 4.100870 8.318265 9.928618 5.628260 7.126454 46 H 2.444736 5.689983 7.832350 5.650219 4.780715 47 H 5.840294 9.688323 11.446278 3.484483 8.901474 48 H 4.840817 7.570430 9.703693 3.489457 7.181972 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844195 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422629 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814057 20 C 4.733286 4.804582 2.435015 4.684619 6.165403 21 C 4.900753 2.535537 3.615887 6.121874 5.427473 22 C 3.916006 4.576073 6.192789 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939408 5.530797 7.036632 5.330403 3.584172 25 C 5.646418 3.479898 4.221150 6.572849 6.157396 26 C 6.166611 6.682085 8.333410 6.593453 4.727562 27 C 5.211157 5.747906 7.034563 5.380231 4.114443 28 C 7.354624 7.797365 9.430514 7.667566 5.972632 29 C 6.571054 7.010614 8.300529 6.648672 5.498390 30 C 7.532646 7.944722 9.420312 7.695673 6.299093 31 C 8.911414 9.267256 10.721584 9.006367 7.714853 32 H 1.093124 2.826294 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141511 2.579864 34 H 2.758330 1.088596 2.834567 4.233021 3.100831 35 H 2.162071 4.168416 3.552922 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716922 38 H 3.223482 2.416014 2.742488 3.769922 3.755743 39 H 3.750590 3.880420 2.126387 3.626152 4.949018 40 H 5.142542 5.073632 3.421957 5.642332 6.450195 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086870 2.874596 3.923961 6.397645 5.602762 43 H 4.950645 5.457038 7.195037 5.791824 3.496425 44 H 6.496963 4.463365 5.019268 7.290404 7.000795 45 H 6.353413 6.877739 8.607181 6.892715 4.857001 46 H 4.553375 5.128165 6.179813 4.627209 3.701626 47 H 8.295340 8.709871 10.418293 8.638873 6.870420 48 H 7.031985 7.427493 8.542423 6.982324 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729282 4.310781 6.798878 4.487920 4.987957 22 C 6.646712 7.297453 1.365057 7.992978 8.555849 23 C 2.360680 2.383025 8.638074 1.384177 1.383112 24 C 7.898369 7.798464 1.474481 9.249586 9.165302 25 C 4.861949 4.345263 7.250925 5.529774 5.066679 26 C 9.112483 9.156478 2.509590 10.475903 10.518598 27 C 8.083733 7.567623 2.480818 9.389357 8.941242 28 C 10.302027 10.145716 3.778048 11.659430 11.522387 29 C 9.400984 8.732637 3.759061 10.690197 10.097029 30 C 10.435956 9.960614 4.269542 11.761415 11.335889 31 C 11.783966 11.180478 5.703928 13.095585 12.546953 32 H 2.732622 3.834486 4.309851 3.952150 4.793979 33 H 4.128557 4.489985 3.600781 5.458343 5.742156 34 H 2.888382 4.132013 4.740905 4.163710 5.122269 35 H 4.573335 3.848952 4.086573 5.597078 5.005699 36 H 3.398188 2.998777 5.344249 4.179507 3.846817 37 H 4.559789 4.625168 4.298079 5.519352 5.571652 38 H 4.022772 2.918537 4.926468 5.081357 4.236782 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660706 4.801593 7.060750 4.346247 5.358904 43 H 7.565814 8.337009 2.207954 8.900177 9.581541 44 H 5.748219 4.895789 7.966436 6.310731 5.522879 45 H 9.241561 9.551481 2.739009 10.604806 10.885629 46 H 7.313456 6.601680 2.664370 8.576640 7.966107 47 H 11.237181 11.178206 4.653450 12.602203 12.552807 48 H 9.734371 8.808975 4.626269 10.970969 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868506 0.000000 23 C 5.043284 8.835301 0.000000 24 C 7.775681 2.538228 9.791867 0.000000 25 C 2.087989 7.680940 5.595088 7.925382 0.000000 26 C 8.844689 3.029943 11.092069 1.398755 9.069865 27 C 7.889279 3.766729 9.742781 1.398227 7.678747 28 C 9.864775 4.410949 12.192863 2.419302 9.875377 29 C 9.015289 4.948617 10.974844 2.418631 8.610444 30 C 9.945698 5.212615 12.144153 2.795255 9.669870 31 C 11.167843 6.623557 13.418103 4.229659 10.739286 32 H 4.940902 4.218813 4.815520 5.690457 6.035506 33 H 3.203854 3.832674 6.120534 4.605634 3.871771 34 H 2.648082 4.578741 5.108107 5.994948 4.136968 35 H 6.393200 4.854218 5.749660 4.886783 6.519108 36 H 6.153575 5.777889 4.341755 6.391554 6.577654 37 H 7.003239 4.628219 5.943318 5.360815 7.591876 38 H 3.702621 5.675475 5.133696 5.598714 3.171078 39 H 4.708098 7.286802 3.369637 7.427931 4.306944 40 H 4.986874 8.486826 2.159289 9.959136 6.266771 41 H 5.781217 9.433179 2.138943 9.846514 5.544529 42 H 1.080659 6.923265 5.139227 8.155134 3.146952 43 H 7.607710 1.079181 9.805858 2.942460 8.489484 44 H 3.132014 8.509067 6.182849 8.500624 1.080530 45 H 9.029438 2.734903 11.337359 2.159061 9.482276 46 H 7.255474 4.024913 8.833435 2.140989 6.933514 47 H 10.735274 5.073701 13.185210 3.402323 10.807124 48 H 9.313799 5.888654 11.124709 3.401640 8.674877 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133864 8.073760 7.511002 8.384840 33 H 5.709566 4.866150 6.793956 6.099981 6.965719 34 H 7.037257 6.422674 8.245251 7.725908 8.553202 35 H 6.208887 4.685948 7.148649 5.868581 7.006716 36 H 7.673298 6.362441 8.730107 7.598705 8.701642 37 H 6.500647 5.568149 7.600448 6.816530 7.742314 38 H 6.934357 5.214815 7.774862 6.282941 7.495165 39 H 8.815326 7.018250 9.696778 8.090653 9.378230 40 H 11.126211 10.208083 12.358852 11.536328 12.551058 41 H 11.224210 9.494970 12.156473 10.573946 11.864471 42 H 9.154316 8.433627 10.255842 9.616252 10.469788 43 H 2.921020 4.307786 4.254800 5.307928 5.290335 44 H 9.644617 8.103618 10.338552 8.912583 10.006142 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282759 3.277209 0.000000 34 H 9.915865 2.613035 1.778631 0.000000 35 H 8.253168 3.057151 4.231625 4.726588 0.000000 36 H 9.984716 2.502766 4.713980 4.540446 1.774279 37 H 9.057407 2.480725 4.851981 4.875151 1.772862 38 H 8.660193 4.038192 2.586017 3.467529 3.459956 39 H 10.528899 4.291892 4.529121 4.591823 3.529976 40 H 13.912169 4.480257 6.133128 4.639569 6.470636 41 H 13.013088 5.771304 6.598840 6.124999 5.566009 42 H 11.739092 4.899307 3.588785 2.548362 6.825069 43 H 6.630674 5.153876 4.677174 5.364101 5.908642 44 H 10.977128 6.968150 4.766737 5.188992 7.119655 45 H 4.581281 6.841835 5.931413 7.069488 6.667535 46 H 4.598915 5.560677 4.360252 5.905435 3.838046 47 H 2.670947 8.953424 7.691452 9.091722 8.164391 48 H 2.672875 8.037522 6.577203 8.241481 6.090478 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804892 0.000000 39 H 3.128706 4.680004 2.435976 0.000000 40 H 4.990794 6.172177 6.056495 4.945695 0.000000 41 H 4.505566 6.271613 4.790549 2.501493 4.290932 42 H 6.420778 7.176767 4.530109 5.371916 4.624037 43 H 6.813186 5.588179 6.670870 8.347799 9.325441 44 H 7.261055 8.340702 3.696197 4.694896 7.081780 45 H 7.979237 6.701758 7.471926 9.321983 11.165785 46 H 5.535870 4.965217 4.288140 5.996066 9.448528 47 H 9.713309 8.508995 8.810386 10.755602 13.263514 48 H 7.846755 7.236257 6.354754 8.060404 11.875644 41 42 43 44 45 41 H 0.000000 42 H 6.240394 0.000000 43 H 10.477867 7.589915 0.000000 44 H 5.812867 4.161989 9.319754 0.000000 45 H 11.661204 9.215364 2.264151 10.139414 0.000000 46 H 8.474611 7.866851 4.773341 7.333107 4.286455 47 H 13.207974 11.078398 4.708015 11.277636 2.455118 48 H 10.516633 10.006989 6.327846 8.855485 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991227151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2981. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000000855 -0.000000706 2 9 0.000000129 -0.000000852 -0.000000217 3 9 -0.000000063 0.000000212 -0.000000078 4 8 -0.000000078 0.000000515 0.000000245 5 7 -0.000000098 -0.000000237 0.000000802 6 7 -0.000000030 -0.000000121 -0.000000375 7 7 -0.000000407 -0.000000052 0.000001315 8 7 -0.000000059 -0.000000227 0.000001810 9 7 -0.000000222 0.000001020 0.000000105 10 6 -0.000000042 -0.000000020 0.000000056 11 6 0.000000113 -0.000000131 -0.000000598 12 6 -0.000000016 -0.000000381 0.000000377 13 6 -0.000000078 0.000000006 -0.000000004 14 6 0.000000055 0.000000330 -0.000000906 15 6 0.000000099 -0.000000392 -0.000000587 16 6 0.000000187 -0.000000345 -0.000000230 17 6 -0.000000014 0.000000526 0.000000183 18 6 0.000000163 -0.000000291 -0.000000427 19 6 -0.000000003 -0.000000337 -0.000000178 20 6 -0.000000051 0.000000591 0.000000043 21 6 0.000000091 -0.000000928 0.000001250 22 6 0.000000169 -0.000000792 -0.000000587 23 6 0.000000009 0.000000129 0.000000003 24 6 0.000000077 -0.000000038 -0.000000364 25 6 -0.000000057 -0.000000095 0.000001339 26 6 0.000000048 -0.000000278 -0.000000506 27 6 -0.000000063 0.000000529 -0.000000104 28 6 -0.000000005 -0.000000007 -0.000000365 29 6 -0.000000112 0.000000785 -0.000000044 30 6 -0.000000087 0.000000511 -0.000000086 31 6 0.000000149 0.000000866 -0.000000157 32 1 0.000000144 -0.000000485 -0.000000670 33 1 -0.000000022 -0.000000465 0.000000452 34 1 0.000000066 -0.000000835 0.000000265 35 1 0.000000014 0.000000646 -0.000000766 36 1 0.000000063 0.000000439 -0.000000939 37 1 0.000000144 0.000000206 -0.000001322 38 1 -0.000000104 0.000000440 0.000000532 39 1 -0.000000137 0.000000852 0.000000182 40 1 0.000000108 -0.000000671 -0.000000235 41 1 -0.000000131 0.000000962 0.000000137 42 1 -0.000000029 -0.000001034 0.000001131 43 1 0.000000209 -0.000001069 -0.000000641 44 1 -0.000000302 0.000000372 0.000001886 45 1 0.000000140 -0.000000701 -0.000000573 46 1 -0.000000092 0.000000692 -0.000000117 47 1 0.000000086 -0.000000186 -0.000000409 48 1 -0.000000128 0.000001196 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000528 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 0.000000066 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 119 214 DE= 2.27D-12 DEPred=-5.20D-12 R=-4.37D-01 Trust test=-4.37D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00327 0.00383 0.00527 0.00687 Eigenvalues --- 0.01024 0.01218 0.01268 0.01589 0.01843 Eigenvalues --- 0.01899 0.02007 0.02050 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02209 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02388 0.02530 0.02543 Eigenvalues --- 0.02932 0.02980 0.03432 0.03987 0.04975 Eigenvalues --- 0.05224 0.05373 0.05496 0.05615 0.05691 Eigenvalues --- 0.05866 0.06217 0.06605 0.06826 0.07854 Eigenvalues --- 0.08531 0.08775 0.09463 0.09628 0.12753 Eigenvalues --- 0.14252 0.15494 0.15972 0.15989 0.16003 Eigenvalues --- 0.16004 0.16016 0.16028 0.16031 0.16041 Eigenvalues --- 0.16113 0.16242 0.16280 0.17070 0.17791 Eigenvalues --- 0.18372 0.20144 0.21973 0.22116 0.22274 Eigenvalues --- 0.22955 0.23183 0.23511 0.24192 0.24254 Eigenvalues --- 0.24598 0.24915 0.24984 0.25172 0.25508 Eigenvalues --- 0.25759 0.26053 0.26523 0.27456 0.28096 Eigenvalues --- 0.29032 0.29440 0.29848 0.31188 0.32381 Eigenvalues --- 0.32975 0.33093 0.34521 0.34652 0.34725 Eigenvalues --- 0.34798 0.34980 0.35132 0.35290 0.35493 Eigenvalues --- 0.35549 0.35603 0.35642 0.35683 0.35735 Eigenvalues --- 0.35902 0.35948 0.36115 0.36160 0.36759 Eigenvalues --- 0.38392 0.41422 0.43004 0.43027 0.43195 Eigenvalues --- 0.43701 0.44733 0.45908 0.46547 0.46975 Eigenvalues --- 0.47388 0.47701 0.48007 0.48180 0.49424 Eigenvalues --- 0.49762 0.50120 0.51630 0.52483 0.53049 Eigenvalues --- 0.54323 0.55486 0.56803 0.59925 0.64046 Eigenvalues --- 0.66502 0.72180 1.31422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.04050848D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42701232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87617 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 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-0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.227085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739649 -1.759716 2.566667 2 9 0 -3.543442 -1.055028 1.754644 3 9 0 -7.013413 -1.082253 -1.381401 4 8 0 -0.862333 0.244476 -1.287217 5 7 0 -2.099026 2.037826 0.691480 6 7 0 1.536902 -1.035423 0.247046 7 7 0 -1.809565 2.731357 -0.433531 8 7 0 -3.459820 3.749835 0.708008 9 7 0 8.612174 1.017434 -1.643648 10 6 0 -1.548994 -0.227382 -0.153790 11 6 0 -0.892898 -1.582432 0.254259 12 6 0 -1.400887 0.801080 0.990613 13 6 0 -3.031322 -0.457734 -0.478494 14 6 0 -0.803446 -2.536944 -0.940225 15 6 0 0.470509 -1.411109 0.874462 16 6 0 -3.957856 -0.859293 0.478594 17 6 0 -3.517299 -0.278525 -1.772415 18 6 0 2.641095 -0.991997 1.073310 19 6 0 -5.295857 -1.076210 0.211073 20 6 0 -4.853225 -0.484078 -2.093818 21 6 0 -3.086793 2.660122 1.352043 22 6 0 2.395857 -1.350522 2.367412 23 6 0 -5.720545 -0.879302 -1.091544 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652981 3.745241 -0.378282 26 6 0 5.119434 -0.637639 1.247371 27 6 0 3.985958 -0.089376 -0.805806 28 6 0 6.322550 -0.229862 0.699576 29 6 0 5.185192 0.320031 -1.363223 30 6 0 6.361200 0.252941 -0.611900 31 6 0 7.606801 0.676020 -1.183739 32 1 0 -1.543581 -2.021510 1.015010 33 1 0 -0.341151 1.025297 1.121040 34 1 0 -1.805793 0.414215 1.924117 35 1 0 -0.140022 -2.123278 -1.698997 36 1 0 -1.788607 -2.697631 -1.382210 37 1 0 -0.408840 -3.503378 -0.619136 38 1 0 -1.035546 1.201911 -1.363744 39 1 0 -2.814133 0.022695 -2.538479 40 1 0 -5.978575 -1.386726 0.991356 41 1 0 -5.223758 -0.343238 -3.101747 42 1 0 -3.491545 2.291211 2.283657 43 1 0 3.081589 -1.391214 3.199727 44 1 0 -2.680979 4.504526 -1.146557 45 1 0 5.108593 -1.019368 2.261949 46 1 0 3.068363 -0.041319 -1.378734 47 1 0 7.236034 -0.286073 1.280174 48 1 0 5.216746 0.693667 -2.380227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415975 0.000000 3 F 8.726751 4.677203 0.000000 4 O 4.629855 4.257931 6.293240 0.000000 5 N 5.098601 3.575249 6.179234 2.942916 0.000000 6 N 2.557510 5.299352 8.704132 3.122248 4.781460 7 N 5.972388 4.704377 6.520899 2.794746 1.352932 8 N 7.172538 4.918247 6.351592 4.797437 2.187009 9 N 9.349651 12.790719 15.768210 9.512664 11.010170 10 C 3.871281 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091067 6.355019 2.390538 3.840856 12 C 3.691005 2.935885 6.377604 2.405900 1.451351 13 C 5.018803 2.367685 4.130656 2.419018 2.909611 14 C 3.909414 4.118977 6.393314 2.803599 5.026879 15 C 1.748577 4.124720 7.823437 3.031549 4.304782 16 C 5.218943 1.355860 3.584094 3.730771 3.448748 17 C 6.256450 3.611618 3.608557 2.749144 3.667119 18 C 2.536731 6.222273 9.962092 4.401699 5.638650 19 C 6.514855 2.335384 2.342224 4.862636 4.488623 20 C 7.391049 4.105140 2.351971 4.136256 4.658701 21 C 5.970924 3.764699 6.074161 4.212987 1.341372 22 C 1.717605 5.978133 10.132124 5.149382 5.873128 23 C 7.476078 3.587680 1.340416 4.990330 4.980382 24 C 3.983939 7.597601 11.121874 5.186150 6.576429 25 C 7.105435 5.327746 6.582121 4.035832 2.089622 26 C 4.709789 8.687748 12.422323 6.556203 7.718374 27 C 4.970124 8.011258 11.059082 4.883558 6.617695 28 C 6.082373 9.956499 13.524236 7.469598 8.721550 29 C 6.287466 9.370215 12.278954 6.048474 7.760958 30 C 6.764311 10.267095 13.463104 7.255037 8.744144 31 C 8.194885 11.660126 14.726890 8.480753 9.978680 32 H 2.772962 2.341066 6.045168 3.301370 4.109915 33 H 3.318774 3.870901 7.431223 2.584765 2.073612 34 H 3.408537 2.281846 6.347060 3.351357 2.059488 35 H 4.370571 4.965084 6.959031 2.509494 5.183326 36 H 4.781777 3.951892 5.468826 3.085936 5.178910 37 H 3.809032 4.631952 7.075542 3.833850 5.939646 38 H 5.231699 4.594307 6.399423 0.975981 2.460425 39 H 6.470616 4.486010 4.493740 2.329027 3.873598 40 H 6.910519 2.573423 2.606447 5.833408 5.183472 41 H 8.348625 5.187932 2.590097 4.760247 5.460951 42 H 5.864564 3.388195 6.100530 4.883956 2.130338 43 H 2.453822 6.789132 11.090143 6.193761 6.699880 44 H 8.045462 6.330044 7.073700 4.634144 3.130760 45 H 4.441693 8.666968 12.657843 7.060158 7.985148 46 H 4.893055 7.386584 10.135372 3.942134 5.942267 47 H 6.784520 10.817279 14.517735 8.512140 9.637968 48 H 7.108815 9.843576 12.398724 6.192870 8.047526 6 7 8 9 10 6 N 0.000000 7 N 5.084354 0.000000 8 N 6.933860 2.250278 0.000000 9 N 7.605815 10.630831 12.598783 0.000000 10 C 3.215020 2.983335 4.495798 10.344978 0.000000 11 C 2.490622 4.463419 5.935322 10.035325 1.559848 12 C 3.543479 2.433347 3.607524 10.356039 1.545744 13 C 4.661416 3.415409 4.392611 11.794266 1.534859 14 C 3.023475 5.387394 7.021152 10.088721 2.551156 15 C 1.293053 4.906079 6.489263 8.861456 2.556737 16 C 5.502454 4.282510 4.641630 12.885327 2.569404 17 C 5.495094 3.710574 4.731119 12.199189 2.548880 18 C 1.379797 5.995191 7.735605 6.861011 4.432522 19 C 6.832975 5.202626 5.187359 14.186496 3.859096 20 C 6.827689 4.728577 5.264772 13.556333 3.840253 21 C 6.021347 2.196511 1.319623 12.187634 3.601393 22 C 2.309339 6.495583 7.940794 7.767781 4.814536 23 C 7.381513 5.363358 5.456938 14.468215 4.325069 24 C 2.456619 6.692325 8.566922 5.386746 5.534374 25 C 6.387558 1.319986 1.353158 11.659580 4.129275 26 C 3.740778 7.885848 9.651137 4.826644 6.826382 27 C 2.828671 6.456254 8.512977 4.829998 5.574932 28 C 4.874028 8.728347 10.560910 3.505542 7.917667 29 C 4.211917 7.456906 9.528368 3.508449 6.863792 30 C 5.066707 8.540244 10.508228 2.591494 7.937994 31 C 6.466828 9.667222 11.640325 1.157089 9.257727 32 H 3.324381 4.975819 6.088895 10.928999 2.141266 33 H 2.921902 2.735613 4.161707 9.370463 2.157146 34 H 4.010939 3.305702 3.916769 11.028457 2.189815 35 H 2.789729 5.287369 7.162974 9.298821 2.822639 36 H 4.059115 5.511293 6.980816 11.047457 2.769217 37 H 3.259905 6.392840 7.979905 10.142291 3.499807 38 H 3.770649 1.950284 4.081811 9.653542 1.941776 39 H 5.273544 3.574466 4.984793 11.504378 2.711062 40 H 7.560410 6.030718 5.727886 15.020426 4.719813 41 H 7.576282 5.313118 5.863357 13.978930 4.712511 42 H 6.363927 3.225818 2.147384 12.788520 4.007239 43 H 3.351265 7.356599 8.684992 7.736100 5.834628 44 H 7.100964 2.100452 2.148386 11.829718 4.965675 45 H 4.100862 8.318321 9.928632 5.628262 7.126464 46 H 2.444745 5.689931 7.832273 5.650220 4.780700 47 H 5.840290 9.688371 11.446276 3.484484 8.901484 48 H 4.840823 7.570393 9.703616 3.489456 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899896 3.873272 2.486675 0.000000 16 C 3.157090 3.091454 1.391305 3.844199 4.480137 17 C 3.563012 3.644046 1.393744 3.627395 4.918467 18 C 3.675400 4.422622 5.905069 4.278556 2.219603 19 C 4.432175 4.393482 2.446658 4.862200 5.814054 20 C 4.733290 4.804579 2.435015 4.684629 6.165405 21 C 4.900772 2.535537 3.615932 6.121900 5.427467 22 C 3.916007 4.576050 6.192780 4.752220 2.437116 23 C 5.060805 5.081191 2.790246 5.191198 6.517450 24 C 4.939407 5.530792 7.036633 5.330402 3.584172 25 C 5.646423 3.479899 4.221159 6.572854 6.157394 26 C 6.166608 6.682098 8.333415 6.593439 4.727560 27 C 5.211160 5.747881 7.034560 5.380246 4.114445 28 C 7.354621 7.797373 9.430520 7.667555 5.972631 29 C 6.571057 7.010592 8.300528 6.648685 5.498392 30 C 7.532647 7.944716 9.420315 7.695674 6.299093 31 C 8.911416 9.267249 10.721587 9.006369 7.714854 32 H 1.093124 2.826300 2.624752 2.153233 2.109242 33 H 2.802852 1.091021 3.463367 4.141508 2.579858 34 H 2.758333 1.088596 2.834564 4.233024 3.100828 35 H 2.162070 4.168411 3.552926 1.089488 2.739093 36 H 2.173475 4.245185 2.716281 1.091656 3.442574 37 H 2.164986 4.701468 4.021584 1.092158 2.716925 38 H 3.223483 2.416016 2.742483 3.769916 3.755748 39 H 3.750594 3.880416 2.126387 3.626159 4.949024 40 H 5.142541 5.073630 3.421956 5.642337 6.450190 41 H 5.617358 5.715873 3.420722 5.387363 7.026753 42 H 5.086898 2.874597 3.924026 6.397685 5.602756 43 H 4.950646 5.457008 7.195024 5.791839 3.496426 44 H 6.496967 4.463367 5.019271 7.290405 7.000796 45 H 6.353405 6.877766 8.607187 6.892688 4.856995 46 H 4.553381 5.128122 6.179805 4.627238 3.701630 47 H 8.295335 8.709889 10.418300 8.638855 6.870418 48 H 7.031991 7.427461 8.542420 6.982346 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627024 6.821511 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749504 1.389334 8.151902 2.420551 0.000000 21 C 3.729335 4.310826 6.798850 4.487979 4.988009 22 C 6.646699 7.297449 1.365057 7.992966 8.555845 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798470 1.474481 9.249584 9.165308 25 C 4.861961 4.345267 7.250916 5.529785 5.066683 26 C 9.112483 9.156486 2.509588 10.475903 10.518605 27 C 8.083726 7.567627 2.480818 9.389354 8.941248 28 C 10.302027 10.145726 3.778048 11.659431 11.522397 29 C 9.400979 8.732643 3.759061 10.690196 10.097038 30 C 10.435955 9.960623 4.269542 11.761416 11.335899 31 C 11.783965 11.180488 5.703928 13.095587 12.546965 32 H 2.732620 3.834488 4.309850 3.952149 4.793980 33 H 4.128555 4.489984 3.600769 5.458341 5.742154 34 H 2.888379 4.132008 4.740898 4.163704 5.122262 35 H 4.573338 3.848961 4.086575 5.597084 5.005711 36 H 3.398194 2.998785 5.344251 4.179517 3.846828 37 H 4.559793 4.625175 4.298082 5.519359 5.571662 38 H 4.022768 2.918528 4.926474 5.081352 4.236772 39 H 3.344956 1.082604 6.620735 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927927 3.393703 1.083075 42 H 3.660788 4.801659 7.060713 4.346340 5.358982 43 H 7.565797 8.337002 2.207954 8.900162 9.581534 44 H 5.748224 4.895785 7.966433 6.310734 5.522873 45 H 9.241562 9.551490 2.739007 10.604806 10.885635 46 H 7.313446 6.601681 2.664370 8.576634 7.966111 47 H 11.237183 11.178217 4.653449 12.602206 12.552817 48 H 9.734365 8.808981 4.626269 10.970967 10.142654 21 22 23 24 25 21 C 0.000000 22 C 6.868456 0.000000 23 C 5.043341 8.835294 0.000000 24 C 7.775651 2.538227 9.791870 0.000000 25 C 2.087990 7.680912 5.595095 7.925376 0.000000 26 C 8.844679 3.029945 11.092073 1.398755 9.069886 27 C 7.889224 3.766725 9.742783 1.398227 7.678709 28 C 9.864758 4.410949 12.192868 2.419302 9.875393 29 C 9.015233 4.948613 10.974849 2.418631 8.610408 30 C 9.945661 5.212613 12.144159 2.795255 9.669861 31 C 11.167803 6.623555 13.418110 4.229660 10.739274 32 H 4.940928 4.218814 4.815520 5.690456 6.035516 33 H 3.203836 3.832645 6.120532 4.605627 3.871773 34 H 2.648079 4.578720 5.108100 5.994944 4.136967 35 H 6.393217 4.854227 5.749670 4.886782 6.519108 36 H 6.153612 5.777898 4.341768 6.391553 6.577660 37 H 7.003264 4.628238 5.943329 5.360813 7.591881 38 H 3.702633 5.675470 5.133689 5.598724 3.171082 39 H 4.708133 7.286802 3.369637 7.427940 4.306944 40 H 4.986931 8.486811 2.159289 9.959131 6.266783 41 H 5.781265 9.433178 2.138943 9.846523 5.544530 42 H 1.080659 6.923203 5.139317 8.155093 3.146953 43 H 7.607641 1.079181 9.805847 2.942458 8.489441 44 H 3.132015 8.509044 6.182847 8.500625 1.080530 45 H 9.029448 2.734908 11.337361 2.159060 9.482317 46 H 7.255402 4.024908 8.833436 2.140990 6.933449 47 H 10.735269 5.073702 13.185216 3.402322 10.807155 48 H 9.313729 5.888650 11.124714 3.401640 8.674820 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720104 2.452917 2.454208 1.434405 32 H 6.809175 6.133866 8.073756 7.511005 8.384839 33 H 5.709580 4.866118 6.793965 6.099953 6.965710 34 H 7.037269 6.422652 8.245259 7.725888 8.553196 35 H 6.208872 4.685964 7.148638 5.868595 7.006718 36 H 7.673285 6.362455 8.730097 7.598718 8.701644 37 H 6.500625 5.568169 7.600430 6.816547 7.742314 38 H 6.934381 5.214807 7.774885 6.282936 7.495176 39 H 8.815338 7.018258 9.696791 8.090663 9.378244 40 H 11.126208 10.208077 12.358850 11.536323 12.551056 41 H 11.224220 9.494980 12.156485 10.573959 11.864485 42 H 9.154290 8.433566 10.255808 9.616187 10.469737 43 H 2.921024 4.307779 4.254800 5.307920 5.290330 44 H 9.644647 8.103586 10.338577 8.912553 10.006141 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153093 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282750 3.277212 0.000000 34 H 9.915858 2.613043 1.778631 0.000000 35 H 8.253171 3.057150 4.231618 4.726587 0.000000 36 H 9.984719 2.502767 4.713977 4.540450 1.774279 37 H 9.057409 2.480726 4.851978 4.875156 1.772862 38 H 8.660203 4.038194 2.586025 3.467531 3.459948 39 H 10.528914 4.291895 4.529120 4.591818 3.529986 40 H 13.912168 4.480255 6.133126 4.639563 6.470642 41 H 13.013104 5.771306 6.598838 6.124991 5.566023 42 H 11.739036 4.899346 3.588761 2.548361 6.825098 43 H 6.630670 5.153879 4.677137 5.364071 5.908655 44 H 10.977125 6.968156 4.766743 5.188991 7.119652 45 H 4.581283 6.841825 5.931444 7.069514 6.667509 46 H 4.598916 5.560683 4.360197 5.905398 3.838080 47 H 2.670947 8.953418 7.691472 9.091738 8.164373 48 H 2.672875 8.037527 6.577162 8.241452 6.090502 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971633 4.804888 0.000000 39 H 3.128712 4.680011 2.435965 0.000000 40 H 4.990804 6.172183 6.056491 4.945695 0.000000 41 H 4.505578 6.271625 4.790538 2.501493 4.290933 42 H 6.420836 7.176806 4.530126 5.371968 4.624131 43 H 6.813199 5.588206 6.670859 8.347795 9.325422 44 H 7.261056 8.340703 3.696200 4.694889 7.081784 45 H 7.979212 6.701718 7.471958 9.321994 11.165781 46 H 5.535897 4.965258 4.288112 5.996070 9.448520 47 H 9.713292 8.508968 8.810416 10.755617 13.263512 48 H 7.846777 7.236287 6.354739 8.060413 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240469 0.000000 43 H 10.477863 7.589831 0.000000 44 H 5.812857 4.161989 9.319718 0.000000 45 H 11.661211 9.215356 2.264165 10.139465 0.000000 46 H 8.474620 7.866778 4.773332 7.333045 4.286454 47 H 13.207986 11.078372 4.708018 11.277678 2.455119 48 H 10.516648 10.006913 6.327836 8.855431 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991723974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2662 662. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3495 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000341 -0.000001230 -0.000000564 2 9 0.000000080 -0.000000877 -0.000000300 3 9 0.000000187 0.000000191 -0.000000020 4 8 -0.000000121 0.000000404 0.000000056 5 7 0.000000325 -0.000000520 0.000000852 6 7 0.000000303 0.000000080 -0.000000832 7 7 -0.000000177 -0.000000137 0.000000925 8 7 -0.000001094 -0.000000630 0.000001254 9 7 0.000000228 0.000001095 -0.000000118 10 6 0.000000032 0.000000126 -0.000000213 11 6 -0.000000003 -0.000000348 -0.000000278 12 6 -0.000000183 -0.000000445 0.000000634 13 6 0.000000190 0.000000103 -0.000000001 14 6 0.000000149 0.000000319 -0.000000878 15 6 -0.000000021 -0.000000141 -0.000000346 16 6 -0.000000304 -0.000000439 0.000000057 17 6 -0.000000123 0.000000458 -0.000000004 18 6 -0.000000037 -0.000000374 -0.000000608 19 6 0.000000513 -0.000000342 0.000000183 20 6 0.000000005 0.000000609 0.000000105 21 6 0.000000004 -0.000000342 0.000001411 22 6 0.000000083 -0.000000743 -0.000000552 23 6 -0.000000351 0.000000207 -0.000000385 24 6 -0.000000091 0.000000047 -0.000000369 25 6 0.000000286 0.000000393 0.000002215 26 6 0.000000077 -0.000000326 -0.000000121 27 6 0.000000029 0.000000400 -0.000000309 28 6 0.000000370 -0.000000061 -0.000000038 29 6 -0.000000250 0.000000852 -0.000000322 30 6 -0.000000017 0.000000552 -0.000000281 31 6 -0.000000606 0.000000706 0.000000215 32 1 0.000000119 -0.000000366 -0.000000809 33 1 -0.000000009 -0.000000483 0.000000433 34 1 0.000000178 -0.000000794 0.000000248 35 1 0.000000024 0.000000620 -0.000000838 36 1 0.000000102 0.000000491 -0.000000880 37 1 0.000000081 0.000000293 -0.000001255 38 1 -0.000000215 0.000000426 0.000000603 39 1 -0.000000130 0.000000842 0.000000144 40 1 0.000000018 -0.000000675 -0.000000256 41 1 -0.000000144 0.000000951 0.000000106 42 1 0.000000118 -0.000001085 0.000000996 43 1 0.000000152 -0.000001174 -0.000000612 44 1 -0.000000214 0.000000212 0.000001885 45 1 0.000000187 -0.000000521 -0.000000743 46 1 0.000000025 0.000000710 -0.000000059 47 1 0.000000050 -0.000000181 -0.000000412 48 1 -0.000000167 0.000001149 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000109 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 119 215 DE= 4.18D-11 DEPred=-5.23D-11 R=-8.00D-01 Trust test=-8.00D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00313 0.00327 0.00381 0.00527 0.00690 Eigenvalues --- 0.01030 0.01221 0.01269 0.01589 0.01843 Eigenvalues --- 0.01899 0.02009 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02209 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02269 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02388 0.02530 0.02543 Eigenvalues --- 0.02942 0.02980 0.03434 0.03988 0.04979 Eigenvalues --- 0.05235 0.05373 0.05496 0.05615 0.05691 Eigenvalues --- 0.05866 0.06217 0.06632 0.06834 0.07866 Eigenvalues --- 0.08533 0.08797 0.09464 0.09721 0.12757 Eigenvalues --- 0.14254 0.15494 0.15976 0.15989 0.16003 Eigenvalues --- 0.16004 0.16017 0.16028 0.16031 0.16041 Eigenvalues --- 0.16114 0.16242 0.16315 0.17094 0.17815 Eigenvalues --- 0.18392 0.20149 0.21972 0.22113 0.22273 Eigenvalues --- 0.22957 0.23185 0.23516 0.24195 0.24260 Eigenvalues --- 0.24605 0.24915 0.24984 0.25179 0.25511 Eigenvalues --- 0.25760 0.26053 0.26537 0.27471 0.28111 Eigenvalues --- 0.29034 0.29441 0.29850 0.31208 0.32386 Eigenvalues --- 0.32970 0.33104 0.34521 0.34652 0.34725 Eigenvalues --- 0.34798 0.34980 0.35132 0.35289 0.35493 Eigenvalues --- 0.35549 0.35603 0.35643 0.35685 0.35735 Eigenvalues --- 0.35902 0.35948 0.36116 0.36162 0.36764 Eigenvalues --- 0.38398 0.41439 0.43010 0.43046 0.43206 Eigenvalues --- 0.43701 0.44733 0.45908 0.46547 0.46975 Eigenvalues --- 0.47388 0.47718 0.48007 0.48181 0.49456 Eigenvalues --- 0.49763 0.50123 0.51639 0.52483 0.53065 Eigenvalues --- 0.54348 0.55558 0.56811 0.59929 0.64053 Eigenvalues --- 0.66503 0.72362 1.31489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.39897713D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12704809D-03 Quartic linear search produced a step of -0.74109. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 -0.00000 0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 -0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 0.00000 -0.00000 1.94796 A22 1.89310 0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87617 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 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A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 -0.00000 0.00000 2.09107 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 A85 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D2 3.12450 -0.00000 -0.00001 -0.00000 -0.00001 3.12449 D3 -0.00479 -0.00000 -0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 0.00001 0.00000 0.00001 3.13124 D5 -2.79978 -0.00000 0.00001 -0.00000 0.00001 -2.79978 D6 -0.71854 0.00000 0.00001 -0.00000 0.00001 -0.71853 D7 1.40386 0.00000 0.00001 -0.00000 0.00001 1.40387 D8 3.11046 0.00000 -0.00002 -0.00000 -0.00002 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 -0.00002 -0.00000 -0.00002 -0.99011 D11 1.09653 -0.00000 -0.00002 -0.00000 -0.00002 1.09651 D12 -3.12423 -0.00000 -0.00002 -0.00000 -0.00002 -3.12426 D13 2.11079 -0.00000 -0.00004 -0.00001 -0.00005 2.11074 D14 -2.08578 -0.00000 -0.00004 -0.00001 -0.00005 -2.08583 D15 -0.02336 -0.00000 -0.00004 -0.00001 -0.00005 -0.02341 D16 -0.00630 0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D17 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D18 -3.11068 0.00000 0.00002 0.00000 0.00002 -3.11066 D19 0.03580 0.00000 0.00002 0.00000 0.00002 0.03583 D20 -0.00603 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00001 0.00000 0.00001 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 0.00000 -0.00000 -3.13345 D24 0.00340 -0.00000 -0.00000 -0.00000 -0.00001 0.00339 D25 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 -0.00000 0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 -0.00000 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0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00001 -3.03278 D47 1.14869 -0.00000 0.00000 0.00000 0.00001 1.14870 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00001 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 0.00000 0.00000 -0.00000 0.00000 -0.97506 D53 2.17368 0.00000 0.00000 0.00000 0.00001 2.17369 D54 1.12245 0.00000 0.00000 -0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 0.00000 -3.07043 D57 -1.07159 -0.00000 -0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 -0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 -0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 -0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 -0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 -0.00000 -0.00000 -0.00000 -1.02952 D63 1.94781 0.00000 0.00002 0.00001 0.00003 1.94783 D64 -1.22015 -0.00000 0.00001 0.00001 0.00002 -1.22013 D65 -2.15828 0.00000 0.00002 0.00001 0.00003 -2.15826 D66 0.95694 -0.00000 0.00001 0.00001 0.00002 0.95696 D67 -0.09075 0.00000 0.00002 0.00001 0.00003 -0.09072 D68 3.02448 -0.00000 0.00001 0.00001 0.00002 3.02450 D69 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 -0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 -0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00259 D86 -3.13287 -0.00000 -0.00001 -0.00000 -0.00001 -3.13287 D87 3.13772 0.00000 0.00000 -0.00000 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02256 -0.00000 -0.00004 -0.00000 -0.00004 -3.02260 D90 0.11999 -0.00000 -0.00005 -0.00000 -0.00005 0.11994 D91 0.12574 -0.00000 -0.00005 -0.00000 -0.00005 0.12569 D92 -3.01490 -0.00000 -0.00005 -0.00000 -0.00005 -3.01495 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00001 -0.00000 -0.00001 -3.13489 D102 0.01528 -0.00000 -0.00001 0.00000 -0.00001 0.01527 D103 0.00576 -0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00001 -0.00000 -0.00001 -3.12728 D105 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00001 0.00000 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D108 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000022 0.000004 NO Predicted change in Energy=-3.502456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759756 2.566657 2 9 0 -3.543443 -1.055012 1.754649 3 9 0 -7.013410 -1.082245 -1.381401 4 8 0 -0.862331 0.244483 -1.287214 5 7 0 -2.099021 2.037830 0.691489 6 7 0 1.536900 -1.035412 0.247048 7 7 0 -1.809544 2.731375 -0.433511 8 7 0 -3.459853 3.749809 0.707991 9 7 0 8.612172 1.017434 -1.643654 10 6 0 -1.548991 -0.227375 -0.153786 11 6 0 -0.892899 -1.582427 0.254261 12 6 0 -1.400881 0.801084 0.990618 13 6 0 -3.031320 -0.457725 -0.478490 14 6 0 -0.803451 -2.536940 -0.940222 15 6 0 0.470510 -1.411111 0.874462 16 6 0 -3.957855 -0.859280 0.478598 17 6 0 -3.517295 -0.278519 -1.772412 18 6 0 2.641097 -0.992005 1.073308 19 6 0 -5.295856 -1.076198 0.211076 20 6 0 -4.853221 -0.484072 -2.093817 21 6 0 -3.086820 2.660099 1.352028 22 6 0 2.395866 -1.350559 2.367403 23 6 0 -5.720542 -0.879293 -1.091543 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652981 3.745241 -0.378275 26 6 0 5.119431 -0.637606 1.247381 27 6 0 3.985963 -0.089404 -0.805816 28 6 0 6.322546 -0.229829 0.699585 29 6 0 5.185195 0.320005 -1.363235 30 6 0 6.361199 0.252943 -0.611902 31 6 0 7.606800 0.676022 -1.183743 32 1 0 -1.543583 -2.021503 1.015012 33 1 0 -0.341143 1.025301 1.121040 34 1 0 -1.805781 0.414218 1.924124 35 1 0 -0.140027 -2.123278 -1.698996 36 1 0 -1.788613 -2.697625 -1.382206 37 1 0 -0.408848 -3.503376 -0.619132 38 1 0 -1.035535 1.201920 -1.363735 39 1 0 -2.814128 0.022699 -2.538476 40 1 0 -5.978576 -1.386711 0.991357 41 1 0 -5.223752 -0.343234 -3.101746 42 1 0 -3.491589 2.291172 2.283628 43 1 0 3.081602 -1.391276 3.199713 44 1 0 -2.680973 4.504532 -1.146545 45 1 0 5.108587 -1.019308 2.261969 46 1 0 3.068370 -0.041368 -1.378751 47 1 0 7.236027 -0.286017 1.280189 48 1 0 5.216752 0.693619 -2.380247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629867 4.257931 6.293239 0.000000 5 N 5.098629 3.575239 6.179236 2.942916 0.000000 6 N 2.557510 5.299352 8.704128 3.122243 4.781450 7 N 5.972412 4.704378 6.520921 2.794754 1.352932 8 N 7.172576 4.918209 6.351541 4.797423 2.187009 9 N 9.349651 12.790719 15.768204 9.512661 11.010166 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691031 2.935883 6.377608 2.405900 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909609 14 C 3.909400 4.118980 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031551 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448744 17 C 6.256457 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222277 9.962091 4.401701 5.638653 19 C 6.514864 2.335384 2.342224 4.862634 4.488621 20 C 7.391055 4.105140 2.351971 4.136255 4.658705 21 C 5.970962 3.764659 6.074116 4.212974 1.341372 22 C 1.717605 5.978144 10.132127 5.149391 5.873149 23 C 7.476085 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597603 11.121872 5.186149 6.576427 25 C 7.105465 5.327731 6.582114 4.035828 2.089622 26 C 4.709789 8.687746 12.422320 6.556198 7.718356 27 C 4.970125 8.011263 11.059079 4.883562 6.617709 28 C 6.082374 9.956497 13.524232 7.469592 8.721533 29 C 6.287468 9.370219 12.278950 6.048475 7.760967 30 C 6.764312 10.267096 13.463099 7.255033 8.744139 31 C 8.194885 11.660126 14.726884 8.480749 9.978676 32 H 2.772960 2.341070 6.045164 3.301370 4.109910 33 H 3.318809 3.870903 7.431225 2.584763 2.073611 34 H 3.408560 2.281848 6.347070 3.351357 2.059489 35 H 4.370560 4.965088 6.959024 2.509498 5.183329 36 H 4.781765 3.951894 5.468817 3.085940 5.178909 37 H 3.809006 4.631955 7.075533 3.833853 5.939644 38 H 5.231713 4.594307 6.399430 0.975981 2.460425 39 H 6.470621 4.486010 4.493740 2.329025 3.873603 40 H 6.910529 2.573424 2.606446 5.833408 5.183469 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864605 3.388134 6.100459 4.883937 2.130337 43 H 2.453821 6.789147 11.090148 6.193774 6.699911 44 H 8.045490 6.330032 7.073700 4.634141 3.130760 45 H 4.441693 8.666965 12.657841 7.060151 7.985118 46 H 4.893057 7.386592 10.135370 3.942144 5.942296 47 H 6.784519 10.817275 14.517731 8.512132 9.637943 48 H 7.108816 9.843581 12.398719 6.192874 8.047545 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630814 12.598806 0.000000 10 C 3.215014 2.983343 4.495781 10.344975 0.000000 11 C 2.490623 4.463424 5.935306 10.035325 1.559848 12 C 3.543469 2.433345 3.607523 10.356033 1.545744 13 C 4.661412 3.415423 4.392575 11.794262 1.534859 14 C 3.023481 5.387404 7.021132 10.088724 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556738 16 C 5.502452 4.282520 4.641586 12.885325 2.569405 17 C 5.495089 3.710597 4.731081 12.199183 2.548880 18 C 1.379798 5.995187 7.735622 6.861011 4.432523 19 C 6.832972 5.202641 5.187309 14.186493 3.859096 20 C 6.827684 4.728602 5.264726 13.556326 3.840253 21 C 6.021343 2.196512 1.319623 12.187653 3.601375 22 C 2.309339 6.495596 7.940834 7.767782 4.814544 23 C 7.381509 5.363379 5.456888 14.468210 4.325069 24 C 2.456619 6.692313 8.566938 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659580 4.129270 26 C 3.740781 7.885818 9.651138 4.826644 6.826376 27 C 2.828668 6.456260 8.513010 4.829998 5.574934 28 C 4.874030 8.728317 10.560915 3.505542 7.917661 29 C 4.211914 7.456907 9.528399 3.508449 6.863793 30 C 5.066707 8.540228 10.508247 2.591493 7.937990 31 C 6.466827 9.667205 11.640345 1.157089 9.257723 32 H 3.324383 4.975821 6.088874 10.928999 2.141265 33 H 2.921891 2.735601 4.161718 9.370457 2.157145 34 H 4.010926 3.305702 3.916771 11.028447 2.189816 35 H 2.789735 5.287381 7.162959 9.298824 2.822641 36 H 4.059120 5.511306 6.980786 11.047459 2.769218 37 H 3.259915 6.392849 7.979885 10.142297 3.499807 38 H 3.770636 1.950292 4.081801 9.653531 1.941776 39 H 5.273536 3.574492 4.984762 11.504371 2.711061 40 H 7.560410 6.030731 5.727836 15.020424 4.719813 41 H 7.576275 5.313146 5.863313 13.978922 4.712511 42 H 6.363924 3.225817 2.147385 12.788550 4.007213 43 H 3.351265 7.356621 8.685049 7.736104 5.834639 44 H 7.100953 2.100451 2.148387 11.829713 4.965672 45 H 4.100868 8.318279 9.928620 5.628261 7.126456 46 H 2.444738 5.689958 7.832318 5.650219 4.780707 47 H 5.840293 9.688332 11.446272 3.484483 8.901476 48 H 4.840819 7.570407 9.703658 3.489457 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480139 17 C 3.563009 3.644049 1.393744 3.627390 4.918466 18 C 3.675400 4.422622 5.905069 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900756 2.535537 3.615896 6.121879 5.427469 22 C 3.916007 4.576067 6.192786 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191193 6.517449 24 C 4.939408 5.530788 7.036632 5.330405 3.584173 25 C 5.646418 3.479898 4.221150 6.572850 6.157396 26 C 6.166610 6.682082 8.333410 6.593452 4.727562 27 C 5.211158 5.747889 7.034561 5.380240 4.114444 28 C 7.354623 7.797359 9.430515 7.667566 5.972632 29 C 6.571055 7.010596 8.300527 6.648681 5.498391 30 C 7.532647 7.944710 9.420311 7.695678 6.299093 31 C 8.911415 9.267243 10.721583 9.006372 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834569 4.233022 3.100825 35 H 2.162070 4.168413 3.552925 1.089489 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769920 3.755746 39 H 3.750590 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617354 5.715877 3.420722 5.387355 7.026750 42 H 5.086874 2.874596 3.923975 6.397653 5.602756 43 H 4.950645 5.457032 7.195034 5.791826 3.496425 44 H 6.496963 4.463365 5.019266 7.290404 7.000796 45 H 6.353411 6.877742 8.607182 6.892708 4.856999 46 H 4.553377 5.128141 6.179809 4.627222 3.701627 47 H 8.295339 8.709869 10.418294 8.638871 6.870420 48 H 7.031987 7.427471 8.542421 6.982336 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729291 4.310791 6.798866 4.487931 4.987968 22 C 6.646707 7.297453 1.365057 7.992972 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798466 1.474481 9.249583 9.165305 25 C 4.861948 4.345262 7.250921 5.529773 5.066678 26 C 9.112480 9.156481 2.509589 10.475901 10.518601 27 C 8.083729 7.567625 2.480818 9.389355 8.941245 28 C 10.302024 10.145720 3.778048 11.659428 11.522391 29 C 9.400980 8.732640 3.759061 10.690195 10.097033 30 C 10.435953 9.960617 4.269542 11.761414 11.335893 31 C 11.783963 11.180482 5.703928 13.095584 12.546958 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489984 3.600772 5.458343 5.742156 34 H 2.888385 4.132015 4.740894 4.163712 5.122271 35 H 4.573338 3.848957 4.086576 5.597082 5.005704 36 H 3.398193 2.998779 5.344251 4.179513 3.846821 37 H 4.559792 4.625170 4.298081 5.519355 5.571655 38 H 4.022771 2.918535 4.926470 5.081356 4.236780 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660722 4.801608 7.060734 4.346266 5.358921 43 H 7.565808 8.337009 2.207954 8.900170 9.581539 44 H 5.748216 4.895786 7.966436 6.310728 5.522875 45 H 9.241559 9.551484 2.739009 10.604803 10.885631 46 H 7.313451 6.601682 2.664370 8.576637 7.966110 47 H 11.237178 11.178210 4.653450 12.602201 12.552811 48 H 9.734367 8.808978 4.626269 10.970967 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043296 8.835298 0.000000 24 C 7.775666 2.538228 9.791868 0.000000 25 C 2.087990 7.680937 5.595087 7.925376 0.000000 26 C 8.844680 3.029943 11.092069 1.398755 9.069868 27 C 7.889253 3.766728 9.742782 1.398227 7.678729 28 C 9.864763 4.410949 12.192864 2.419302 9.875377 29 C 9.015261 4.948616 10.974846 2.418631 8.610424 30 C 9.945677 5.212614 12.144155 2.795255 9.669860 31 C 11.167820 6.623556 13.418105 4.229659 10.739274 32 H 4.940906 4.218813 4.815518 5.690457 6.035508 33 H 3.203851 3.832669 6.120534 4.605622 3.871771 34 H 2.648081 4.578730 5.108109 5.994935 4.136968 35 H 6.393202 4.854220 5.749665 4.886786 6.519108 36 H 6.153583 5.777890 4.341761 6.391556 6.577654 37 H 7.003244 4.628221 5.943322 5.360818 7.591877 38 H 3.702624 5.675478 5.133695 5.598716 3.171080 39 H 4.708106 7.286805 3.369637 7.427936 4.306943 40 H 4.986884 8.486819 2.159289 9.959132 6.266770 41 H 5.781228 9.433179 2.138943 9.846519 5.544528 42 H 1.080659 6.923247 5.139247 8.155114 3.146953 43 H 7.607694 1.079181 9.805853 2.942460 8.489479 44 H 3.132015 8.509067 6.182845 8.500622 1.080530 45 H 9.029437 2.734904 11.337359 2.159061 9.482287 46 H 7.255442 4.024911 8.833436 2.140989 6.933486 47 H 10.735266 5.073701 13.185211 3.402323 10.807129 48 H 9.313765 5.888653 11.124712 3.401640 8.674848 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709562 4.866126 6.793948 6.099957 6.965703 34 H 7.037249 6.422655 8.245241 7.725888 8.553186 35 H 6.208885 4.685958 7.148650 5.868591 7.006722 36 H 7.673296 6.362450 8.730107 7.598714 8.701647 37 H 6.500644 5.568161 7.600447 6.816542 7.742321 38 H 6.934363 5.214809 7.774867 6.282934 7.495165 39 H 8.815332 7.018255 9.696784 8.090658 9.378237 40 H 11.126206 10.208079 12.358848 11.536324 12.551055 41 H 11.224215 9.494976 12.156479 10.573953 11.864478 42 H 9.154301 8.433599 10.255823 9.616221 10.469762 43 H 2.921021 4.307784 4.254800 5.307926 5.290333 44 H 9.644624 8.103603 10.338556 8.912566 10.006135 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282742 3.277212 0.000000 34 H 9.915848 2.613038 1.778631 0.000000 35 H 8.253175 3.057151 4.231620 4.726587 0.000000 36 H 9.984721 2.502766 4.713978 4.540449 1.774279 37 H 9.057415 2.480725 4.851979 4.875153 1.772862 38 H 8.660192 4.038193 2.586016 3.467530 3.459953 39 H 10.528906 4.291891 4.529119 4.591824 3.529980 40 H 13.912166 4.480255 6.133129 4.639572 6.470641 41 H 13.013096 5.771302 6.598839 6.125001 5.566015 42 H 11.739064 4.899314 3.588781 2.548362 6.825074 43 H 6.630673 5.153876 4.677170 5.364089 5.908644 44 H 10.977119 6.968150 4.766738 5.188992 7.119654 45 H 4.581281 6.841832 5.931417 7.069485 6.667529 46 H 4.598915 5.560679 4.360220 5.905411 3.838062 47 H 2.670947 8.953423 7.691449 9.091714 8.164389 48 H 2.672875 8.037524 6.577174 8.241458 6.090492 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435974 0.000000 40 H 4.990801 6.172181 6.056494 4.945695 0.000000 41 H 4.505569 6.271616 4.790547 2.501493 4.290932 42 H 6.420792 7.176774 4.530113 5.371928 4.624056 43 H 6.813188 5.588183 6.670873 8.347801 9.325432 44 H 7.261054 8.340701 3.696199 4.694893 7.081776 45 H 7.979231 6.701748 7.471936 9.321988 11.165780 46 H 5.535883 4.965236 4.288126 5.996069 9.448524 47 H 9.713307 8.508991 8.810394 10.755609 13.263510 48 H 7.846767 7.236274 6.354743 8.060409 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240412 0.000000 43 H 10.477867 7.589893 0.000000 44 H 5.812862 4.161989 9.319753 0.000000 45 H 11.661207 9.215356 2.264154 10.139430 0.000000 46 H 8.474616 7.866818 4.773339 7.333081 4.286455 47 H 13.207980 11.078382 4.708016 11.277646 2.455118 48 H 10.516641 10.006953 6.327843 8.855458 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994007986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3039 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2432 724. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000001011 -0.000000610 2 9 0.000000126 -0.000000868 -0.000000221 3 9 0.000000033 0.000000207 -0.000000067 4 8 -0.000000089 0.000000417 0.000000097 5 7 -0.000000107 -0.000000552 0.000000843 6 7 0.000000135 -0.000000097 -0.000000412 7 7 -0.000000172 0.000000031 0.000000964 8 7 -0.000000119 -0.000000519 0.000001581 9 7 0.000000025 0.000001092 -0.000000012 10 6 0.000000055 0.000000006 0.000000054 11 6 0.000000063 -0.000000115 -0.000000457 12 6 0.000000118 -0.000000500 0.000000462 13 6 0.000000108 0.000000056 -0.000000029 14 6 0.000000089 0.000000324 -0.000000923 15 6 0.000000232 -0.000000286 -0.000000566 16 6 0.000000003 -0.000000405 0.000000036 17 6 -0.000000134 0.000000522 -0.000000044 18 6 0.000000010 -0.000000329 -0.000000615 19 6 0.000000011 -0.000000330 -0.000000178 20 6 -0.000000085 0.000000574 0.000000078 21 6 -0.000000108 -0.000000349 0.000001254 22 6 0.000000130 -0.000000740 -0.000000599 23 6 -0.000000020 0.000000170 -0.000000056 24 6 -0.000000009 -0.000000014 -0.000000329 25 6 -0.000000229 0.000000070 0.000001852 26 6 0.000000213 -0.000000311 -0.000000455 27 6 0.000000014 0.000000612 -0.000000257 28 6 0.000000087 0.000000082 -0.000000557 29 6 0.000000120 0.000000787 0.000000050 30 6 0.000000065 0.000000561 -0.000000186 31 6 -0.000000625 0.000000627 0.000000192 32 1 0.000000109 -0.000000478 -0.000000684 33 1 0.000000004 -0.000000457 0.000000499 34 1 0.000000018 -0.000000852 0.000000261 35 1 0.000000032 0.000000657 -0.000000798 36 1 0.000000046 0.000000456 -0.000000929 37 1 0.000000123 0.000000217 -0.000001292 38 1 -0.000000164 0.000000516 0.000000551 39 1 -0.000000098 0.000000850 0.000000164 40 1 0.000000114 -0.000000661 -0.000000228 41 1 -0.000000118 0.000000954 0.000000140 42 1 0.000000012 -0.000001058 0.000001075 43 1 0.000000221 -0.000001098 -0.000000597 44 1 -0.000000254 0.000000272 0.000001923 45 1 0.000000151 -0.000000691 -0.000000596 46 1 -0.000000064 0.000000695 -0.000000097 47 1 0.000000007 -0.000000214 -0.000000408 48 1 -0.000000191 0.000001177 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000068 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 119 216 DE= -3.68D-11 DEPred=-3.50D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00327 0.00376 0.00527 0.00688 Eigenvalues --- 0.01019 0.01210 0.01265 0.01589 0.01845 Eigenvalues --- 0.01898 0.02003 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02386 0.02531 0.02543 Eigenvalues --- 0.02913 0.02980 0.03447 0.03987 0.04976 Eigenvalues --- 0.05209 0.05357 0.05496 0.05615 0.05691 Eigenvalues --- 0.05864 0.06218 0.06588 0.06823 0.07878 Eigenvalues --- 0.08535 0.08817 0.09464 0.09832 0.12751 Eigenvalues --- 0.14256 0.15493 0.15978 0.15989 0.16003 Eigenvalues --- 0.16004 0.16017 0.16031 0.16031 0.16040 Eigenvalues --- 0.16120 0.16243 0.16341 0.17111 0.17822 Eigenvalues --- 0.18392 0.20203 0.21970 0.22082 0.22268 Eigenvalues --- 0.22961 0.23186 0.23522 0.24195 0.24254 Eigenvalues --- 0.24610 0.24910 0.24987 0.25182 0.25520 Eigenvalues --- 0.25758 0.26054 0.26523 0.27434 0.28162 Eigenvalues --- 0.29047 0.29441 0.29859 0.31283 0.32400 Eigenvalues --- 0.32973 0.33125 0.34520 0.34650 0.34725 Eigenvalues --- 0.34799 0.34980 0.35132 0.35281 0.35493 Eigenvalues --- 0.35549 0.35605 0.35643 0.35684 0.35735 Eigenvalues --- 0.35904 0.35948 0.36116 0.36172 0.36772 Eigenvalues --- 0.38394 0.41541 0.43004 0.43074 0.43339 Eigenvalues --- 0.43753 0.44735 0.45921 0.46547 0.46970 Eigenvalues --- 0.47389 0.47757 0.48035 0.48177 0.49401 Eigenvalues --- 0.49787 0.50118 0.51706 0.52483 0.53117 Eigenvalues --- 0.54320 0.55611 0.56808 0.59964 0.64018 Eigenvalues --- 0.66505 0.72590 1.31664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.88362049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54516 0.45484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 -0.00000 0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 -0.00000 0.00000 -0.00000 2.64326 R41 2.64227 0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 -0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 -0.00000 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2.10714 A73 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 0.00000 2.09126 A76 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 -0.00000 0.00000 -0.00000 2.09107 A78 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A79 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 -0.00000 0.00000 -0.00000 2.09048 A81 2.09182 0.00000 -0.00000 0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 0.00000 3.12449 D3 -0.00479 0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 -0.00000 -0.00000 -0.00000 -0.00000 3.13124 D5 -2.79978 -0.00000 -0.00000 0.00000 -0.00000 -2.79978 D6 -0.71853 0.00000 -0.00000 0.00000 -0.00000 -0.71854 D7 1.40387 0.00000 -0.00000 0.00000 -0.00000 1.40387 D8 3.11044 0.00000 0.00001 -0.00000 0.00001 3.11045 D9 0.00171 0.00000 -0.00000 0.00000 -0.00000 0.00171 D10 -0.99011 0.00000 0.00001 -0.00000 0.00001 -0.99010 D11 1.09651 0.00000 0.00001 -0.00000 0.00001 1.09651 D12 -3.12426 0.00000 0.00001 -0.00000 0.00001 -3.12425 D13 2.11074 0.00000 0.00002 -0.00001 0.00002 2.11076 D14 -2.08583 0.00000 0.00002 -0.00001 0.00002 -2.08581 D15 -0.02341 0.00000 0.00002 -0.00001 0.00002 -0.02339 D16 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 -0.00000 -0.00001 0.00000 -0.00001 -3.11066 D19 0.03583 -0.00000 -0.00001 0.00000 -0.00001 0.03582 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 -0.00000 0.00000 -0.00000 -3.12295 D22 0.00223 0.00000 -0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 -0.00000 0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26637 0.00000 0.00000 -0.00000 0.00000 1.26637 D32 -2.96776 0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 -0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 -0.00000 0.00000 -0.80295 D35 1.24612 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 -0.00000 0.00000 -0.00000 0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 -0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 -0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 0.00000 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0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 -0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 -0.00000 -0.00000 -0.00856 D85 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02260 0.00000 0.00002 0.00001 0.00003 -3.02258 D90 0.11994 0.00000 0.00002 0.00001 0.00003 0.11997 D91 0.12569 0.00000 0.00002 0.00001 0.00003 0.12572 D92 -3.01495 0.00000 0.00002 0.00001 0.00003 -3.01492 D93 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.322696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759739 2.566663 2 9 0 -3.543443 -1.055017 1.754648 3 9 0 -7.013410 -1.082251 -1.381401 4 8 0 -0.862332 0.244481 -1.287215 5 7 0 -2.099023 2.037830 0.691484 6 7 0 1.536901 -1.035416 0.247048 7 7 0 -1.809551 2.731369 -0.433520 8 7 0 -3.459842 3.749818 0.707993 9 7 0 8.612172 1.017435 -1.643652 10 6 0 -1.548992 -0.227377 -0.153787 11 6 0 -0.892899 -1.582428 0.254261 12 6 0 -1.400883 0.801084 0.990616 13 6 0 -3.031320 -0.457728 -0.478491 14 6 0 -0.803449 -2.536941 -0.940221 15 6 0 0.470510 -1.411109 0.874463 16 6 0 -3.957855 -0.859284 0.478597 17 6 0 -3.517296 -0.278523 -1.772413 18 6 0 2.641096 -0.992002 1.073309 19 6 0 -5.295856 -1.076203 0.211075 20 6 0 -4.853221 -0.484077 -2.093817 21 6 0 -3.086812 2.660108 1.352031 22 6 0 2.395863 -1.350543 2.367407 23 6 0 -5.720543 -0.879298 -1.091544 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652981 3.745241 -0.378281 26 6 0 5.119434 -0.637629 1.247374 27 6 0 3.985959 -0.089384 -0.805809 28 6 0 6.322550 -0.229851 0.699578 29 6 0 5.185192 0.320023 -1.363227 30 6 0 6.361200 0.252942 -0.611901 31 6 0 7.606800 0.676021 -1.183742 32 1 0 -1.543583 -2.021504 1.015013 33 1 0 -0.341146 1.025301 1.121040 34 1 0 -1.805786 0.414219 1.924121 35 1 0 -0.140025 -2.123278 -1.698995 36 1 0 -1.788610 -2.697627 -1.382206 37 1 0 -0.408845 -3.503376 -0.619131 38 1 0 -1.035540 1.201916 -1.363738 39 1 0 -2.814129 0.022695 -2.538477 40 1 0 -5.978576 -1.386717 0.991357 41 1 0 -5.223753 -0.343240 -3.101747 42 1 0 -3.491576 2.291187 2.283635 43 1 0 3.081598 -1.391249 3.199720 44 1 0 -2.680974 4.504529 -1.146553 45 1 0 5.108593 -1.019349 2.261955 46 1 0 3.068364 -0.041333 -1.378738 47 1 0 7.236033 -0.286055 1.280177 48 1 0 5.216746 0.693653 -2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415986 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629863 4.257931 6.293239 0.000000 5 N 5.098619 3.575243 6.179236 2.942916 0.000000 6 N 2.557510 5.299352 8.704129 3.122245 4.781454 7 N 5.972403 4.704378 6.520915 2.794750 1.352932 8 N 7.172563 4.918223 6.351559 4.797427 2.187009 9 N 9.349651 12.790719 15.768205 9.512662 11.010167 10 C 3.871290 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840855 12 C 3.691022 2.935884 6.377607 2.405900 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118979 6.393308 2.803601 5.026878 15 C 1.748577 4.124724 7.823435 3.031550 4.304783 16 C 5.218950 1.355860 3.584093 3.730771 3.448746 17 C 6.256454 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222276 9.962091 4.401701 5.638652 19 C 6.514861 2.335384 2.342223 4.862635 4.488623 20 C 7.391052 4.105140 2.351971 4.136255 4.658704 21 C 5.970949 3.764673 6.074132 4.212978 1.341372 22 C 1.717605 5.978140 10.132126 5.149388 5.873141 23 C 7.476082 3.587680 1.340416 4.990329 4.980384 24 C 3.983940 7.597602 11.121872 5.186149 6.576429 25 C 7.105454 5.327737 6.582118 4.035828 2.089622 26 C 4.709789 8.687749 12.422321 6.556202 7.718369 27 C 4.970124 8.011260 11.059079 4.883558 6.617698 28 C 6.082374 9.956499 13.524234 7.469595 8.721544 29 C 6.287467 9.370216 12.278950 6.048473 7.760959 30 C 6.764312 10.267096 13.463100 7.255034 8.744141 31 C 8.194885 11.660126 14.726885 8.480750 9.978677 32 H 2.772961 2.341068 6.045165 3.301370 4.109912 33 H 3.318795 3.870902 7.431225 2.584764 2.073611 34 H 3.408552 2.281847 6.347067 3.351357 2.059488 35 H 4.370564 4.965087 6.959025 2.509497 5.183327 36 H 4.781770 3.951893 5.468819 3.085938 5.178909 37 H 3.809016 4.631953 7.075535 3.833852 5.939644 38 H 5.231708 4.594307 6.399427 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910526 2.573424 2.606447 5.833408 5.183471 41 H 8.348627 5.187932 2.590097 4.760245 5.460955 42 H 5.864590 3.388156 6.100483 4.883943 2.130338 43 H 2.453821 6.789142 11.090146 6.193769 6.699900 44 H 8.045479 6.330038 7.073703 4.634141 3.130760 45 H 4.441693 8.666969 12.657842 7.060156 7.985139 46 H 4.893055 7.386586 10.135369 3.942136 5.942275 47 H 6.784520 10.817279 14.517733 8.512137 9.637960 48 H 7.108815 9.843577 12.398719 6.192870 8.047530 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933858 2.250278 0.000000 9 N 7.605814 10.630819 12.598797 0.000000 10 C 3.215016 2.983340 4.495787 10.344975 0.000000 11 C 2.490622 4.463422 5.935311 10.035324 1.559848 12 C 3.543473 2.433346 3.607523 10.356035 1.545744 13 C 4.661413 3.415418 4.392587 11.794263 1.534859 14 C 3.023478 5.387400 7.021138 10.088723 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282518 4.641602 12.885325 2.569404 17 C 5.495090 3.710590 4.731094 12.199184 2.548880 18 C 1.379797 5.995188 7.735617 6.861010 4.432523 19 C 6.832973 5.202637 5.187326 14.186493 3.859096 20 C 6.827685 4.728595 5.264742 13.556328 3.840253 21 C 6.021346 2.196512 1.319623 12.187646 3.601381 22 C 2.309339 6.495591 7.940820 7.767781 4.814541 23 C 7.381510 5.363373 5.456906 14.468211 4.325069 24 C 2.456619 6.692317 8.566933 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659579 4.129272 26 C 3.740780 7.885834 9.651146 4.826643 6.826380 27 C 2.828669 6.456251 8.512992 4.829998 5.574931 28 C 4.874028 8.728333 10.560920 3.505541 7.917664 29 C 4.211915 7.456901 9.528382 3.508449 6.863791 30 C 5.066707 8.540233 10.508241 2.591493 7.937991 31 C 6.466827 9.667210 11.640338 1.157089 9.257724 32 H 3.324382 4.975820 6.088882 10.928999 2.141265 33 H 2.921896 2.735605 4.161715 9.370459 2.157146 34 H 4.010932 3.305702 3.916771 11.028451 2.189815 35 H 2.789732 5.287376 7.162963 9.298823 2.822640 36 H 4.059118 5.511301 6.980795 11.047458 2.769218 37 H 3.259911 6.392845 7.979892 10.142294 3.499807 38 H 3.770642 1.950288 4.081803 9.653535 1.941776 39 H 5.273539 3.574484 4.984773 11.504372 2.711062 40 H 7.560410 6.030727 5.727854 15.020424 4.719813 41 H 7.576277 5.313137 5.863329 13.978924 4.712511 42 H 6.363926 3.225818 2.147385 12.788540 4.007221 43 H 3.351265 7.356612 8.685028 7.736102 5.834635 44 H 7.100957 2.100451 2.148387 11.829713 4.965673 45 H 4.100865 8.318304 9.928637 5.628261 7.126462 46 H 2.444742 5.689936 7.832289 5.650219 4.780700 47 H 5.840291 9.688353 11.446284 3.484483 8.901481 48 H 4.840821 7.570392 9.703632 3.489456 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480138 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814054 20 C 4.733287 4.804581 2.435015 4.684623 6.165403 21 C 4.900761 2.535537 3.615908 6.121886 5.427469 22 C 3.916007 4.576061 6.192784 4.752215 2.437116 23 C 5.060803 5.081194 2.790246 5.191194 6.517449 24 C 4.939407 5.530790 7.036632 5.330404 3.584172 25 C 5.646420 3.479898 4.221153 6.572850 6.157395 26 C 6.166609 6.682092 8.333413 6.593444 4.727561 27 C 5.211159 5.747882 7.034559 5.380244 4.114445 28 C 7.354622 7.797368 9.430517 7.667559 5.972631 29 C 6.571056 7.010591 8.300526 6.648684 5.498391 30 C 7.532646 7.944712 9.420312 7.695676 6.299093 31 C 8.911415 9.267245 10.721584 9.006371 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758332 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168412 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769919 3.755747 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642335 6.450191 41 H 5.617355 5.715876 3.420722 5.387356 7.026751 42 H 5.086882 2.874596 3.923992 6.397664 5.602757 43 H 4.950646 5.457023 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353408 6.877758 8.607186 6.892696 4.856997 46 H 4.553379 5.128126 6.179804 4.627234 3.701628 47 H 8.295337 8.709882 10.418298 8.638861 6.870418 48 H 7.031989 7.427462 8.542418 6.982344 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729306 4.310803 6.798862 4.487948 4.987982 22 C 6.646704 7.297451 1.365057 7.992970 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798467 1.474481 9.249584 9.165305 25 C 4.861954 4.345265 7.250920 5.529779 5.066681 26 C 9.112482 9.156483 2.509589 10.475903 10.518602 27 C 8.083726 7.567624 2.480818 9.389353 8.941245 28 C 10.302026 10.145722 3.778048 11.659430 11.522393 29 C 9.400979 8.732640 3.759061 10.690194 10.097034 30 C 10.435954 9.960619 4.269542 11.761414 11.335895 31 C 11.783963 11.180483 5.703928 13.095585 12.546960 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489984 3.600772 5.458343 5.742156 34 H 2.888383 4.132012 4.740897 4.163709 5.122268 35 H 4.573337 3.848957 4.086575 5.597082 5.005705 36 H 3.398193 2.998780 5.344251 4.179514 3.846822 37 H 4.559792 4.625171 4.298081 5.519356 5.571656 38 H 4.022769 2.918532 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393703 1.083075 42 H 3.660744 4.801625 7.060728 4.346291 5.358942 43 H 7.565804 8.337006 2.207954 8.900167 9.581537 44 H 5.748220 4.895787 7.966435 6.310732 5.522876 45 H 9.241562 9.551487 2.739008 10.604805 10.885633 46 H 7.313446 6.601679 2.664370 8.576634 7.966108 47 H 11.237182 11.178213 4.653450 12.602204 12.552813 48 H 9.734364 8.808977 4.626268 10.970965 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868481 0.000000 23 C 5.043312 8.835296 0.000000 24 C 7.775662 2.538228 9.791868 0.000000 25 C 2.087990 7.680927 5.595091 7.925376 0.000000 26 C 8.844687 3.029944 11.092071 1.398755 9.069881 27 C 7.889237 3.766726 9.742781 1.398227 7.678715 28 C 9.864768 4.410949 12.192866 2.419302 9.875388 29 C 9.015246 4.948614 10.974846 2.418631 8.610412 30 C 9.945672 5.212613 12.144156 2.795255 9.669859 31 C 11.167814 6.623555 13.418106 4.229659 10.739273 32 H 4.940914 4.218814 4.815518 5.690457 6.035511 33 H 3.203846 3.832660 6.120534 4.605625 3.871772 34 H 2.648081 4.578727 5.108106 5.994940 4.136968 35 H 6.393207 4.854222 5.749666 4.886784 6.519107 36 H 6.153593 5.777893 4.341762 6.391555 6.577656 37 H 7.003251 4.628227 5.943323 5.360816 7.591878 38 H 3.702626 5.675475 5.133692 5.598720 3.171079 39 H 4.708116 7.286803 3.369637 7.427937 4.306944 40 H 4.986901 8.486816 2.159289 9.959132 6.266776 41 H 5.781241 9.433178 2.138943 9.846520 5.544530 42 H 1.080659 6.923233 5.139271 8.155109 3.146953 43 H 7.607675 1.079181 9.805851 2.942459 8.489465 44 H 3.132015 8.509058 6.182848 8.500623 1.080530 45 H 9.029453 2.734906 11.337360 2.159061 9.482309 46 H 7.255417 4.024909 8.833434 2.140989 6.933459 47 H 10.735277 5.073702 13.185213 3.402322 10.807147 48 H 9.313743 5.888651 11.124711 3.401640 8.674826 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511004 8.384840 33 H 5.709574 4.866119 6.793959 6.099952 6.965706 34 H 7.037261 6.422651 8.245251 7.725885 8.553191 35 H 6.208877 4.685963 7.148643 5.868595 7.006719 36 H 7.673289 6.362454 8.730101 7.598717 8.701645 37 H 6.500632 5.568168 7.600437 6.816547 7.742318 38 H 6.934374 5.214805 7.774877 6.282933 7.495169 39 H 8.815334 7.018255 9.696787 8.090659 9.378239 40 H 11.126208 10.208077 12.358849 11.536323 12.551055 41 H 11.224216 9.494976 12.156481 10.573954 11.864480 42 H 9.154305 8.433582 10.255824 9.616205 10.469754 43 H 2.921023 4.307782 4.254800 5.307923 5.290332 44 H 9.644639 8.103589 10.338569 8.912554 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865832 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282745 3.277212 0.000000 34 H 9.915852 2.613040 1.778631 0.000000 35 H 8.253173 3.057151 4.231619 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540450 1.774279 37 H 9.057412 2.480725 4.851979 4.875154 1.772862 38 H 8.660196 4.038193 2.586020 3.467530 3.459951 39 H 10.528908 4.291891 4.529120 4.591822 3.529981 40 H 13.912166 4.480254 6.133128 4.639569 6.470641 41 H 13.013098 5.771303 6.598839 6.124997 5.566016 42 H 11.739055 4.899325 3.588774 2.548361 6.825082 43 H 6.630671 5.153878 4.677157 5.364083 5.908648 44 H 10.977120 6.968152 4.766740 5.188991 7.119652 45 H 4.581282 6.841829 5.931436 7.069504 6.667516 46 H 4.598915 5.560681 4.360202 5.905400 3.838075 47 H 2.670946 8.953421 7.691464 9.091729 8.164379 48 H 2.672875 8.037526 6.577163 8.241451 6.090500 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804889 0.000000 39 H 3.128707 4.680007 2.435970 0.000000 40 H 4.990801 6.172181 6.056492 4.945695 0.000000 41 H 4.505570 6.271617 4.790544 2.501493 4.290932 42 H 6.420806 7.176785 4.530117 5.371941 4.624082 43 H 6.813192 5.588192 6.670868 8.347798 9.325429 44 H 7.261054 8.340701 3.696198 4.694893 7.081781 45 H 7.979219 6.701729 7.471950 9.321991 11.165782 46 H 5.535893 4.965252 4.288114 5.996067 9.448520 47 H 9.713297 8.508977 8.810406 10.755612 13.263512 48 H 7.846774 7.236285 6.354736 8.060408 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240431 0.000000 43 H 10.477865 7.589872 0.000000 44 H 5.812863 4.161989 9.319739 0.000000 45 H 11.661209 9.215369 2.264161 10.139453 0.000000 46 H 8.474616 7.866794 4.773335 7.333053 4.286455 47 H 13.207982 11.078389 4.708018 11.277666 2.455119 48 H 10.516642 10.006930 6.327840 8.855435 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993640728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3276 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000296 -0.000001059 -0.000000709 2 9 0.000000094 -0.000000851 -0.000000226 3 9 -0.000000008 0.000000193 -0.000000069 4 8 -0.000000061 0.000000453 0.000000100 5 7 -0.000000034 -0.000000404 0.000000796 6 7 0.000000142 -0.000000002 -0.000000683 7 7 -0.000000182 0.000000027 0.000001259 8 7 -0.000000596 -0.000000337 0.000001560 9 7 -0.000000009 0.000001040 -0.000000016 10 6 0.000000004 0.000000040 -0.000000042 11 6 0.000000044 -0.000000215 -0.000000408 12 6 -0.000000038 -0.000000420 0.000000509 13 6 -0.000000018 0.000000035 -0.000000075 14 6 0.000000109 0.000000303 -0.000000927 15 6 -0.000000059 -0.000000269 -0.000000367 16 6 -0.000000027 -0.000000375 -0.000000126 17 6 -0.000000068 0.000000493 0.000000120 18 6 0.000000123 -0.000000329 -0.000000381 19 6 0.000000225 -0.000000347 0.000000020 20 6 -0.000000016 0.000000611 0.000000074 21 6 0.000000162 -0.000000743 0.000001298 22 6 0.000000114 -0.000000785 -0.000000568 23 6 -0.000000067 0.000000187 -0.000000182 24 6 -0.000000004 0.000000016 -0.000000382 25 6 0.000000035 0.000000050 0.000001696 26 6 0.000000051 -0.000000286 -0.000000276 27 6 -0.000000028 0.000000444 -0.000000255 28 6 0.000000142 -0.000000088 -0.000000079 29 6 -0.000000254 0.000000803 -0.000000221 30 6 -0.000000014 0.000000551 -0.000000255 31 6 -0.000000178 0.000000830 0.000000025 32 1 0.000000182 -0.000000420 -0.000000740 33 1 -0.000000042 -0.000000470 0.000000465 34 1 0.000000097 -0.000000836 0.000000251 35 1 0.000000014 0.000000630 -0.000000805 36 1 0.000000100 0.000000472 -0.000000899 37 1 0.000000104 0.000000249 -0.000001285 38 1 -0.000000140 0.000000439 0.000000559 39 1 -0.000000141 0.000000839 0.000000184 40 1 0.000000065 -0.000000677 -0.000000225 41 1 -0.000000140 0.000000953 0.000000117 42 1 0.000000019 -0.000001028 0.000001034 43 1 0.000000164 -0.000001129 -0.000000665 44 1 -0.000000263 0.000000310 0.000001890 45 1 0.000000172 -0.000000582 -0.000000663 46 1 -0.000000004 0.000000695 -0.000000101 47 1 0.000000087 -0.000000169 -0.000000375 48 1 -0.000000157 0.000001161 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000529 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 0.000000049 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 119 217 DE= -2.91D-11 DEPred=-2.32D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00311 0.00327 0.00382 0.00528 0.00691 Eigenvalues --- 0.01028 0.01219 0.01270 0.01589 0.01844 Eigenvalues --- 0.01900 0.02009 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02209 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02269 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02388 0.02531 0.02543 Eigenvalues --- 0.02934 0.02980 0.03442 0.03988 0.04978 Eigenvalues --- 0.05229 0.05371 0.05496 0.05615 0.05691 Eigenvalues --- 0.05866 0.06219 0.06620 0.06835 0.07876 Eigenvalues --- 0.08535 0.08815 0.09464 0.09815 0.12756 Eigenvalues --- 0.14254 0.15494 0.15978 0.15989 0.16003 Eigenvalues --- 0.16004 0.16017 0.16030 0.16031 0.16041 Eigenvalues --- 0.16117 0.16243 0.16332 0.17109 0.17838 Eigenvalues --- 0.18398 0.20175 0.21972 0.22104 0.22271 Eigenvalues --- 0.22960 0.23186 0.23519 0.24200 0.24259 Eigenvalues --- 0.24609 0.24914 0.24986 0.25181 0.25516 Eigenvalues --- 0.25760 0.26054 0.26537 0.27462 0.28134 Eigenvalues --- 0.29042 0.29443 0.29862 0.31244 0.32406 Eigenvalues --- 0.32973 0.33125 0.34522 0.34652 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35288 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35685 0.35735 Eigenvalues --- 0.35903 0.35948 0.36119 0.36168 0.36772 Eigenvalues --- 0.38402 0.41502 0.43018 0.43065 0.43274 Eigenvalues --- 0.43723 0.44734 0.45923 0.46548 0.46974 Eigenvalues --- 0.47396 0.47733 0.48017 0.48180 0.49472 Eigenvalues --- 0.49772 0.50124 0.51654 0.52483 0.53092 Eigenvalues --- 0.54377 0.55625 0.56816 0.59927 0.64075 Eigenvalues --- 0.66508 0.72685 1.31620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.20212157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11383026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 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2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 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0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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=-5.131102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759749 2.566661 2 9 0 -3.543446 -1.055015 1.754648 3 9 0 -7.013408 -1.082250 -1.381408 4 8 0 -0.862330 0.244485 -1.287211 5 7 0 -2.099024 2.037831 0.691489 6 7 0 1.536901 -1.035412 0.247049 7 7 0 -1.809547 2.731374 -0.433510 8 7 0 -3.459854 3.749812 0.707991 9 7 0 8.612173 1.017429 -1.643659 10 6 0 -1.548991 -0.227374 -0.153784 11 6 0 -0.892898 -1.582425 0.254264 12 6 0 -1.400884 0.801085 0.990620 13 6 0 -3.031319 -0.457725 -0.478490 14 6 0 -0.803450 -2.536939 -0.940219 15 6 0 0.470511 -1.411108 0.874465 16 6 0 -3.957856 -0.859282 0.478596 17 6 0 -3.517293 -0.278520 -1.772413 18 6 0 2.641098 -0.992003 1.073309 19 6 0 -5.295856 -1.076201 0.211072 20 6 0 -4.853218 -0.484074 -2.093820 21 6 0 -3.086822 2.660102 1.352029 22 6 0 2.395867 -1.350553 2.367405 23 6 0 -5.720541 -0.879296 -1.091548 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652982 3.745243 -0.378275 26 6 0 5.119433 -0.637615 1.247377 27 6 0 3.985961 -0.089397 -0.805814 28 6 0 6.322549 -0.229838 0.699580 29 6 0 5.185194 0.320010 -1.363234 30 6 0 6.361200 0.252941 -0.611905 31 6 0 7.606800 0.676018 -1.183747 32 1 0 -1.543582 -2.021501 1.015015 33 1 0 -0.341147 1.025303 1.121046 34 1 0 -1.805787 0.414219 1.924125 35 1 0 -0.140026 -2.123277 -1.698993 36 1 0 -1.788611 -2.697625 -1.382203 37 1 0 -0.408847 -3.503374 -0.619128 38 1 0 -1.035537 1.201921 -1.363733 39 1 0 -2.814125 0.022699 -2.538476 40 1 0 -5.978577 -1.386716 0.991352 41 1 0 -5.223747 -0.343237 -3.101750 42 1 0 -3.491591 2.291176 2.283630 43 1 0 3.081603 -1.391267 3.199716 44 1 0 -2.680973 4.504533 -1.146546 45 1 0 5.108591 -1.019322 2.261963 46 1 0 3.068368 -0.041356 -1.378747 47 1 0 7.236031 -0.286032 1.280182 48 1 0 5.216749 0.693629 -2.380244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098628 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122243 4.781453 7 N 5.972409 4.704379 6.520921 2.794752 1.352932 8 N 7.172575 4.918215 6.351547 4.797424 2.187009 9 N 9.349651 12.790722 15.768202 9.512660 11.010171 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691030 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909609 14 C 3.909401 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304784 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222280 9.962091 4.401700 5.638655 19 C 6.514866 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970961 3.764665 6.074122 4.212975 1.341372 22 C 1.717605 5.978147 10.132128 5.149389 5.873149 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597606 11.121871 5.186148 6.576431 25 C 7.105463 5.327735 6.582117 4.035827 2.089622 26 C 4.709789 8.687751 12.422320 6.556198 7.718364 27 C 4.970125 8.011264 11.059077 4.883559 6.617709 28 C 6.082374 9.956502 13.524232 7.469592 8.721541 29 C 6.287467 9.370220 12.278947 6.048474 7.760968 30 C 6.764312 10.267099 13.463097 7.255033 8.744144 31 C 8.194885 11.660129 14.726882 8.480748 9.978681 32 H 2.772961 2.341069 6.045165 3.301370 4.109910 33 H 3.318804 3.870903 7.431225 2.584765 2.073611 34 H 3.408561 2.281847 6.347068 3.351357 2.059488 35 H 4.370560 4.965086 6.959021 2.509499 5.183329 36 H 4.781766 3.951891 5.468814 3.085941 5.178908 37 H 3.809008 4.631952 7.075531 3.833853 5.939644 38 H 5.231712 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873603 40 H 6.910532 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864604 3.388141 6.100466 4.883939 2.130337 43 H 2.453821 6.789150 11.090150 6.193771 6.699911 44 H 8.045487 6.330036 7.073704 4.634140 3.130760 45 H 4.441693 8.666971 12.657842 7.060152 7.985129 46 H 4.893056 7.386592 10.135367 3.942140 5.942292 47 H 6.784520 10.817281 14.517731 8.512133 9.637953 48 H 7.108816 9.843581 12.398716 6.192871 8.047544 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630818 12.598809 0.000000 10 C 3.215015 2.983342 4.495782 10.344975 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543473 2.433346 3.607523 10.356039 1.545744 13 C 4.661412 3.415422 4.392579 11.794261 1.534859 14 C 3.023479 5.387403 7.021133 10.088722 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282521 4.641592 12.885326 2.569405 17 C 5.495088 3.710596 4.731085 12.199181 2.548880 18 C 1.379798 5.995188 7.735624 6.861010 4.432523 19 C 6.832973 5.202641 5.187315 14.186493 3.859096 20 C 6.827683 4.728601 5.264731 13.556323 3.840253 21 C 6.021346 2.196512 1.319623 12.187657 3.601377 22 C 2.309339 6.495595 7.940833 7.767782 4.814544 23 C 7.381508 5.363378 5.456893 14.468209 4.325069 24 C 2.456619 6.692316 8.566940 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659583 4.129271 26 C 3.740781 7.885825 9.651146 4.826643 6.826378 27 C 2.828668 6.456259 8.513008 4.829998 5.574933 28 C 4.874029 8.728325 10.560923 3.505542 7.917663 29 C 4.211914 7.456907 9.528398 3.508449 6.863793 30 C 5.066707 8.540232 10.508251 2.591493 7.937991 31 C 6.466827 9.667209 11.640348 1.157089 9.257724 32 H 3.324383 4.975820 6.088876 10.928999 2.141264 33 H 2.921896 2.735603 4.161718 9.370464 2.157146 34 H 4.010932 3.305702 3.916771 11.028455 2.189815 35 H 2.789733 5.287380 7.162961 9.298821 2.822641 36 H 4.059118 5.511305 6.980788 11.047457 2.769218 37 H 3.259913 6.392848 7.979887 10.142294 3.499807 38 H 3.770638 1.950290 4.081801 9.653533 1.941776 39 H 5.273535 3.574490 4.984765 11.504367 2.711061 40 H 7.560411 6.030731 5.727842 15.020425 4.719814 41 H 7.576274 5.313144 5.863318 13.978917 4.712511 42 H 6.363928 3.225817 2.147385 12.788554 4.007215 43 H 3.351265 7.356619 8.685047 7.736103 5.834639 44 H 7.100954 2.100451 2.148387 11.829715 4.965672 45 H 4.100867 8.318289 9.928631 5.628260 7.126459 46 H 2.444739 5.689952 7.832311 5.650219 4.780705 47 H 5.840292 9.688341 11.446283 3.484483 8.901478 48 H 4.840819 7.570404 9.703653 3.489457 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844196 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900758 2.535537 3.615900 6.121881 5.427470 22 C 3.916007 4.576068 6.192787 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939408 5.530793 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166610 6.682090 8.333412 6.593448 4.727562 27 C 5.211158 5.747890 7.034560 5.380240 4.114444 28 C 7.354623 7.797366 9.430516 7.667562 5.972632 29 C 6.571055 7.010598 8.300526 6.648680 5.498391 30 C 7.532646 7.944715 9.420311 7.695675 6.299093 31 C 8.911415 9.267248 10.721583 9.006370 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834568 4.233022 3.100829 35 H 2.162071 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750590 3.880419 2.126387 3.626153 4.949020 40 H 5.142541 5.073633 3.421957 5.642333 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086876 2.874595 3.923979 6.397655 5.602758 43 H 4.950645 5.457032 7.195034 5.791826 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353410 6.877751 8.607184 6.892703 4.856999 46 H 4.553377 5.128140 6.179806 4.627225 3.701627 47 H 8.295338 8.709878 10.418296 8.638866 6.870419 48 H 7.031987 7.427472 8.542418 6.982337 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729296 4.310794 6.798869 4.487937 4.987973 22 C 6.646709 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249584 9.165303 25 C 4.861951 4.345264 7.250922 5.529777 5.066680 26 C 9.112483 9.156480 2.509589 10.475903 10.518600 27 C 8.083728 7.567623 2.480818 9.389354 8.941242 28 C 10.302027 10.145719 3.778048 11.659430 11.522390 29 C 9.400980 8.732637 3.759061 10.690194 10.097030 30 C 10.435954 9.960615 4.269542 11.761414 11.335891 31 C 11.783963 11.180479 5.703928 13.095584 12.546955 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888383 4.132013 4.740900 4.163710 5.122269 35 H 4.573336 3.848955 4.086574 5.597080 5.005702 36 H 3.398190 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625169 4.298080 5.519353 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660729 4.801612 7.060737 4.346274 5.358927 43 H 7.565810 8.337008 2.207954 8.900173 9.581539 44 H 5.748219 4.895788 7.966436 6.310731 5.522877 45 H 9.241562 9.551485 2.739009 10.604806 10.885631 46 H 7.313449 6.601678 2.664370 8.576635 7.966106 47 H 11.237182 11.178210 4.653450 12.602204 12.552810 48 H 9.734365 8.808974 4.626269 10.970965 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043301 8.835299 0.000000 24 C 7.775669 2.538228 9.791867 0.000000 25 C 2.087989 7.680935 5.595090 7.925378 0.000000 26 C 8.844688 3.029944 11.092070 1.398755 9.069875 27 C 7.889252 3.766727 9.742780 1.398227 7.678726 28 C 9.864770 4.410949 12.192864 2.419302 9.875383 29 C 9.015261 4.948615 10.974844 2.418631 8.610422 30 C 9.945681 5.212614 12.144154 2.795255 9.669862 31 C 11.167824 6.623556 13.418104 4.229659 10.739276 32 H 4.940908 4.218814 4.815519 5.690457 6.035508 33 H 3.203849 3.832668 6.120534 4.605628 3.871772 34 H 2.648081 4.578735 5.108107 5.994943 4.136968 35 H 6.393204 4.854219 5.749663 4.886784 6.519108 36 H 6.153585 5.777890 4.341758 6.391554 6.577655 37 H 7.003245 4.628222 5.943320 5.360816 7.591877 38 H 3.702624 5.675477 5.133693 5.598718 3.171079 39 H 4.708109 7.286803 3.369636 7.427933 4.306944 40 H 4.986890 8.486821 2.159289 9.959134 6.266774 41 H 5.781232 9.433179 2.138943 9.846517 5.544530 42 H 1.080659 6.923248 5.139254 8.155118 3.146953 43 H 7.607693 1.079181 9.805854 2.942459 8.489476 44 H 3.132014 8.509065 6.182848 8.500623 1.080530 45 H 9.029448 2.734905 11.337360 2.159061 9.482297 46 H 7.255437 4.024911 8.833433 2.140989 6.933478 47 H 10.735276 5.073701 13.185212 3.402323 10.807138 48 H 9.313762 5.888652 11.124708 3.401640 8.674843 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511004 8.384840 33 H 5.709570 4.866129 6.793957 6.099962 6.965710 34 H 7.037259 6.422659 8.245251 7.725893 8.553194 35 H 6.208881 4.685958 7.148645 5.868590 7.006719 36 H 7.673292 6.362450 8.730104 7.598713 8.701645 37 H 6.500639 5.568162 7.600442 6.816542 7.742318 38 H 6.934367 5.214808 7.774871 6.282934 7.495167 39 H 8.815330 7.018251 9.696782 8.090654 9.378234 40 H 11.126210 10.208079 12.358851 11.536324 12.551056 41 H 11.224213 9.494972 12.156477 10.573949 11.864475 42 H 9.154309 8.433598 10.255831 9.616221 10.469766 43 H 2.921022 4.307784 4.254800 5.307925 5.290333 44 H 9.644630 8.103599 10.338562 8.912563 10.006137 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282749 3.277210 0.000000 34 H 9.915856 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231622 4.726587 0.000000 36 H 9.984719 2.502766 4.713978 4.540448 1.774279 37 H 9.057412 2.480725 4.851979 4.875152 1.772862 38 H 8.660194 4.038193 2.586019 3.467530 3.459954 39 H 10.528903 4.291891 4.529120 4.591823 3.529979 40 H 13.912167 4.480256 6.133129 4.639570 6.470638 41 H 13.013092 5.771303 6.598840 6.124999 5.566013 42 H 11.739068 4.899316 3.588779 2.548361 6.825076 43 H 6.630673 5.153877 4.677167 5.364093 5.908644 44 H 10.977121 6.968150 4.766739 5.188992 7.119654 45 H 4.581281 6.841831 5.931427 7.069498 6.667523 46 H 4.598915 5.560679 4.360219 5.905412 3.838065 47 H 2.670947 8.953422 7.691460 9.091726 8.164384 48 H 2.672875 8.037524 6.577176 8.241461 6.090492 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271615 4.790545 2.501493 4.290932 42 H 6.420794 7.176776 4.530113 5.371931 4.624064 43 H 6.813188 5.588184 6.670871 8.347799 9.325436 44 H 7.261055 8.340702 3.696198 4.694894 7.081780 45 H 7.979226 6.701740 7.471941 9.321987 11.165784 46 H 5.535885 4.965241 4.288123 5.996065 9.448522 47 H 9.713302 8.508985 8.810399 10.755607 13.263513 48 H 7.846767 7.236276 6.354741 8.060404 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477866 7.589893 0.000000 44 H 5.812864 4.161989 9.319749 0.000000 45 H 11.661206 9.215367 2.264157 10.139438 0.000000 46 H 8.474612 7.866814 4.773337 7.333072 4.286455 47 H 13.207978 11.078392 4.708017 11.277654 2.455118 48 H 10.516636 10.006951 6.327842 8.855451 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992270457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000940 -0.000000641 2 9 0.000000136 -0.000000848 -0.000000208 3 9 -0.000000008 0.000000211 -0.000000069 4 8 -0.000000061 0.000000400 0.000000147 5 7 -0.000000091 -0.000000430 0.000000929 6 7 0.000000113 -0.000000096 -0.000000355 7 7 -0.000000117 0.000000141 0.000001041 8 7 0.000000080 -0.000000427 0.000001684 9 7 -0.000000177 0.000001029 0.000000078 10 6 0.000000036 -0.000000046 0.000000075 11 6 0.000000087 -0.000000135 -0.000000547 12 6 0.000000037 -0.000000533 0.000000363 13 6 0.000000057 0.000000060 -0.000000015 14 6 0.000000071 0.000000313 -0.000000930 15 6 0.000000195 -0.000000311 -0.000000557 16 6 0.000000038 -0.000000397 -0.000000020 17 6 -0.000000118 0.000000536 0.000000005 18 6 0.000000033 -0.000000289 -0.000000583 19 6 -0.000000028 -0.000000331 -0.000000214 20 6 -0.000000122 0.000000569 0.000000081 21 6 -0.000000188 -0.000000534 0.000001190 22 6 0.000000187 -0.000000769 -0.000000619 23 6 0.000000043 0.000000159 -0.000000027 24 6 0.000000030 -0.000000039 -0.000000341 25 6 -0.000000363 -0.000000057 0.000001668 26 6 0.000000074 -0.000000265 -0.000000497 27 6 -0.000000057 0.000000518 -0.000000142 28 6 0.000000013 -0.000000015 -0.000000319 29 6 -0.000000112 0.000000780 -0.000000050 30 6 -0.000000087 0.000000513 -0.000000114 31 6 0.000000046 0.000000841 -0.000000106 32 1 0.000000126 -0.000000483 -0.000000665 33 1 0.000000017 -0.000000438 0.000000459 34 1 0.000000027 -0.000000850 0.000000296 35 1 0.000000021 0.000000655 -0.000000776 36 1 0.000000043 0.000000443 -0.000000940 37 1 0.000000131 0.000000212 -0.000001304 38 1 -0.000000127 0.000000536 0.000000551 39 1 -0.000000097 0.000000854 0.000000163 40 1 0.000000126 -0.000000665 -0.000000234 41 1 -0.000000118 0.000000958 0.000000142 42 1 -0.000000006 -0.000001045 0.000001110 43 1 0.000000226 -0.000001088 -0.000000605 44 1 -0.000000259 0.000000291 0.000001918 45 1 0.000000153 -0.000000690 -0.000000577 46 1 -0.000000058 0.000000702 -0.000000107 47 1 0.000000083 -0.000000195 -0.000000407 48 1 -0.000000141 0.000001199 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000526 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 0.000000045 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 119 218 DE= 2.00D-11 DEPred=-5.13D-12 R=-3.90D+00 Trust test=-3.90D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.18566936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 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1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87617 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 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2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 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D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13583 D106 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000026 0.000004 NO Predicted change in Energy=-2.789769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739650 -1.759719 2.566668 2 9 0 -3.543441 -1.055021 1.754648 3 9 0 -7.013414 -1.082253 -1.381396 4 8 0 -0.862333 0.244473 -1.287219 5 7 0 -2.099022 2.037828 0.691475 6 7 0 1.536901 -1.035424 0.247047 7 7 0 -1.809559 2.731358 -0.433536 8 7 0 -3.459822 3.749831 0.707995 9 7 0 8.612171 1.017444 -1.643644 10 6 0 -1.548993 -0.227382 -0.153790 11 6 0 -0.892899 -1.582432 0.254261 12 6 0 -1.400884 0.801081 0.990610 13 6 0 -3.031321 -0.457734 -0.478492 14 6 0 -0.803447 -2.536947 -0.940221 15 6 0 0.470509 -1.411110 0.874464 16 6 0 -3.957855 -0.859289 0.478597 17 6 0 -3.517299 -0.278529 -1.772414 18 6 0 2.641095 -0.991999 1.073311 19 6 0 -5.295857 -1.076206 0.211078 20 6 0 -4.853225 -0.484082 -2.093816 21 6 0 -3.086794 2.660120 1.352033 22 6 0 2.395858 -1.350524 2.367413 23 6 0 -5.720545 -0.879302 -1.091541 24 6 0 3.935180 -0.570505 0.506055 25 6 0 -2.652978 3.745239 -0.378291 26 6 0 5.119437 -0.637658 1.247365 27 6 0 3.985953 -0.089356 -0.805798 28 6 0 6.322552 -0.229878 0.699571 29 6 0 5.185187 0.320053 -1.363214 30 6 0 6.361198 0.252945 -0.611897 31 6 0 7.606799 0.676027 -1.183736 32 1 0 -1.543583 -2.021508 1.015013 33 1 0 -0.341146 1.025298 1.121034 34 1 0 -1.805787 0.414220 1.924116 35 1 0 -0.140024 -2.123284 -1.698994 36 1 0 -1.788609 -2.697634 -1.382205 37 1 0 -0.408843 -3.503381 -0.619129 38 1 0 -1.035544 1.201907 -1.363747 39 1 0 -2.814133 0.022689 -2.538479 40 1 0 -5.978575 -1.386719 0.991361 41 1 0 -5.223758 -0.343245 -3.101745 42 1 0 -3.491549 2.291209 2.283646 43 1 0 3.081590 -1.391216 3.199728 44 1 0 -2.680976 4.504523 -1.146567 45 1 0 5.108599 -1.019405 2.261936 46 1 0 3.068355 -0.041285 -1.378721 47 1 0 7.236039 -0.286105 1.280162 48 1 0 5.216738 0.693706 -2.380212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415976 0.000000 3 F 8.726750 4.677203 0.000000 4 O 4.629857 4.257931 6.293240 0.000000 5 N 5.098604 3.575247 6.179235 2.942916 0.000000 6 N 2.557510 5.299351 8.704131 3.122248 4.781457 7 N 5.972392 4.704377 6.520903 2.794747 1.352932 8 N 7.172543 4.918239 6.351583 4.797434 2.187009 9 N 9.349650 12.790716 15.768209 9.512662 11.010160 10 C 3.871283 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091067 6.355018 2.390539 3.840856 12 C 3.691008 2.935885 6.377606 2.405900 1.451351 13 C 5.018804 2.367685 4.130656 2.419017 2.909611 14 C 3.909412 4.118978 6.393313 2.803599 5.026879 15 C 1.748577 4.124720 7.823436 3.031550 4.304782 16 C 5.218943 1.355860 3.584093 3.730771 3.448748 17 C 6.256450 3.611618 3.608557 2.749144 3.667120 18 C 2.536731 6.222272 9.962091 4.401700 5.638648 19 C 6.514855 2.335384 2.342223 4.862635 4.488624 20 C 7.391049 4.105140 2.351971 4.136256 4.658703 21 C 5.970929 3.764691 6.074153 4.212984 1.341372 22 C 1.717605 5.978133 10.132124 5.149384 5.873129 23 C 7.476078 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597599 11.121873 5.186149 6.576426 25 C 7.105439 5.327743 6.582120 4.035830 2.089622 26 C 4.709789 8.687749 12.422323 6.556206 7.718380 27 C 4.970123 8.011252 11.059079 4.883553 6.617678 28 C 6.082373 9.956499 13.524236 7.469600 8.721552 29 C 6.287466 9.370210 12.278951 6.048469 7.760940 30 C 6.764311 10.267093 13.463103 7.255035 8.744136 31 C 8.194884 11.660123 14.726888 8.480751 9.978671 32 H 2.772962 2.341066 6.045166 3.301370 4.109915 33 H 3.318779 3.870902 7.431223 2.584764 2.073611 34 H 3.408538 2.281848 6.347064 3.351357 2.059488 35 H 4.370570 4.965086 6.959030 2.509494 5.183326 36 H 4.781776 3.951894 5.468825 3.085937 5.178910 37 H 3.809029 4.631953 7.075540 3.833850 5.939645 38 H 5.231702 4.594307 6.399424 0.975981 2.460424 39 H 6.470616 4.486010 4.493740 2.329026 3.873600 40 H 6.910519 2.573424 2.606447 5.833408 5.183472 41 H 8.348625 5.187932 2.590097 4.760247 5.460953 42 H 5.864568 3.388184 6.100518 4.883952 2.130338 43 H 2.453822 6.789132 11.090142 6.193763 6.699882 44 H 8.045466 6.330042 7.073700 4.634143 3.130760 45 H 4.441693 8.666971 12.657843 7.060163 7.985162 46 H 4.893054 7.386576 10.135368 3.942123 5.942239 47 H 6.784520 10.817280 14.517736 8.512143 9.637976 48 H 7.108814 9.843569 12.398721 6.192862 8.047501 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933858 2.250278 0.000000 9 N 7.605815 10.630819 12.598777 0.000000 10 C 3.215018 2.983336 4.495795 10.344975 0.000000 11 C 2.490622 4.463420 5.935318 10.035325 1.559848 12 C 3.543475 2.433346 3.607523 10.356031 1.545744 13 C 4.661415 3.415411 4.392604 11.794263 1.534859 14 C 3.023476 5.387395 7.021148 10.088725 2.551156 15 C 1.293053 4.906080 6.489263 8.861456 2.556737 16 C 5.502453 4.282512 4.641621 12.885325 2.569404 17 C 5.495094 3.710578 4.731112 12.199188 2.548880 18 C 1.379797 5.995189 7.735606 6.861010 4.432522 19 C 6.832974 5.202629 5.187349 14.186494 3.859096 20 C 6.827688 4.728582 5.264764 13.556332 3.840253 21 C 6.021345 2.196512 1.319623 12.187628 3.601390 22 C 2.309339 6.495584 7.940799 7.767780 4.814536 23 C 7.381512 5.363362 5.456929 14.468214 4.325069 24 C 2.456619 6.692320 8.566921 5.386746 5.534373 25 C 6.387556 1.319986 1.353158 11.659570 4.129274 26 C 3.740777 7.885853 9.651149 4.826644 6.826384 27 C 2.828672 6.456235 8.512961 4.829998 5.574926 28 C 4.874027 8.728350 10.560919 3.505542 7.917667 29 C 4.211917 7.456887 9.528351 3.508449 6.863787 30 C 5.066707 8.540235 10.508224 2.591494 7.937991 31 C 6.466828 9.667212 11.640319 1.157089 9.257724 32 H 3.324382 4.975819 6.088891 10.928999 2.141266 33 H 2.921898 2.735610 4.161709 9.370454 2.157146 34 H 4.010934 3.305702 3.916770 11.028447 2.189815 35 H 2.789730 5.287370 7.162970 9.298825 2.822639 36 H 4.059116 5.511295 6.980810 11.047460 2.769218 37 H 3.259907 6.392842 7.979901 10.142297 3.499807 38 H 3.770647 1.950285 4.081808 9.653537 1.941776 39 H 5.273543 3.574471 4.984787 11.504377 2.711062 40 H 7.560410 6.030721 5.727876 15.020424 4.719813 41 H 7.576281 5.313123 5.863349 13.978929 4.712511 42 H 6.363924 3.225818 2.147385 12.788515 4.007234 43 H 3.351265 7.356600 8.684997 7.736099 5.834628 44 H 7.100962 2.100451 2.148386 11.829707 4.965674 45 H 4.100860 8.318335 9.928655 5.628262 7.126469 46 H 2.444746 5.689901 7.832244 5.650220 4.780689 47 H 5.840289 9.688379 11.446293 3.484483 8.901486 48 H 4.840824 7.570365 9.703588 3.489456 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899895 3.873272 2.486675 0.000000 16 C 3.157091 3.091454 1.391305 3.844199 4.480137 17 C 3.563012 3.644047 1.393744 3.627394 4.918467 18 C 3.675400 4.422620 5.905069 4.278556 2.219603 19 C 4.432174 4.393483 2.446658 4.862200 5.814053 20 C 4.733289 4.804580 2.435015 4.684627 6.165404 21 C 4.900769 2.535537 3.615925 6.121896 5.427467 22 C 3.916007 4.576051 6.192780 4.752219 2.437116 23 C 5.060804 5.081192 2.790246 5.191198 6.517449 24 C 4.939407 5.530788 7.036632 5.330403 3.584172 25 C 5.646422 3.479899 4.221157 6.572852 6.157394 26 C 6.166606 6.682101 8.333416 6.593435 4.727559 27 C 5.211161 5.747867 7.034556 5.380254 4.114446 28 C 7.354620 7.797374 9.430520 7.667552 5.972630 29 C 6.571058 7.010578 8.300524 6.648692 5.498392 30 C 7.532647 7.944709 9.420313 7.695677 6.299093 31 C 8.911416 9.267242 10.721585 9.006372 7.714854 32 H 1.093124 2.826300 2.624750 2.153234 2.109243 33 H 2.802853 1.091021 3.463367 4.141507 2.579858 34 H 2.758333 1.088596 2.834566 4.233024 3.100826 35 H 2.162070 4.168411 3.552926 1.089488 2.739092 36 H 2.173475 4.245185 2.716282 1.091656 3.442574 37 H 2.164986 4.701468 4.021584 1.092158 2.716924 38 H 3.223483 2.416015 2.742483 3.769917 3.755748 39 H 3.750593 3.880417 2.126387 3.626158 4.949023 40 H 5.142541 5.073631 3.421957 5.642338 6.450189 41 H 5.617357 5.715874 3.420722 5.387361 7.026752 42 H 5.086893 2.874596 3.924016 6.397679 5.602755 43 H 4.950646 5.457008 7.195024 5.791838 3.496426 44 H 6.496966 4.463367 5.019269 7.290404 7.000796 45 H 6.353403 6.877776 8.607190 6.892679 4.856994 46 H 4.553383 5.128099 6.179797 4.627253 3.701631 47 H 8.295334 8.709894 10.418302 8.638850 6.870417 48 H 7.031992 7.427441 8.542414 6.982358 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627023 6.821510 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749504 1.389334 8.151901 2.420551 0.000000 21 C 3.729327 4.310820 6.798851 4.487970 4.988002 22 C 6.646699 7.297449 1.365057 7.992966 8.555845 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898364 7.798469 1.474481 9.249583 9.165307 25 C 4.861958 4.345267 7.250916 5.529783 5.066682 26 C 9.112483 9.156487 2.509588 10.475904 10.518605 27 C 8.083722 7.567624 2.480818 9.389351 8.941246 28 C 10.302027 10.145726 3.778047 11.659431 11.522397 29 C 9.400975 8.732640 3.759061 10.690192 10.097035 30 C 10.435953 9.960621 4.269542 11.761414 11.335898 31 C 11.783962 11.180487 5.703928 13.095585 12.546964 32 H 2.732619 3.834486 4.309850 3.952147 4.793978 33 H 4.128556 4.489984 3.600767 5.458342 5.742155 34 H 2.888381 4.132010 4.740894 4.163707 5.122265 35 H 4.573338 3.848961 4.086575 5.597085 5.005710 36 H 3.398195 2.998784 5.344251 4.179518 3.846827 37 H 4.559794 4.625174 4.298082 5.519359 5.571661 38 H 4.022768 2.918529 4.926474 5.081352 4.236773 39 H 3.344956 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863213 8.629092 1.082296 3.405801 41 H 3.832448 2.164096 8.927927 3.393703 1.083075 42 H 3.660776 4.801650 7.060714 4.346327 5.358971 43 H 7.565797 8.337002 2.207954 8.900162 9.581533 44 H 5.748222 4.895785 7.966433 6.310733 5.522873 45 H 9.241565 9.551491 2.739006 10.604807 10.885636 46 H 7.313439 6.601676 2.664370 8.576629 7.966107 47 H 11.237184 11.178218 4.653449 12.602207 12.552818 48 H 9.734359 8.808976 4.626269 10.970962 10.142650 21 22 23 24 25 21 C 0.000000 22 C 6.868460 0.000000 23 C 5.043333 8.835293 0.000000 24 C 7.775651 2.538227 9.791869 0.000000 25 C 2.087990 7.680914 5.595094 7.925373 0.000000 26 C 8.844689 3.029945 11.092073 1.398755 9.069894 27 C 7.889209 3.766724 9.742781 1.398227 7.678691 28 C 9.864766 4.410949 12.192868 2.419302 9.875399 29 C 9.015218 4.948612 10.974846 2.418631 8.610389 30 C 9.945656 5.212612 12.144158 2.795255 9.669854 31 C 11.167797 6.623555 13.418109 4.229660 10.739266 32 H 4.940924 4.218815 4.815518 5.690456 6.035514 33 H 3.203840 3.832647 6.120533 4.605622 3.871772 34 H 2.648080 4.578718 5.108103 5.994938 4.136967 35 H 6.393214 4.854227 5.749670 4.886783 6.519107 36 H 6.153608 5.777898 4.341767 6.391554 6.577659 37 H 7.003261 4.628236 5.943328 5.360815 7.591880 38 H 3.702631 5.675472 5.133689 5.598723 3.171081 39 H 4.708129 7.286803 3.369637 7.427940 4.306944 40 H 4.986922 8.486811 2.159289 9.959130 6.266781 41 H 5.781259 9.433178 2.138943 9.846523 5.544530 42 H 1.080659 6.923207 5.139305 8.155093 3.146953 43 H 7.607645 1.079181 9.805846 2.942458 8.489444 44 H 3.132015 8.509047 6.182846 8.500623 1.080530 45 H 9.029468 2.734909 11.337362 2.159060 9.482336 46 H 7.255375 4.024907 8.833432 2.140990 6.933418 47 H 10.735283 5.073702 13.185216 3.402322 10.807167 48 H 9.313704 5.888649 11.124711 3.401640 8.674790 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720104 2.452916 2.454208 1.434405 32 H 6.809175 6.133868 8.073755 7.511006 8.384840 33 H 5.709584 4.866100 6.793966 6.099936 6.965702 34 H 7.037270 6.422638 8.245258 7.725874 8.553188 35 H 6.208868 4.685974 7.148635 5.868604 7.006720 36 H 7.673281 6.362463 8.730094 7.598725 8.701646 37 H 6.500619 5.568181 7.600426 6.816559 7.742318 38 H 6.934385 5.214797 7.774887 6.282926 7.495172 39 H 8.815339 7.018256 9.696792 8.090660 9.378243 40 H 11.126208 10.208073 12.358850 11.536320 12.551054 41 H 11.224220 9.494979 12.156485 10.573958 11.864485 42 H 9.154301 8.433552 10.255816 9.616173 10.469733 43 H 2.921026 4.307777 4.254801 5.307919 5.290329 44 H 9.644656 8.103567 10.338583 8.912533 10.006133 45 H 1.084067 3.396514 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282740 3.277213 0.000000 34 H 9.915849 2.613043 1.778631 0.000000 35 H 8.253175 3.057150 4.231616 4.726586 0.000000 36 H 9.984722 2.502766 4.713977 4.540451 1.774279 37 H 9.057414 2.480726 4.851977 4.875156 1.772862 38 H 8.660199 4.038194 2.586023 3.467530 3.459948 39 H 10.528913 4.291893 4.529120 4.591820 3.529985 40 H 13.912166 4.480254 6.133127 4.639566 6.470643 41 H 13.013104 5.771304 6.598838 6.124994 5.566022 42 H 11.739032 4.899340 3.588765 2.548361 6.825093 43 H 6.630669 5.153879 4.677139 5.364070 5.908654 44 H 10.977116 6.968155 4.766742 5.188991 7.119652 45 H 4.581283 6.841823 5.931457 7.069521 6.667499 46 H 4.598916 5.560685 4.360169 5.905377 3.838097 47 H 2.670947 8.953418 7.691478 9.091741 8.164368 48 H 2.672875 8.037529 6.577139 8.241433 6.090516 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971634 4.804888 0.000000 39 H 3.128710 4.680010 2.435966 0.000000 40 H 4.990805 6.172184 6.056490 4.945695 0.000000 41 H 4.505576 6.271623 4.790540 2.501493 4.290932 42 H 6.420828 7.176800 4.530123 5.371961 4.624117 43 H 6.813199 5.588204 6.670861 8.347796 9.325422 44 H 7.261055 8.340702 3.696199 4.694890 7.081782 45 H 7.979203 6.701704 7.471967 9.321996 11.165783 46 H 5.535910 4.965279 4.288093 5.996065 9.448515 47 H 9.713287 8.508959 8.810421 10.755619 13.263513 48 H 7.846788 7.236305 6.354723 8.060409 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240459 0.000000 43 H 10.477863 7.589836 0.000000 44 H 5.812858 4.161989 9.319721 0.000000 45 H 11.661211 9.215377 2.264169 10.139484 0.000000 46 H 8.474617 7.866753 4.773330 7.333013 4.286454 47 H 13.207987 11.078388 4.708020 11.277691 2.455119 48 H 10.516645 10.006890 6.327834 8.855399 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994561818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2550 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2430 767. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000001197 -0.000000642 2 9 0.000000061 -0.000000849 -0.000000324 3 9 0.000000068 0.000000181 -0.000000054 4 8 -0.000000068 0.000000394 0.000000027 5 7 0.000000090 -0.000000544 0.000000853 6 7 0.000000246 0.000000070 -0.000000852 7 7 -0.000000125 -0.000000080 0.000001110 8 7 -0.000000972 -0.000000479 0.000001356 9 7 0.000000177 0.000001068 -0.000000112 10 6 0.000000001 0.000000104 -0.000000118 11 6 -0.000000027 -0.000000315 -0.000000281 12 6 -0.000000122 -0.000000425 0.000000617 13 6 0.000000070 0.000000057 -0.000000058 14 6 0.000000146 0.000000310 -0.000000907 15 6 -0.000000072 -0.000000164 -0.000000312 16 6 -0.000000202 -0.000000421 0.000000011 17 6 -0.000000072 0.000000467 0.000000083 18 6 -0.000000035 -0.000000389 -0.000000495 19 6 0.000000474 -0.000000344 0.000000176 20 6 0.000000004 0.000000624 0.000000076 21 6 0.000000198 -0.000000521 0.000001354 22 6 0.000000094 -0.000000766 -0.000000507 23 6 -0.000000220 0.000000211 -0.000000305 24 6 -0.000000051 0.000000057 -0.000000361 25 6 0.000000132 0.000000285 0.000002033 26 6 0.000000142 -0.000000316 -0.000000122 27 6 0.000000029 0.000000431 -0.000000372 28 6 0.000000305 -0.000000086 -0.000000019 29 6 -0.000000232 0.000000843 -0.000000313 30 6 -0.000000014 0.000000552 -0.000000308 31 6 -0.000000557 0.000000746 0.000000215 32 1 0.000000178 -0.000000368 -0.000000808 33 1 -0.000000039 -0.000000477 0.000000462 34 1 0.000000149 -0.000000807 0.000000227 35 1 0.000000022 0.000000617 -0.000000842 36 1 0.000000117 0.000000497 -0.000000872 37 1 0.000000080 0.000000287 -0.000001259 38 1 -0.000000184 0.000000447 0.000000566 39 1 -0.000000140 0.000000836 0.000000163 40 1 0.000000029 -0.000000681 -0.000000238 41 1 -0.000000150 0.000000952 0.000000090 42 1 0.000000094 -0.000001047 0.000000976 43 1 0.000000141 -0.000001168 -0.000000646 44 1 -0.000000222 0.000000257 0.000001867 45 1 0.000000188 -0.000000523 -0.000000736 46 1 0.000000028 0.000000708 -0.000000080 47 1 0.000000051 -0.000000181 -0.000000392 48 1 -0.000000180 0.000001146 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000546 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 0.000000096 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= 1.09D-11 DEPred=-2.79D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.01810081D-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: 0.46160 0.53840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 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A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 -0.00000 0.00000 2.09107 A78 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 -0.00000 -0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 0.00000 0.00000 -0.00000 0.00000 3.13124 D5 -2.79978 -0.00000 0.00000 -0.00000 0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 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-3.11982 D61 1.06168 -0.00000 -0.00000 -0.00000 -0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02952 D63 1.94781 0.00000 0.00001 0.00000 0.00001 1.94782 D64 -1.22015 -0.00000 0.00001 0.00000 0.00001 -1.22014 D65 -2.15828 0.00000 0.00001 0.00000 0.00001 -2.15827 D66 0.95695 -0.00000 0.00001 0.00000 0.00001 0.95696 D67 -0.09074 0.00000 0.00001 0.00000 0.00001 -0.09073 D68 3.02449 -0.00000 0.00001 0.00000 0.00001 3.02449 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 -0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 -0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 -0.00000 0.00000 0.00000 0.00225 D79 0.00169 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3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D102 0.01528 -0.00000 -0.00001 0.00000 -0.00001 0.01527 D103 0.00576 -0.00000 -0.00000 0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00000 0.00000 -0.00000 -3.12727 D105 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D107 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D108 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 -0.00000 0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.741175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759736 2.566664 2 9 0 -3.543443 -1.055016 1.754648 3 9 0 -7.013410 -1.082252 -1.381402 4 8 0 -0.862331 0.244479 -1.287215 5 7 0 -2.099023 2.037830 0.691482 6 7 0 1.536901 -1.035416 0.247048 7 7 0 -1.809552 2.731367 -0.433523 8 7 0 -3.459842 3.749820 0.707991 9 7 0 8.612172 1.017436 -1.643652 10 6 0 -1.548992 -0.227377 -0.153787 11 6 0 -0.892899 -1.582428 0.254263 12 6 0 -1.400884 0.801084 0.990615 13 6 0 -3.031320 -0.457729 -0.478491 14 6 0 -0.803449 -2.536942 -0.940218 15 6 0 0.470510 -1.411109 0.874465 16 6 0 -3.957855 -0.859284 0.478597 17 6 0 -3.517296 -0.278525 -1.772414 18 6 0 2.641097 -0.992001 1.073310 19 6 0 -5.295856 -1.076203 0.211075 20 6 0 -4.853221 -0.484079 -2.093818 21 6 0 -3.086810 2.660110 1.352030 22 6 0 2.395863 -1.350541 2.367408 23 6 0 -5.720542 -0.879300 -1.091544 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652981 3.745241 -0.378284 26 6 0 5.119436 -0.637638 1.247370 27 6 0 3.985957 -0.089375 -0.805805 28 6 0 6.322551 -0.229860 0.699575 29 6 0 5.185190 0.320033 -1.363223 30 6 0 6.361199 0.252943 -0.611901 31 6 0 7.606800 0.676022 -1.183742 32 1 0 -1.543583 -2.021503 1.015015 33 1 0 -0.341146 1.025302 1.121040 34 1 0 -1.805786 0.414221 1.924121 35 1 0 -0.140025 -2.123281 -1.698992 36 1 0 -1.788610 -2.697629 -1.382203 37 1 0 -0.408845 -3.503377 -0.619127 38 1 0 -1.035540 1.201915 -1.363740 39 1 0 -2.814128 0.022693 -2.538477 40 1 0 -5.978576 -1.386717 0.991356 41 1 0 -5.223752 -0.343243 -3.101748 42 1 0 -3.491573 2.291190 2.283635 43 1 0 3.081598 -1.391245 3.199721 44 1 0 -2.680976 4.504528 -1.146557 45 1 0 5.108596 -1.019366 2.261948 46 1 0 3.068361 -0.041317 -1.378732 47 1 0 7.236036 -0.286072 1.280171 48 1 0 5.216743 0.693671 -2.380227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415987 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629862 4.257931 6.293239 0.000000 5 N 5.098619 3.575244 6.179237 2.942916 0.000000 6 N 2.557510 5.299353 8.704129 3.122245 4.781455 7 N 5.972403 4.704378 6.520913 2.794750 1.352932 8 N 7.172562 4.918224 6.351561 4.797428 2.187009 9 N 9.349651 12.790719 15.768205 9.512662 11.010166 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691021 2.935884 6.377607 2.405900 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118979 6.393308 2.803601 5.026878 15 C 1.748577 4.124724 7.823435 3.031550 4.304783 16 C 5.218951 1.355860 3.584093 3.730771 3.448746 17 C 6.256454 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222277 9.962091 4.401701 5.638653 19 C 6.514862 2.335384 2.342224 4.862635 4.488623 20 C 7.391053 4.105140 2.351971 4.136255 4.658704 21 C 5.970948 3.764675 6.074135 4.212979 1.341372 22 C 1.717605 5.978141 10.132126 5.149387 5.873141 23 C 7.476083 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597603 11.121872 5.186149 6.576429 25 C 7.105454 5.327737 6.582118 4.035829 2.089622 26 C 4.709789 8.687751 12.422322 6.556203 7.718374 27 C 4.970124 8.011258 11.059078 4.883556 6.617693 28 C 6.082374 9.956501 13.524234 7.469596 8.721548 29 C 6.287467 9.370215 12.278949 6.048471 7.760954 30 C 6.764311 10.267096 13.463100 7.255034 8.744141 31 C 8.194885 11.660127 14.726885 8.480750 9.978677 32 H 2.772961 2.341068 6.045165 3.301370 4.109912 33 H 3.318795 3.870903 7.431225 2.584764 2.073611 34 H 3.408552 2.281848 6.347067 3.351357 2.059488 35 H 4.370564 4.965086 6.959025 2.509497 5.183328 36 H 4.781770 3.951892 5.468818 3.085939 5.178909 37 H 3.809016 4.631953 7.075534 3.833852 5.939644 38 H 5.231708 4.594307 6.399426 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910526 2.573424 2.606446 5.833408 5.183472 41 H 8.348627 5.187932 2.590097 4.760245 5.460955 42 H 5.864589 3.388158 6.100488 4.883944 2.130337 43 H 2.453821 6.789142 11.090146 6.193768 6.699899 44 H 8.045479 6.330037 7.073702 4.634141 3.130760 45 H 4.441693 8.666972 12.657843 7.060158 7.985148 46 H 4.893055 7.386584 10.135367 3.942131 5.942264 47 H 6.784520 10.817282 14.517733 8.512139 9.637967 48 H 7.108815 9.843575 12.398718 6.192866 8.047521 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933858 2.250278 0.000000 9 N 7.605815 10.630819 12.598796 0.000000 10 C 3.215016 2.983339 4.495787 10.344975 0.000000 11 C 2.490622 4.463422 5.935312 10.035325 1.559848 12 C 3.543474 2.433346 3.607523 10.356035 1.545744 13 C 4.661413 3.415417 4.392589 11.794262 1.534859 14 C 3.023478 5.387400 7.021139 10.088723 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502453 4.282517 4.641603 12.885326 2.569404 17 C 5.495090 3.710589 4.731096 12.199184 2.548880 18 C 1.379797 5.995189 7.735617 6.861010 4.432523 19 C 6.832973 5.202636 5.187328 14.186493 3.859096 20 C 6.827685 4.728593 5.264744 13.556327 3.840253 21 C 6.021346 2.196512 1.319623 12.187645 3.601382 22 C 2.309339 6.495591 7.940820 7.767781 4.814541 23 C 7.381510 5.363372 5.456908 14.468211 4.325069 24 C 2.456619 6.692318 8.566933 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659578 4.129272 26 C 3.740779 7.885840 9.651151 4.826644 6.826382 27 C 2.828670 6.456246 8.512985 4.829998 5.574929 28 C 4.874028 8.728338 10.560925 3.505542 7.917665 29 C 4.211916 7.456896 9.528375 3.508449 6.863789 30 C 5.066707 8.540233 10.508240 2.591493 7.937991 31 C 6.466827 9.667210 11.640337 1.157089 9.257724 32 H 3.324383 4.975820 6.088882 10.928999 2.141265 33 H 2.921897 2.735606 4.161715 9.370459 2.157146 34 H 4.010932 3.305702 3.916771 11.028451 2.189815 35 H 2.789732 5.287376 7.162964 9.298823 2.822640 36 H 4.059117 5.511301 6.980796 11.047459 2.769218 37 H 3.259911 6.392845 7.979892 10.142296 3.499807 38 H 3.770642 1.950288 4.081804 9.653535 1.941776 39 H 5.273538 3.574482 4.984774 11.504372 2.711062 40 H 7.560410 6.030726 5.727855 15.020425 4.719813 41 H 7.576276 5.313136 5.863330 13.978923 4.712511 42 H 6.363926 3.225817 2.147385 12.788538 4.007222 43 H 3.351265 7.356612 8.685027 7.736101 5.834635 44 H 7.100958 2.100451 2.148387 11.829713 4.965673 45 H 4.100864 8.318313 9.928647 5.628261 7.126465 46 H 2.444743 5.689924 7.832277 5.650220 4.780696 47 H 5.840291 9.688362 11.446292 3.484483 8.901483 48 H 4.840822 7.570382 9.703621 3.489457 7.181959 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480139 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814054 20 C 4.733287 4.804582 2.435015 4.684623 6.165403 21 C 4.900762 2.535537 3.615910 6.121887 5.427469 22 C 3.916007 4.576061 6.192784 4.752214 2.437116 23 C 5.060803 5.081194 2.790246 5.191193 6.517449 24 C 4.939407 5.530791 7.036632 5.330403 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166608 6.682096 8.333414 6.593441 4.727560 27 C 5.211160 5.747878 7.034558 5.380248 4.114445 28 C 7.354622 7.797371 9.430518 7.667557 5.972631 29 C 6.571057 7.010587 8.300525 6.648687 5.498392 30 C 7.532646 7.944712 9.420312 7.695676 6.299093 31 C 8.911415 9.267245 10.721584 9.006371 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579860 34 H 2.758332 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168413 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742484 3.769919 3.755747 39 H 3.750591 3.880419 2.126387 3.626155 4.949021 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617355 5.715876 3.420722 5.387356 7.026750 42 H 5.086883 2.874596 3.923994 6.397665 5.602757 43 H 4.950646 5.457022 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353406 6.877765 8.607187 6.892690 4.856996 46 H 4.553381 5.128118 6.179801 4.627240 3.701629 47 H 8.295336 8.709887 10.418299 8.638857 6.870418 48 H 7.031990 7.427456 8.542416 6.982349 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729308 4.310805 6.798862 4.487950 4.987985 22 C 6.646705 7.297451 1.365057 7.992971 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798467 1.474481 9.249584 9.165305 25 C 4.861954 4.345265 7.250920 5.529779 5.066681 26 C 9.112484 9.156484 2.509589 10.475904 10.518603 27 C 8.083725 7.567623 2.480818 9.389352 8.941244 28 C 10.302027 10.145722 3.778048 11.659431 11.522393 29 C 9.400977 8.732638 3.759061 10.690193 10.097032 30 C 10.435954 9.960618 4.269542 11.761414 11.335894 31 C 11.783963 11.180483 5.703928 13.095585 12.546959 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489984 3.600772 5.458343 5.742156 34 H 2.888383 4.132012 4.740897 4.163710 5.122268 35 H 4.573337 3.848958 4.086574 5.597082 5.005705 36 H 3.398192 2.998780 5.344250 4.179513 3.846822 37 H 4.559791 4.625171 4.298081 5.519355 5.571656 38 H 4.022769 2.918531 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660748 4.801628 7.060728 4.346295 5.358946 43 H 7.565805 8.337006 2.207954 8.900168 9.581537 44 H 5.748220 4.895786 7.966435 6.310731 5.522875 45 H 9.241564 9.551488 2.739008 10.604807 10.885634 46 H 7.313444 6.601676 2.664370 8.576631 7.966106 47 H 11.237184 11.178214 4.653450 12.602206 12.552814 48 H 9.734362 8.808975 4.626269 10.970963 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868480 0.000000 23 C 5.043314 8.835296 0.000000 24 C 7.775662 2.538227 9.791868 0.000000 25 C 2.087990 7.680927 5.595091 7.925377 0.000000 26 C 8.844692 3.029944 11.092072 1.398755 9.069887 27 C 7.889231 3.766726 9.742780 1.398227 7.678708 28 C 9.864771 4.410949 12.192866 2.419302 9.875393 29 C 9.015240 4.948614 10.974844 2.418631 8.610406 30 C 9.945671 5.212613 12.144156 2.795255 9.669859 31 C 11.167813 6.623555 13.418106 4.229659 10.739272 32 H 4.940914 4.218814 4.815518 5.690457 6.035510 33 H 3.203845 3.832660 6.120534 4.605625 3.871772 34 H 2.648080 4.578727 5.108106 5.994940 4.136968 35 H 6.393208 4.854222 5.749666 4.886783 6.519108 36 H 6.153594 5.777893 4.341762 6.391554 6.577656 37 H 7.003251 4.628227 5.943323 5.360816 7.591878 38 H 3.702627 5.675476 5.133691 5.598721 3.171080 39 H 4.708117 7.286803 3.369637 7.427936 4.306944 40 H 4.986903 8.486817 2.159289 9.959132 6.266776 41 H 5.781244 9.433178 2.138943 9.846519 5.544530 42 H 1.080659 6.923231 5.139275 8.155107 3.146953 43 H 7.607674 1.079181 9.805851 2.942459 8.489464 44 H 3.132015 8.509058 6.182847 8.500624 1.080530 45 H 9.029462 2.734907 11.337361 2.159061 9.482320 46 H 7.255405 4.024909 8.833432 2.140989 6.933446 47 H 10.735284 5.073702 13.185214 3.402323 10.807156 48 H 9.313733 5.888651 11.124709 3.401640 8.674815 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709579 4.866114 6.793963 6.099948 6.965706 34 H 7.037265 6.422647 8.245255 7.725882 8.553191 35 H 6.208874 4.685967 7.148640 5.868598 7.006720 36 H 7.673286 6.362457 8.730099 7.598720 8.701646 37 H 6.500628 5.568173 7.600433 6.816552 7.742319 38 H 6.934377 5.214802 7.774880 6.282930 7.495170 39 H 8.815334 7.018253 9.696787 8.090657 9.378238 40 H 11.126209 10.208076 12.358851 11.536322 12.551055 41 H 11.224216 9.494975 12.156481 10.573953 11.864479 42 H 9.154308 8.433576 10.255827 9.616198 10.469752 43 H 2.921024 4.307780 4.254800 5.307922 5.290331 44 H 9.644645 8.103582 10.338575 8.912548 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282745 3.277211 0.000000 34 H 9.915852 2.613040 1.778631 0.000000 35 H 8.253173 3.057151 4.231619 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540449 1.774279 37 H 9.057413 2.480725 4.851978 4.875154 1.772862 38 H 8.660197 4.038193 2.586021 3.467530 3.459952 39 H 10.528907 4.291892 4.529120 4.591822 3.529981 40 H 13.912167 4.480255 6.133128 4.639569 6.470640 41 H 13.013097 5.771303 6.598839 6.124997 5.566016 42 H 11.739053 4.899326 3.588773 2.548361 6.825083 43 H 6.630671 5.153878 4.677156 5.364083 5.908648 44 H 10.977120 6.968152 4.766740 5.188991 7.119653 45 H 4.581282 6.841827 5.931444 7.069511 6.667510 46 H 4.598915 5.560682 4.360192 5.905393 3.838083 47 H 2.670947 8.953420 7.691470 9.091734 8.164375 48 H 2.672875 8.037527 6.577156 8.241445 6.090505 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128708 4.680007 2.435969 0.000000 40 H 4.990800 6.172180 6.056492 4.945695 0.000000 41 H 4.505571 6.271617 4.790542 2.501493 4.290932 42 H 6.420808 7.176786 4.530117 5.371944 4.624086 43 H 6.813192 5.588192 6.670868 8.347798 9.325430 44 H 7.261054 8.340702 3.696198 4.694892 7.081780 45 H 7.979214 6.701721 7.471955 9.321992 11.165784 46 H 5.535899 4.965262 4.288106 5.996064 9.448518 47 H 9.713294 8.508971 8.810411 10.755613 13.263514 48 H 7.846779 7.236292 6.354731 8.060406 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240435 0.000000 43 H 10.477865 7.589870 0.000000 44 H 5.812862 4.161989 9.319738 0.000000 45 H 11.661209 9.215377 2.264163 10.139464 0.000000 46 H 8.474614 7.866782 4.773334 7.333040 4.286454 47 H 13.207982 11.078394 4.708019 11.277676 2.455119 48 H 10.516640 10.006920 6.327838 8.855424 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993254597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000001010 -0.000000694 2 9 0.000000113 -0.000000853 -0.000000232 3 9 0.000000012 0.000000202 -0.000000064 4 8 -0.000000071 0.000000410 0.000000103 5 7 -0.000000022 -0.000000419 0.000000797 6 7 0.000000145 -0.000000093 -0.000000535 7 7 -0.000000212 0.000000058 0.000001084 8 7 -0.000000301 -0.000000338 0.000001624 9 7 0.000000054 0.000001085 -0.000000035 10 6 0.000000032 0.000000006 0.000000050 11 6 0.000000077 -0.000000178 -0.000000422 12 6 0.000000005 -0.000000522 0.000000446 13 6 0.000000081 0.000000064 -0.000000089 14 6 0.000000097 0.000000303 -0.000000935 15 6 0.000000047 -0.000000271 -0.000000434 16 6 -0.000000014 -0.000000402 0.000000012 17 6 -0.000000118 0.000000512 0.000000024 18 6 0.000000083 -0.000000304 -0.000000551 19 6 0.000000087 -0.000000344 -0.000000100 20 6 -0.000000072 0.000000590 0.000000095 21 6 -0.000000026 -0.000000584 0.000001280 22 6 0.000000139 -0.000000751 -0.000000578 23 6 -0.000000017 0.000000187 -0.000000139 24 6 -0.000000011 -0.000000013 -0.000000350 25 6 -0.000000096 -0.000000051 0.000001756 26 6 0.000000142 -0.000000277 -0.000000381 27 6 0.000000015 0.000000511 -0.000000257 28 6 0.000000134 0.000000008 -0.000000399 29 6 0.000000005 0.000000813 -0.000000044 30 6 0.000000050 0.000000564 -0.000000232 31 6 -0.000000564 0.000000671 0.000000184 32 1 0.000000158 -0.000000440 -0.000000719 33 1 -0.000000034 -0.000000456 0.000000464 34 1 0.000000069 -0.000000836 0.000000268 35 1 0.000000019 0.000000638 -0.000000801 36 1 0.000000073 0.000000462 -0.000000916 37 1 0.000000112 0.000000234 -0.000001288 38 1 -0.000000146 0.000000507 0.000000558 39 1 -0.000000123 0.000000843 0.000000178 40 1 0.000000093 -0.000000673 -0.000000225 41 1 -0.000000126 0.000000957 0.000000134 42 1 0.000000026 -0.000001031 0.000001086 43 1 0.000000208 -0.000001107 -0.000000607 44 1 -0.000000260 0.000000293 0.000001899 45 1 0.000000162 -0.000000656 -0.000000625 46 1 -0.000000038 0.000000724 -0.000000093 47 1 0.000000031 -0.000000216 -0.000000405 48 1 -0.000000186 0.000001183 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000054 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= -1.46D-11 DEPred=-2.74D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.76845380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 -0.00000 1.87617 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.973425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739648 -1.759713 2.566671 2 9 0 -3.543440 -1.055021 1.754648 3 9 0 -7.013415 -1.082256 -1.381394 4 8 0 -0.862333 0.244469 -1.287221 5 7 0 -2.099021 2.037828 0.691471 6 7 0 1.536901 -1.035426 0.247047 7 7 0 -1.809561 2.731354 -0.433544 8 7 0 -3.459814 3.749837 0.707993 9 7 0 8.612169 1.017450 -1.643641 10 6 0 -1.548993 -0.227384 -0.153791 11 6 0 -0.892899 -1.582434 0.254262 12 6 0 -1.400883 0.801081 0.990607 13 6 0 -3.031322 -0.457736 -0.478492 14 6 0 -0.803448 -2.536950 -0.940218 15 6 0 0.470508 -1.411110 0.874465 16 6 0 -3.957855 -0.859290 0.478598 17 6 0 -3.517300 -0.278533 -1.772414 18 6 0 2.641094 -0.991998 1.073312 19 6 0 -5.295857 -1.076208 0.211079 20 6 0 -4.853226 -0.484086 -2.093815 21 6 0 -3.086786 2.660127 1.352032 22 6 0 2.395856 -1.350520 2.367415 23 6 0 -5.720546 -0.879305 -1.091539 24 6 0 3.935179 -0.570504 0.506055 25 6 0 -2.652975 3.745239 -0.378298 26 6 0 5.119439 -0.637674 1.247360 27 6 0 3.985950 -0.089339 -0.805791 28 6 0 6.322554 -0.229893 0.699566 29 6 0 5.185183 0.320071 -1.363207 30 6 0 6.361197 0.252948 -0.611895 31 6 0 7.606797 0.676031 -1.183733 32 1 0 -1.543583 -2.021509 1.015014 33 1 0 -0.341146 1.025297 1.121031 34 1 0 -1.805787 0.414222 1.924114 35 1 0 -0.140024 -2.123288 -1.698992 36 1 0 -1.788609 -2.697638 -1.382203 37 1 0 -0.408843 -3.503384 -0.619126 38 1 0 -1.035546 1.201903 -1.363751 39 1 0 -2.814134 0.022684 -2.538480 40 1 0 -5.978575 -1.386720 0.991363 41 1 0 -5.223759 -0.343250 -3.101744 42 1 0 -3.491537 2.291220 2.283649 43 1 0 3.081588 -1.391207 3.199730 44 1 0 -2.680974 4.504521 -1.146576 45 1 0 5.108602 -1.019436 2.261925 46 1 0 3.068350 -0.041256 -1.378710 47 1 0 7.236043 -0.286133 1.280153 48 1 0 5.216732 0.693737 -2.380200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415973 0.000000 3 F 8.726749 4.677203 0.000000 4 O 4.629856 4.257931 6.293240 0.000000 5 N 5.098601 3.575249 6.179236 2.942916 0.000000 6 N 2.557510 5.299350 8.704131 3.122248 4.781456 7 N 5.972390 4.704376 6.520900 2.794745 1.352932 8 N 7.172538 4.918246 6.351594 4.797436 2.187009 9 N 9.349649 12.790713 15.768209 9.512661 11.010155 10 C 3.871282 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091067 6.355018 2.390539 3.840856 12 C 3.691005 2.935886 6.377606 2.405900 1.451351 13 C 5.018802 2.367685 4.130656 2.419017 2.909612 14 C 3.909413 4.118978 6.393314 2.803599 5.026879 15 C 1.748577 4.124719 7.823436 3.031550 4.304781 16 C 5.218941 1.355860 3.584093 3.730771 3.448749 17 C 6.256450 3.611618 3.608557 2.749144 3.667121 18 C 2.536731 6.222271 9.962091 4.401700 5.638646 19 C 6.514854 2.335384 2.342223 4.862635 4.488625 20 C 7.391048 4.105140 2.351971 4.136256 4.658703 21 C 5.970924 3.764698 6.074163 4.212986 1.341372 22 C 1.717605 5.978131 10.132123 5.149383 5.873126 23 C 7.476077 3.587680 1.340416 4.990330 4.980385 24 C 3.983939 7.597598 11.121873 5.186149 6.576423 25 C 7.105436 5.327746 6.582123 4.035831 2.089622 26 C 4.709790 8.687750 12.422324 6.556208 7.718386 27 C 4.970123 8.011249 11.059079 4.883549 6.617666 28 C 6.082373 9.956499 13.524237 7.469601 8.721556 29 C 6.287465 9.370206 12.278951 6.048466 7.760928 30 C 6.764311 10.267091 13.463103 7.255034 8.744132 31 C 8.194883 11.660121 14.726888 8.480750 9.978666 32 H 2.772962 2.341065 6.045165 3.301370 4.109916 33 H 3.318776 3.870902 7.431223 2.584764 2.073612 34 H 3.408535 2.281848 6.347063 3.351357 2.059488 35 H 4.370571 4.965085 6.959031 2.509493 5.183326 36 H 4.781777 3.951894 5.468826 3.085936 5.178911 37 H 3.809031 4.631953 7.075541 3.833849 5.939646 38 H 5.231701 4.594307 6.399422 0.975981 2.460424 39 H 6.470616 4.486010 4.493740 2.329027 3.873600 40 H 6.910517 2.573424 2.606447 5.833408 5.183474 41 H 8.348624 5.187932 2.590097 4.760247 5.460953 42 H 5.864562 3.388194 6.100533 4.883955 2.130338 43 H 2.453822 6.789130 11.090141 6.193761 6.699877 44 H 8.045464 6.330043 7.073701 4.634143 3.130760 45 H 4.441693 8.666974 12.657844 7.060167 7.985175 46 H 4.893053 7.386570 10.135367 3.942116 5.942218 47 H 6.784520 10.817282 14.517737 8.512146 9.637985 48 H 7.108813 9.843564 12.398720 6.192857 8.047483 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933857 2.250278 0.000000 9 N 7.605815 10.630816 12.598765 0.000000 10 C 3.215018 2.983335 4.495798 10.344974 0.000000 11 C 2.490622 4.463419 5.935321 10.035325 1.559848 12 C 3.543475 2.433347 3.607524 10.356027 1.545744 13 C 4.661415 3.415408 4.392610 11.794262 1.534859 14 C 3.023475 5.387393 7.021152 10.088726 2.551156 15 C 1.293053 4.906079 6.489262 8.861456 2.556737 16 C 5.502452 4.282510 4.641629 12.885323 2.569404 17 C 5.495094 3.710575 4.731119 12.199188 2.548880 18 C 1.379797 5.995189 7.735602 6.861010 4.432521 19 C 6.832974 5.202627 5.187359 14.186493 3.859096 20 C 6.827689 4.728578 5.264773 13.556332 3.840253 21 C 6.021344 2.196512 1.319623 12.187617 3.601393 22 C 2.309339 6.495583 7.940793 7.767779 4.814535 23 C 7.381512 5.363359 5.456939 14.468214 4.325069 24 C 2.456619 6.692320 8.566916 5.386745 5.534372 25 C 6.387556 1.319986 1.353158 11.659563 4.129275 26 C 3.740777 7.885862 9.651152 4.826643 6.826386 27 C 2.828673 6.456223 8.512944 4.829998 5.574922 28 C 4.874027 8.728357 10.560920 3.505541 7.917669 29 C 4.211918 7.456876 9.528333 3.508449 6.863783 30 C 5.066707 8.540233 10.508215 2.591493 7.937990 31 C 6.466828 9.667209 11.640309 1.157089 9.257723 32 H 3.324382 4.975819 6.088895 10.928999 2.141266 33 H 2.921897 2.735613 4.161707 9.370449 2.157145 34 H 4.010934 3.305702 3.916769 11.028444 2.189815 35 H 2.789729 5.287368 7.162973 9.298826 2.822639 36 H 4.059116 5.511292 6.980815 11.047461 2.769218 37 H 3.259906 6.392840 7.979905 10.142299 3.499807 38 H 3.770649 1.950283 4.081810 9.653536 1.941776 39 H 5.273544 3.574467 4.984793 11.504377 2.711062 40 H 7.560409 6.030719 5.727886 15.020422 4.719813 41 H 7.576281 5.313119 5.863358 13.978930 4.712511 42 H 6.363922 3.225818 2.147385 12.788503 4.007238 43 H 3.351265 7.356597 8.684988 7.736097 5.834627 44 H 7.100962 2.100451 2.148386 11.829701 4.965675 45 H 4.100859 8.318351 9.928667 5.628262 7.126472 46 H 2.444749 5.689878 7.832218 5.650220 4.780682 47 H 5.840288 9.688391 11.446299 3.484483 8.901489 48 H 4.840826 7.570346 9.703562 3.489456 7.181949 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082166 0.000000 15 C 1.507608 2.899894 3.873271 2.486675 0.000000 16 C 3.157090 3.091455 1.391305 3.844200 4.480136 17 C 3.563012 3.644046 1.393744 3.627395 4.918467 18 C 3.675400 4.422618 5.905068 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862201 5.814053 20 C 4.733289 4.804580 2.435015 4.684628 6.165404 21 C 4.900771 2.535537 3.615932 6.121899 5.427466 22 C 3.916007 4.576048 6.192779 4.752220 2.437116 23 C 5.060804 5.081192 2.790246 5.191198 6.517449 24 C 4.939407 5.530787 7.036632 5.330403 3.584172 25 C 5.646423 3.479899 4.221159 6.572853 6.157394 26 C 6.166605 6.682106 8.333417 6.593431 4.727559 27 C 5.211162 5.747857 7.034553 5.380260 4.114446 28 C 7.354619 7.797378 9.430521 7.667549 5.972630 29 C 6.571059 7.010569 8.300521 6.648698 5.498393 30 C 7.532647 7.944706 9.420312 7.695678 6.299093 31 C 8.911416 9.267238 10.721584 9.006373 7.714853 32 H 1.093124 2.826301 2.624750 2.153234 2.109243 33 H 2.802852 1.091021 3.463367 4.141506 2.579856 34 H 2.758333 1.088596 2.834566 4.233025 3.100826 35 H 2.162070 4.168410 3.552927 1.089488 2.739092 36 H 2.173475 4.245185 2.716282 1.091656 3.442574 37 H 2.164986 4.701468 4.021585 1.092158 2.716925 38 H 3.223483 2.416016 2.742482 3.769916 3.755749 39 H 3.750594 3.880417 2.126387 3.626159 4.949024 40 H 5.142540 5.073632 3.421957 5.642338 6.450189 41 H 5.617357 5.715874 3.420722 5.387362 7.026752 42 H 5.086897 2.874596 3.924026 6.397684 5.602754 43 H 4.950647 5.457005 7.195023 5.791839 3.496426 44 H 6.496966 4.463367 5.019270 7.290404 7.000796 45 H 6.353401 6.877786 8.607192 6.892670 4.856992 46 H 4.553385 5.128083 6.179793 4.627264 3.701632 47 H 8.295333 8.709900 10.418304 8.638844 6.870416 48 H 7.031994 7.427428 8.542410 6.982367 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627022 6.821510 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749504 1.389334 8.151901 2.420551 0.000000 21 C 3.729335 4.310827 6.798846 4.487980 4.988010 22 C 6.646698 7.297449 1.365057 7.992965 8.555845 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798469 1.474481 9.249582 9.165307 25 C 4.861961 4.345268 7.250914 5.529786 5.066684 26 C 9.112485 9.156488 2.509588 10.475904 10.518606 27 C 8.083719 7.567623 2.480818 9.389349 8.941245 28 C 10.302028 10.145727 3.778047 11.659432 11.522398 29 C 9.400972 8.732639 3.759061 10.690190 10.097035 30 C 10.435952 9.960622 4.269541 11.761414 11.335898 31 C 11.783961 11.180486 5.703927 13.095584 12.546964 32 H 2.732619 3.834486 4.309850 3.952147 4.793978 33 H 4.128556 4.489984 3.600765 5.458342 5.742155 34 H 2.888381 4.132010 4.740893 4.163707 5.122265 35 H 4.573339 3.848962 4.086575 5.597085 5.005711 36 H 3.398196 2.998785 5.344251 4.179519 3.846828 37 H 4.559794 4.625175 4.298083 5.519359 5.571661 38 H 4.022767 2.918527 4.926475 5.081351 4.236772 39 H 3.344956 1.082604 6.620735 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832448 2.164096 8.927927 3.393703 1.083075 42 H 3.660789 4.801660 7.060708 4.346342 5.358984 43 H 7.565795 8.337001 2.207954 8.900160 9.581533 44 H 5.748224 4.895786 7.966431 6.310734 5.522874 45 H 9.241567 9.551493 2.739006 10.604809 10.885637 46 H 7.313435 6.601673 2.664370 8.576625 7.966105 47 H 11.237186 11.178220 4.653449 12.602208 12.552819 48 H 9.734355 8.808974 4.626268 10.970960 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868454 0.000000 23 C 5.043343 8.835292 0.000000 24 C 7.775645 2.538227 9.791869 0.000000 25 C 2.087990 7.680911 5.595097 7.925371 0.000000 26 C 8.844692 3.029946 11.092074 1.398755 9.069901 27 C 7.889193 3.766723 9.742780 1.398227 7.678676 28 C 9.864766 4.410949 12.192869 2.419302 9.875403 29 C 9.015202 4.948611 10.974845 2.418631 8.610374 30 C 9.945648 5.212612 12.144158 2.795255 9.669848 31 C 11.167787 6.623554 13.418109 4.229659 10.739259 32 H 4.940928 4.218815 4.815518 5.690456 6.035515 33 H 3.203837 3.832644 6.120533 4.605620 3.871773 34 H 2.648079 4.578716 5.108102 5.994937 4.136967 35 H 6.393216 4.854227 5.749671 4.886783 6.519108 36 H 6.153613 5.777899 4.341768 6.391554 6.577660 37 H 7.003264 4.628238 5.943328 5.360815 7.591881 38 H 3.702632 5.675472 5.133688 5.598724 3.171081 39 H 4.708134 7.286803 3.369637 7.427940 4.306945 40 H 4.986932 8.486809 2.159289 9.959129 6.266784 41 H 5.781267 9.433177 2.138943 9.846523 5.544532 42 H 1.080659 6.923199 5.139319 8.155085 3.146953 43 H 7.607636 1.079182 9.805845 2.942457 8.489439 44 H 3.132015 8.509044 6.182847 8.500621 1.080530 45 H 9.029478 2.734910 11.337363 2.159060 9.482351 46 H 7.255351 4.024906 8.833429 2.140990 6.933392 47 H 10.735288 5.073703 13.185218 3.402322 10.807178 48 H 9.313681 5.888647 11.124709 3.401640 8.674766 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809173 6.133869 8.073754 7.511007 8.384840 33 H 5.709590 4.866088 6.793970 6.099925 6.965698 34 H 7.037275 6.422630 8.245261 7.725866 8.553185 35 H 6.208863 4.685980 7.148632 5.868610 7.006721 36 H 7.673276 6.362468 8.730091 7.598730 8.701647 37 H 6.500612 5.568191 7.600421 6.816567 7.742320 38 H 6.934391 5.214791 7.774892 6.282921 7.495172 39 H 8.815341 7.018255 9.696794 8.090660 9.378243 40 H 11.126208 10.208071 12.358850 11.536318 12.551053 41 H 11.224221 9.494978 12.156486 10.573958 11.864485 42 H 9.154301 8.433535 10.255814 9.616156 10.469723 43 H 2.921027 4.307776 4.254801 5.307917 5.290328 44 H 9.644664 8.103552 10.338590 8.912518 10.006129 45 H 1.084067 3.396514 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282736 3.277213 0.000000 34 H 9.915846 2.613044 1.778631 0.000000 35 H 8.253176 3.057150 4.231615 4.726586 0.000000 36 H 9.984722 2.502767 4.713977 4.540452 1.774279 37 H 9.057416 2.480726 4.851977 4.875157 1.772862 38 H 8.660198 4.038194 2.586024 3.467531 3.459948 39 H 10.528913 4.291893 4.529120 4.591820 3.529986 40 H 13.912165 4.480253 6.133127 4.639566 6.470643 41 H 13.013104 5.771304 6.598838 6.124994 5.566024 42 H 11.739020 4.899346 3.588761 2.548360 6.825097 43 H 6.630667 5.153879 4.677135 5.364066 5.908655 44 H 10.977110 6.968156 4.766743 5.188991 7.119652 45 H 4.581282 6.841821 5.931469 7.069531 6.667490 46 H 4.598915 5.560687 4.360149 5.905363 3.838111 47 H 2.670946 8.953416 7.691486 9.091747 8.164362 48 H 2.672874 8.037531 6.577123 8.241421 6.090526 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971632 4.804888 0.000000 39 H 3.128711 4.680011 2.435964 0.000000 40 H 4.990806 6.172184 6.056490 4.945695 0.000000 41 H 4.505577 6.271623 4.790538 2.501493 4.290932 42 H 6.420836 7.176805 4.530125 5.371969 4.624133 43 H 6.813200 5.588207 6.670860 8.347795 9.325420 44 H 7.261056 8.340703 3.696199 4.694890 7.081784 45 H 7.979195 6.701690 7.471976 9.321998 11.165784 46 H 5.535921 4.965296 4.288079 5.996063 9.448511 47 H 9.713281 8.508951 8.810429 10.755621 13.263515 48 H 7.846797 7.236318 6.354713 8.060408 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240471 0.000000 43 H 10.477862 7.589825 0.000000 44 H 5.812858 4.161989 9.319716 0.000000 45 H 11.661212 9.215385 2.264173 10.139501 0.000000 46 H 8.474616 7.866729 4.773328 7.332987 4.286454 47 H 13.207988 11.078390 4.708021 11.277704 2.455120 48 H 10.516645 10.006867 6.327832 8.855375 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995068577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2991 293. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001223 -0.000000611 2 9 0.000000053 -0.000000840 -0.000000348 3 9 0.000000047 0.000000177 -0.000000064 4 8 -0.000000062 0.000000392 -0.000000012 5 7 0.000000024 -0.000000569 0.000000929 6 7 0.000000282 0.000000108 -0.000000893 7 7 -0.000000022 -0.000000094 0.000001117 8 7 -0.000000965 -0.000000524 0.000001345 9 7 0.000000121 0.000001043 -0.000000087 10 6 -0.000000005 0.000000107 -0.000000132 11 6 -0.000000057 -0.000000328 -0.000000294 12 6 -0.000000137 -0.000000404 0.000000608 13 6 0.000000028 0.000000041 -0.000000025 14 6 0.000000143 0.000000302 -0.000000913 15 6 -0.000000006 -0.000000145 -0.000000287 16 6 -0.000000214 -0.000000418 0.000000006 17 6 -0.000000048 0.000000470 0.000000096 18 6 -0.000000116 -0.000000418 -0.000000464 19 6 0.000000525 -0.000000339 0.000000206 20 6 -0.000000007 0.000000627 0.000000048 21 6 0.000000234 -0.000000505 0.000001297 22 6 0.000000086 -0.000000771 -0.000000500 23 6 -0.000000216 0.000000208 -0.000000273 24 6 -0.000000060 0.000000053 -0.000000363 25 6 0.000000030 0.000000353 0.000002069 26 6 0.000000159 -0.000000323 -0.000000075 27 6 -0.000000008 0.000000435 -0.000000424 28 6 0.000000288 -0.000000126 0.000000087 29 6 -0.000000320 0.000000839 -0.000000357 30 6 -0.000000016 0.000000550 -0.000000314 31 6 -0.000000373 0.000000817 0.000000128 32 1 0.000000176 -0.000000369 -0.000000803 33 1 -0.000000019 -0.000000477 0.000000464 34 1 0.000000144 -0.000000808 0.000000228 35 1 0.000000022 0.000000622 -0.000000837 36 1 0.000000117 0.000000499 -0.000000868 37 1 0.000000076 0.000000287 -0.000001253 38 1 -0.000000180 0.000000442 0.000000570 39 1 -0.000000128 0.000000839 0.000000149 40 1 0.000000031 -0.000000678 -0.000000243 41 1 -0.000000156 0.000000953 0.000000075 42 1 0.000000097 -0.000001032 0.000000950 43 1 0.000000130 -0.000001174 -0.000000661 44 1 -0.000000216 0.000000241 0.000001874 45 1 0.000000186 -0.000000513 -0.000000741 46 1 0.000000037 0.000000703 -0.000000072 47 1 0.000000069 -0.000000179 -0.000000378 48 1 -0.000000182 0.000001149 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000106 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= 6.46D-11 DEPred=-1.97D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.32949854D-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: 0.36609 0.63391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94769 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000013 0.000004 NO Predicted change in Energy=-3.304792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759730 2.566667 2 9 0 -3.543443 -1.055016 1.754649 3 9 0 -7.013411 -1.082255 -1.381400 4 8 0 -0.862332 0.244475 -1.287217 5 7 0 -2.099022 2.037830 0.691477 6 7 0 1.536900 -1.035419 0.247049 7 7 0 -1.809554 2.731363 -0.433531 8 7 0 -3.459832 3.749826 0.707989 9 7 0 8.612170 1.017442 -1.643648 10 6 0 -1.548992 -0.227379 -0.153788 11 6 0 -0.892899 -1.582429 0.254264 12 6 0 -1.400883 0.801084 0.990612 13 6 0 -3.031321 -0.457731 -0.478491 14 6 0 -0.803449 -2.536946 -0.940217 15 6 0 0.470509 -1.411109 0.874466 16 6 0 -3.957856 -0.859285 0.478598 17 6 0 -3.517297 -0.278529 -1.772414 18 6 0 2.641096 -0.992001 1.073311 19 6 0 -5.295856 -1.076204 0.211076 20 6 0 -4.853222 -0.484083 -2.093817 21 6 0 -3.086802 2.660117 1.352029 22 6 0 2.395861 -1.350535 2.367411 23 6 0 -5.720543 -0.879302 -1.091543 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652979 3.745240 -0.378290 26 6 0 5.119438 -0.637655 1.247365 27 6 0 3.985954 -0.089357 -0.805798 28 6 0 6.322553 -0.229876 0.699570 29 6 0 5.185186 0.320052 -1.363216 30 6 0 6.361198 0.252946 -0.611899 31 6 0 7.606798 0.676027 -1.183739 32 1 0 -1.543583 -2.021504 1.015016 33 1 0 -0.341146 1.025301 1.121036 34 1 0 -1.805786 0.414223 1.924118 35 1 0 -0.140025 -2.123285 -1.698991 36 1 0 -1.788610 -2.697633 -1.382201 37 1 0 -0.408845 -3.503380 -0.619124 38 1 0 -1.035542 1.201910 -1.363745 39 1 0 -2.814130 0.022688 -2.538479 40 1 0 -5.978576 -1.386717 0.991359 41 1 0 -5.223754 -0.343248 -3.101747 42 1 0 -3.491561 2.291201 2.283638 43 1 0 3.081595 -1.391234 3.199724 44 1 0 -2.680974 4.504525 -1.146566 45 1 0 5.108600 -1.019399 2.261937 46 1 0 3.068355 -0.041287 -1.378721 47 1 0 7.236040 -0.286101 1.280161 48 1 0 5.216737 0.693704 -2.380214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415984 0.000000 3 F 8.726753 4.677202 0.000000 4 O 4.629861 4.257931 6.293239 0.000000 5 N 5.098615 3.575245 6.179237 2.942916 0.000000 6 N 2.557510 5.299352 8.704129 3.122245 4.781454 7 N 5.972400 4.704377 6.520910 2.794749 1.352932 8 N 7.172557 4.918230 6.351572 4.797430 2.187009 9 N 9.349650 12.790717 15.768205 9.512661 11.010161 10 C 3.871288 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355017 2.390539 3.840855 12 C 3.691018 2.935885 6.377607 2.405900 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909611 14 C 3.909407 4.118978 6.393309 2.803601 5.026878 15 C 1.748577 4.124723 7.823435 3.031550 4.304783 16 C 5.218949 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222275 9.962091 4.401700 5.638651 19 C 6.514860 2.335384 2.342223 4.862635 4.488624 20 C 7.391052 4.105140 2.351971 4.136255 4.658705 21 C 5.970942 3.764682 6.074145 4.212981 1.341372 22 C 1.717605 5.978139 10.132125 5.149387 5.873137 23 C 7.476082 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597601 11.121872 5.186149 6.576426 25 C 7.105450 5.327740 6.582120 4.035829 2.089622 26 C 4.709789 8.687751 12.422322 6.556205 7.718380 27 C 4.970124 8.011254 11.059077 4.883552 6.617680 28 C 6.082373 9.956501 13.524235 7.469598 8.721552 29 C 6.287466 9.370211 12.278949 6.048468 7.760941 30 C 6.764311 10.267094 13.463100 7.255033 8.744136 31 C 8.194884 11.660124 14.726885 8.480749 9.978671 32 H 2.772962 2.341067 6.045165 3.301370 4.109913 33 H 3.318791 3.870903 7.431225 2.584764 2.073611 34 H 3.408548 2.281848 6.347067 3.351357 2.059488 35 H 4.370565 4.965086 6.959027 2.509496 5.183327 36 H 4.781772 3.951893 5.468820 3.085938 5.178910 37 H 3.809019 4.631953 7.075535 3.833851 5.939645 38 H 5.231707 4.594307 6.399425 0.975981 2.460424 39 H 6.470618 4.486010 4.493740 2.329026 3.873602 40 H 6.910524 2.573424 2.606447 5.833408 5.183473 41 H 8.348627 5.187932 2.590097 4.760246 5.460955 42 H 5.864582 3.388169 6.100503 4.883947 2.130337 43 H 2.453821 6.789139 11.090145 6.193766 6.699893 44 H 8.045476 6.330039 7.073702 4.634142 3.130760 45 H 4.441693 8.666975 12.657843 7.060163 7.985161 46 H 4.893054 7.386577 10.135366 3.942123 5.942241 47 H 6.784520 10.817283 14.517735 8.512142 9.637976 48 H 7.108814 9.843569 12.398717 6.192861 8.047502 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933857 2.250278 0.000000 9 N 7.605815 10.630816 12.598784 0.000000 10 C 3.215017 2.983338 4.495790 10.344974 0.000000 11 C 2.490622 4.463421 5.935315 10.035325 1.559848 12 C 3.543473 2.433346 3.607524 10.356031 1.545744 13 C 4.661413 3.415414 4.392595 11.794262 1.534859 14 C 3.023477 5.387398 7.021143 10.088725 2.551157 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502452 4.282515 4.641611 12.885324 2.569404 17 C 5.495091 3.710585 4.731103 12.199184 2.548880 18 C 1.379797 5.995189 7.735612 6.861010 4.432522 19 C 6.832973 5.202633 5.187338 14.186492 3.859096 20 C 6.827686 4.728589 5.264754 13.556328 3.840253 21 C 6.021345 2.196512 1.319623 12.187634 3.601385 22 C 2.309339 6.495590 7.940813 7.767780 4.814540 23 C 7.381510 5.363368 5.456918 14.468211 4.325069 24 C 2.456619 6.692319 8.566927 5.386745 5.534372 25 C 6.387553 1.319986 1.353158 11.659571 4.129273 26 C 3.740778 7.885850 9.651155 4.826643 6.826384 27 C 2.828671 6.456234 8.512967 4.829998 5.574925 28 C 4.874028 8.728346 10.560926 3.505541 7.917667 29 C 4.211917 7.456885 9.528357 3.508449 6.863786 30 C 5.066707 8.540232 10.508231 2.591493 7.937990 31 C 6.466827 9.667208 11.640326 1.157089 9.257723 32 H 3.324382 4.975819 6.088885 10.928999 2.141265 33 H 2.921896 2.735608 4.161713 9.370454 2.157146 34 H 4.010932 3.305702 3.916770 11.028447 2.189815 35 H 2.789731 5.287374 7.162967 9.298825 2.822640 36 H 4.059117 5.511298 6.980802 11.047460 2.769218 37 H 3.259910 6.392844 7.979896 10.142298 3.499807 38 H 3.770644 1.950287 4.081806 9.653535 1.941776 39 H 5.273539 3.574478 4.984780 11.504373 2.711062 40 H 7.560410 6.030724 5.727865 15.020423 4.719813 41 H 7.576277 5.313131 5.863340 13.978924 4.712511 42 H 6.363924 3.225817 2.147385 12.788524 4.007227 43 H 3.351265 7.356609 8.685017 7.736099 5.834633 44 H 7.100958 2.100451 2.148387 11.829707 4.965673 45 H 4.100862 8.318331 9.928660 5.628261 7.126469 46 H 2.444745 5.689901 7.832249 5.650219 4.780689 47 H 5.840290 9.688375 11.446299 3.484483 8.901486 48 H 4.840823 7.570363 9.703594 3.489456 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480138 17 C 3.563010 3.644048 1.393744 3.627392 4.918466 18 C 3.675400 4.422622 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733287 4.804581 2.435015 4.684624 6.165403 21 C 4.900765 2.535537 3.615917 6.121891 5.427468 22 C 3.916007 4.576058 6.192783 4.752216 2.437116 23 C 5.060803 5.081194 2.790246 5.191194 6.517449 24 C 4.939407 5.530789 7.036632 5.330403 3.584172 25 C 5.646421 3.479898 4.221155 6.572852 6.157395 26 C 6.166607 6.682101 8.333415 6.593436 4.727560 27 C 5.211161 5.747868 7.034555 5.380254 4.114446 28 C 7.354621 7.797374 9.430519 7.667553 5.972631 29 C 6.571058 7.010578 8.300522 6.648693 5.498392 30 C 7.532646 7.944709 9.420311 7.695677 6.299093 31 C 8.911415 9.267241 10.721583 9.006372 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579859 34 H 2.758332 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168412 3.552926 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755748 39 H 3.750592 3.880418 2.126387 3.626156 4.949022 40 H 5.142540 5.073632 3.421957 5.642336 6.450191 41 H 5.617355 5.715876 3.420722 5.387357 7.026751 42 H 5.086887 2.874596 3.924004 6.397671 5.602755 43 H 4.950646 5.457018 7.195028 5.791833 3.496425 44 H 6.496965 4.463366 5.019268 7.290404 7.000796 45 H 6.353404 6.877775 8.607190 6.892681 4.856995 46 H 4.553383 5.128101 6.179797 4.627252 3.701630 47 H 8.295335 8.709894 10.418301 8.638851 6.870417 48 H 7.031992 7.427442 8.542412 6.982358 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729317 4.310812 6.798857 4.487960 4.987994 22 C 6.646703 7.297451 1.365057 7.992969 8.555846 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798467 1.474481 9.249583 9.165305 25 C 4.861956 4.345267 7.250918 5.529782 5.066683 26 C 9.112485 9.156485 2.509589 10.475904 10.518604 27 C 8.083722 7.567622 2.480818 9.389350 8.941243 28 C 10.302028 10.145724 3.778048 11.659431 11.522395 29 C 9.400975 8.732637 3.759061 10.690191 10.097032 30 C 10.435953 9.960619 4.269541 11.761413 11.335895 31 C 11.783962 11.180483 5.703927 13.095584 12.546960 32 H 2.732619 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489984 3.600770 5.458343 5.742156 34 H 2.888383 4.132012 4.740896 4.163709 5.122267 35 H 4.573338 3.848959 4.086574 5.597083 5.005707 36 H 3.398193 2.998781 5.344250 4.179514 3.846823 37 H 4.559792 4.625172 4.298081 5.519356 5.571657 38 H 4.022768 2.918530 4.926474 5.081352 4.236774 39 H 3.344956 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393703 1.083075 42 H 3.660761 4.801639 7.060721 4.346311 5.358959 43 H 7.565802 8.337004 2.207954 8.900166 9.581536 44 H 5.748221 4.895786 7.966434 6.310732 5.522875 45 H 9.241566 9.551490 2.739007 10.604808 10.885635 46 H 7.313439 6.601673 2.664370 8.576628 7.966104 47 H 11.237185 11.178216 4.653450 12.602207 12.552816 48 H 9.734358 8.808973 4.626268 10.970961 10.142646 21 22 23 24 25 21 C 0.000000 22 C 6.868473 0.000000 23 C 5.043324 8.835295 0.000000 24 C 7.775656 2.538227 9.791868 0.000000 25 C 2.087990 7.680923 5.595094 7.925374 0.000000 26 C 8.844695 3.029945 11.092072 1.398755 9.069894 27 C 7.889214 3.766725 9.742779 1.398227 7.678693 28 C 9.864772 4.410949 12.192867 2.419302 9.875399 29 C 9.015223 4.948613 10.974844 2.418631 8.610390 30 C 9.945662 5.212612 12.144156 2.795255 9.669854 31 C 11.167802 6.623554 13.418106 4.229659 10.739266 32 H 4.940918 4.218814 4.815518 5.690457 6.035512 33 H 3.203843 3.832656 6.120534 4.605623 3.871772 34 H 2.648080 4.578724 5.108106 5.994939 4.136967 35 H 6.393211 4.854223 5.749667 4.886783 6.519108 36 H 6.153600 5.777894 4.341763 6.391554 6.577658 37 H 7.003255 4.628230 5.943324 5.360816 7.591879 38 H 3.702629 5.675476 5.133690 5.598722 3.171080 39 H 4.708123 7.286803 3.369637 7.427937 4.306945 40 H 4.986913 8.486815 2.159289 9.959131 6.266779 41 H 5.781252 9.433178 2.138943 9.846520 5.544532 42 H 1.080659 6.923222 5.139290 8.155100 3.146953 43 H 7.607663 1.079181 9.805849 2.942458 8.489458 44 H 3.132015 8.509055 6.182847 8.500623 1.080530 45 H 9.029473 2.734908 11.337363 2.159060 9.482336 46 H 7.255380 4.024907 8.833430 2.140989 6.933420 47 H 10.735289 5.073702 13.185216 3.402322 10.807167 48 H 9.313709 5.888649 11.124708 3.401640 8.674791 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073756 7.511006 8.384840 33 H 5.709584 4.866101 6.793966 6.099937 6.965702 34 H 7.037270 6.422638 8.245258 7.725874 8.553188 35 H 6.208869 4.685974 7.148636 5.868604 7.006721 36 H 7.673282 6.362462 8.730095 7.598725 8.701646 37 H 6.500621 5.568182 7.600428 6.816561 7.742320 38 H 6.934383 5.214796 7.774885 6.282924 7.495170 39 H 8.815337 7.018253 9.696789 8.090657 9.378239 40 H 11.126210 10.208074 12.358851 11.536320 12.551054 41 H 11.224218 9.494975 12.156482 10.573953 11.864480 42 H 9.154308 8.433558 10.255824 9.616180 10.469741 43 H 2.921025 4.307779 4.254801 5.307920 5.290330 44 H 9.644654 8.103568 10.338582 8.912532 10.006132 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282740 3.277212 0.000000 34 H 9.915849 2.613041 1.778631 0.000000 35 H 8.253174 3.057151 4.231618 4.726587 0.000000 36 H 9.984721 2.502766 4.713977 4.540450 1.774279 37 H 9.057415 2.480725 4.851978 4.875155 1.772862 38 H 8.660196 4.038193 2.586022 3.467531 3.459951 39 H 10.528908 4.291892 4.529120 4.591822 3.529983 40 H 13.912165 4.480254 6.133129 4.639569 6.470641 41 H 13.013099 5.771303 6.598839 6.124997 5.566018 42 H 11.739040 4.899331 3.588769 2.548360 6.825087 43 H 6.630669 5.153879 4.677151 5.364078 5.908649 44 H 10.977115 6.968153 4.766741 5.188991 7.119653 45 H 4.581282 6.841825 5.931457 7.069521 6.667501 46 H 4.598915 5.560685 4.360171 5.905378 3.838097 47 H 2.670946 8.953419 7.691478 9.091741 8.164369 48 H 2.672874 8.037529 6.577140 8.241433 6.090516 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804889 0.000000 39 H 3.128708 4.680008 2.435967 0.000000 40 H 4.990802 6.172181 6.056491 4.945695 0.000000 41 H 4.505572 6.271618 4.790541 2.501493 4.290932 42 H 6.420816 7.176791 4.530119 5.371952 4.624101 43 H 6.813194 5.588196 6.670866 8.347797 9.325427 44 H 7.261055 8.340702 3.696198 4.694892 7.081782 45 H 7.979205 6.701707 7.471965 9.321994 11.165785 46 H 5.535910 4.965279 4.288093 5.996062 9.448514 47 H 9.713288 8.508962 8.810419 10.755616 13.263515 48 H 7.846788 7.236306 6.354721 8.060405 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240448 0.000000 43 H 10.477864 7.589857 0.000000 44 H 5.812861 4.161989 9.319733 0.000000 45 H 11.661210 9.215384 2.264167 10.139482 0.000000 46 H 8.474613 7.866758 4.773331 7.333014 4.286454 47 H 13.207984 11.078396 4.708020 11.277689 2.455119 48 H 10.516640 10.006896 6.327836 8.855399 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993887128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1621 722. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000001051 -0.000000674 2 9 0.000000111 -0.000000853 -0.000000228 3 9 0.000000016 0.000000198 -0.000000063 4 8 -0.000000068 0.000000398 0.000000068 5 7 0.000000004 -0.000000454 0.000000768 6 7 0.000000196 -0.000000070 -0.000000544 7 7 -0.000000179 0.000000094 0.000001063 8 7 -0.000000379 -0.000000329 0.000001581 9 7 -0.000000080 0.000001030 0.000000022 10 6 0.000000044 0.000000010 0.000000039 11 6 0.000000064 -0.000000197 -0.000000396 12 6 -0.000000001 -0.000000536 0.000000460 13 6 0.000000097 0.000000073 -0.000000104 14 6 0.000000106 0.000000299 -0.000000931 15 6 0.000000060 -0.000000244 -0.000000424 16 6 -0.000000047 -0.000000408 0.000000041 17 6 -0.000000137 0.000000507 0.000000000 18 6 0.000000074 -0.000000304 -0.000000577 19 6 0.000000110 -0.000000346 -0.000000075 20 6 -0.000000070 0.000000591 0.000000103 21 6 -0.000000029 -0.000000546 0.000001310 22 6 0.000000150 -0.000000740 -0.000000606 23 6 -0.000000015 0.000000201 -0.000000171 24 6 -0.000000027 -0.000000008 -0.000000345 25 6 -0.000000079 -0.000000067 0.000001807 26 6 0.000000017 -0.000000307 -0.000000350 27 6 -0.000000061 0.000000459 -0.000000190 28 6 0.000000113 -0.000000135 -0.000000029 29 6 -0.000000330 0.000000822 -0.000000228 30 6 -0.000000092 0.000000520 -0.000000188 31 6 0.000000052 0.000000893 -0.000000094 32 1 0.000000158 -0.000000431 -0.000000726 33 1 -0.000000026 -0.000000453 0.000000466 34 1 0.000000065 -0.000000840 0.000000279 35 1 0.000000019 0.000000637 -0.000000805 36 1 0.000000075 0.000000466 -0.000000911 37 1 0.000000103 0.000000245 -0.000001284 38 1 -0.000000151 0.000000511 0.000000563 39 1 -0.000000121 0.000000842 0.000000178 40 1 0.000000088 -0.000000674 -0.000000219 41 1 -0.000000126 0.000000956 0.000000133 42 1 0.000000025 -0.000001030 0.000001087 43 1 0.000000198 -0.000001117 -0.000000610 44 1 -0.000000257 0.000000279 0.000001906 45 1 0.000000185 -0.000000631 -0.000000656 46 1 0.000000004 0.000000731 -0.000000090 47 1 0.000000117 -0.000000207 -0.000000388 48 1 -0.000000152 0.000001213 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000059 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -4.77D-11 DEPred=-3.30D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.98599717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94769 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85524 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 -0.00000 -0.00000 1.87617 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A78 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 0.00000 0.00000 3.12450 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13123 0.00000 0.00000 -0.00000 -0.00000 3.13123 D5 -2.79978 -0.00000 0.00000 -0.00000 -0.00000 -2.79979 D6 -0.71854 0.00000 0.00000 -0.00000 -0.00000 -0.71854 D7 1.40386 0.00000 0.00000 -0.00000 -0.00000 1.40386 D8 3.11045 0.00000 0.00000 0.00001 0.00001 3.11046 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99009 0.00000 0.00000 0.00001 0.00001 -0.99008 D11 1.09652 0.00000 0.00000 0.00001 0.00001 1.09653 D12 -3.12424 0.00000 0.00000 0.00001 0.00001 -3.12423 D13 2.11077 0.00000 0.00000 0.00002 0.00002 2.11079 D14 -2.08580 0.00000 0.00000 0.00002 0.00002 -2.08578 D15 -0.02338 0.00000 0.00000 0.00002 0.00002 -0.02336 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11067 0.00000 0.00000 -0.00001 -0.00001 -3.11068 D19 0.03581 0.00000 0.00000 -0.00001 -0.00001 0.03580 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 -0.00000 -0.00000 -3.12295 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00340 D25 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D30 -0.89722 0.00000 0.00000 0.00000 0.00000 -0.89722 D31 1.26637 0.00000 0.00000 0.00000 0.00000 1.26637 D32 -2.96776 0.00000 0.00000 0.00000 0.00000 -2.96775 D33 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96653 D34 -0.80294 0.00000 0.00000 0.00000 0.00000 -0.80294 D35 1.24612 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 -0.00000 0.00000 0.00000 0.00000 1.19604 D37 -2.92356 -0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 -0.00000 -3.05642 D43 1.14112 0.00000 0.00000 -0.00000 -0.00000 1.14112 D44 -0.96059 0.00000 0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 -0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 -0.00000 -0.00000 -3.03278 D47 1.14869 0.00000 0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 -0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06541 0.00000 0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 0.00000 0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97507 -0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17368 -0.00000 0.00000 -0.00000 -0.00000 2.17368 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94782 0.00000 0.00000 -0.00001 -0.00001 1.94781 D64 -1.22014 0.00000 0.00000 -0.00001 -0.00001 -1.22015 D65 -2.15827 0.00000 0.00000 -0.00001 -0.00001 -2.15828 D66 0.95695 0.00000 0.00000 -0.00001 -0.00001 0.95695 D67 -0.09073 0.00000 0.00000 -0.00001 -0.00001 -0.09074 D68 3.02449 0.00000 0.00000 -0.00001 -0.00001 3.02449 D69 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 -0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 -0.00000 0.00000 0.00000 0.00000 -3.13286 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13772 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02255 0.00000 0.00000 0.00003 0.00003 -3.02252 D90 0.12000 0.00000 0.00000 0.00003 0.00003 0.12003 D91 0.12575 0.00000 0.00000 0.00004 0.00004 0.12578 D92 -3.01489 0.00000 0.00000 0.00004 0.00004 -3.01485 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00001 0.00001 0.01528 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00000 0.00000 -3.12726 D105 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D106 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13031 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000017 0.000004 NO Predicted change in Energy=-1.218097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739648 -1.759714 2.566672 2 9 0 -3.543440 -1.055018 1.754649 3 9 0 -7.013414 -1.082258 -1.381393 4 8 0 -0.862333 0.244467 -1.287222 5 7 0 -2.099020 2.037829 0.691468 6 7 0 1.536900 -1.035426 0.247048 7 7 0 -1.809561 2.731353 -0.433548 8 7 0 -3.459813 3.749838 0.707989 9 7 0 8.612169 1.017453 -1.643640 10 6 0 -1.548993 -0.227384 -0.153791 11 6 0 -0.892900 -1.582433 0.254263 12 6 0 -1.400883 0.801082 0.990606 13 6 0 -3.031322 -0.457736 -0.478492 14 6 0 -0.803448 -2.536951 -0.940216 15 6 0 0.470508 -1.411110 0.874466 16 6 0 -3.957855 -0.859289 0.478598 17 6 0 -3.517300 -0.278535 -1.772414 18 6 0 2.641094 -0.991999 1.073312 19 6 0 -5.295857 -1.076207 0.211080 20 6 0 -4.853226 -0.484088 -2.093815 21 6 0 -3.086785 2.660129 1.352030 22 6 0 2.395857 -1.350520 2.367415 23 6 0 -5.720546 -0.879306 -1.091539 24 6 0 3.935179 -0.570504 0.506056 25 6 0 -2.652975 3.745238 -0.378302 26 6 0 5.119440 -0.637685 1.247357 27 6 0 3.985947 -0.089329 -0.805787 28 6 0 6.322555 -0.229902 0.699563 29 6 0 5.185180 0.320083 -1.363202 30 6 0 6.361196 0.252949 -0.611895 31 6 0 7.606797 0.676034 -1.183733 32 1 0 -1.543584 -2.021508 1.015016 33 1 0 -0.341145 1.025298 1.121029 34 1 0 -1.805786 0.414224 1.924113 35 1 0 -0.140024 -2.123290 -1.698990 36 1 0 -1.788609 -2.697639 -1.382201 37 1 0 -0.408844 -3.503385 -0.619122 38 1 0 -1.035546 1.201901 -1.363753 39 1 0 -2.814134 0.022681 -2.538481 40 1 0 -5.978575 -1.386719 0.991364 41 1 0 -5.223759 -0.343254 -3.101744 42 1 0 -3.491535 2.291223 2.283647 43 1 0 3.081588 -1.391207 3.199731 44 1 0 -2.680974 4.504519 -1.146581 45 1 0 5.108605 -1.019455 2.261918 46 1 0 3.068346 -0.041238 -1.378703 47 1 0 7.236046 -0.286150 1.280147 48 1 0 5.216728 0.693757 -2.380192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415974 0.000000 3 F 8.726749 4.677203 0.000000 4 O 4.629857 4.257931 6.293240 0.000000 5 N 5.098603 3.575249 6.179237 2.942916 0.000000 6 N 2.557510 5.299350 8.704131 3.122247 4.781456 7 N 5.972392 4.704376 6.520900 2.794745 1.352932 8 N 7.172541 4.918245 6.351595 4.797436 2.187009 9 N 9.349650 12.790713 15.768209 9.512661 11.010152 10 C 3.871283 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091067 6.355018 2.390539 3.840856 12 C 3.691007 2.935886 6.377606 2.405900 1.451351 13 C 5.018803 2.367685 4.130656 2.419017 2.909612 14 C 3.909412 4.118978 6.393313 2.803599 5.026879 15 C 1.748577 4.124719 7.823435 3.031550 4.304781 16 C 5.218942 1.355860 3.584093 3.730771 3.448750 17 C 6.256450 3.611618 3.608557 2.749144 3.667121 18 C 2.536731 6.222271 9.962091 4.401700 5.638646 19 C 6.514854 2.335384 2.342223 4.862635 4.488626 20 C 7.391049 4.105140 2.351971 4.136256 4.658704 21 C 5.970926 3.764698 6.074165 4.212987 1.341372 22 C 1.717605 5.978131 10.132123 5.149384 5.873127 23 C 7.476077 3.587680 1.340416 4.990330 4.980386 24 C 3.983939 7.597597 11.121873 5.186149 6.576422 25 C 7.105439 5.327745 6.582123 4.035831 2.089622 26 C 4.709789 8.687751 12.422324 6.556210 7.718390 27 C 4.970122 8.011246 11.059077 4.883546 6.617658 28 C 6.082373 9.956500 13.524237 7.469602 8.721559 29 C 6.287465 9.370204 12.278950 6.048463 7.760921 30 C 6.764310 10.267090 13.463102 7.255034 8.744130 31 C 8.194884 11.660121 14.726888 8.480750 9.978664 32 H 2.772962 2.341065 6.045165 3.301370 4.109916 33 H 3.318778 3.870903 7.431224 2.584764 2.073612 34 H 3.408537 2.281849 6.347064 3.351357 2.059488 35 H 4.370570 4.965085 6.959031 2.509494 5.183326 36 H 4.781776 3.951894 5.468825 3.085936 5.178911 37 H 3.809029 4.631953 7.075540 3.833850 5.939646 38 H 5.231703 4.594306 6.399422 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329027 3.873600 40 H 6.910517 2.573424 2.606447 5.833408 5.183475 41 H 8.348624 5.187932 2.590097 4.760247 5.460954 42 H 5.864564 3.388195 6.100535 4.883955 2.130338 43 H 2.453822 6.789130 11.090141 6.193762 6.699878 44 H 8.045466 6.330043 7.073702 4.634143 3.130760 45 H 4.441693 8.666976 12.657844 7.060170 7.985183 46 H 4.893053 7.386566 10.135365 3.942110 5.942205 47 H 6.784520 10.817284 14.517737 8.512148 9.637991 48 H 7.108813 9.843560 12.398718 6.192853 8.047471 6 7 8 9 10 6 N 0.000000 7 N 5.084352 0.000000 8 N 6.933856 2.250278 0.000000 9 N 7.605816 10.630814 12.598763 0.000000 10 C 3.215018 2.983335 4.495798 10.344973 0.000000 11 C 2.490622 4.463419 5.935321 10.035326 1.559848 12 C 3.543474 2.433347 3.607524 10.356025 1.545744 13 C 4.661415 3.415408 4.392610 11.794262 1.534859 14 C 3.023476 5.387393 7.021152 10.088728 2.551156 15 C 1.293053 4.906079 6.489262 8.861457 2.556737 16 C 5.502452 4.282510 4.641629 12.885323 2.569404 17 C 5.495094 3.710574 4.731120 12.199188 2.548880 18 C 1.379797 5.995190 7.735602 6.861010 4.432521 19 C 6.832974 5.202627 5.187359 14.186493 3.859096 20 C 6.827688 4.728578 5.264774 13.556332 3.840253 21 C 6.021343 2.196512 1.319623 12.187614 3.601393 22 C 2.309339 6.495584 7.940794 7.767779 4.814536 23 C 7.381511 5.363359 5.456940 14.468214 4.325069 24 C 2.456619 6.692320 8.566915 5.386746 5.534372 25 C 6.387555 1.319986 1.353158 11.659560 4.129275 26 C 3.740776 7.885867 9.651158 4.826644 6.826387 27 C 2.828673 6.456216 8.512935 4.829999 5.574919 28 C 4.874026 8.728361 10.560925 3.505542 7.917670 29 C 4.211918 7.456868 9.528324 3.508450 6.863781 30 C 5.066708 8.540232 10.508213 2.591494 7.937989 31 C 6.466828 9.667207 11.640306 1.157089 9.257723 32 H 3.324382 4.975818 6.088894 10.929000 2.141266 33 H 2.921896 2.735613 4.161708 9.370447 2.157145 34 H 4.010933 3.305702 3.916769 11.028442 2.189815 35 H 2.789729 5.287368 7.162973 9.298828 2.822639 36 H 4.059116 5.511292 6.980815 11.047463 2.769218 37 H 3.259907 6.392840 7.979905 10.142301 3.499807 38 H 3.770649 1.950283 4.081810 9.653536 1.941776 39 H 5.273543 3.574467 4.984794 11.504378 2.711062 40 H 7.560409 6.030719 5.727886 15.020422 4.719813 41 H 7.576281 5.313119 5.863359 13.978930 4.712511 42 H 6.363921 3.225818 2.147385 12.788499 4.007238 43 H 3.351265 7.356599 8.684990 7.736097 5.834627 44 H 7.100962 2.100451 2.148386 11.829699 4.965675 45 H 4.100858 8.318360 9.928678 5.628262 7.126475 46 H 2.444749 5.689864 7.832203 5.650220 4.780678 47 H 5.840288 9.688399 11.446307 3.484483 8.901491 48 H 4.840826 7.570333 9.703548 3.489456 7.181946 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507608 2.899894 3.873271 2.486675 0.000000 16 C 3.157090 3.091455 1.391305 3.844199 4.480136 17 C 3.563012 3.644047 1.393744 3.627394 4.918467 18 C 3.675400 4.422618 5.905068 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862200 5.814052 20 C 4.733288 4.804580 2.435015 4.684628 6.165404 21 C 4.900771 2.535537 3.615933 6.121900 5.427466 22 C 3.916007 4.576049 6.192780 4.752220 2.437116 23 C 5.060804 5.081193 2.790246 5.191198 6.517449 24 C 4.939407 5.530786 7.036631 5.330403 3.584172 25 C 5.646423 3.479899 4.221159 6.572853 6.157394 26 C 6.166605 6.682109 8.333418 6.593428 4.727558 27 C 5.211163 5.747851 7.034551 5.380263 4.114447 28 C 7.354619 7.797380 9.430522 7.667547 5.972629 29 C 6.571059 7.010563 8.300519 6.648701 5.498393 30 C 7.532647 7.944704 9.420311 7.695679 6.299093 31 C 8.911416 9.267236 10.721584 9.006375 7.714854 32 H 1.093124 2.826301 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141506 2.579856 34 H 2.758333 1.088596 2.834566 4.233025 3.100826 35 H 2.162070 4.168410 3.552927 1.089488 2.739092 36 H 2.173475 4.245185 2.716282 1.091656 3.442574 37 H 2.164986 4.701468 4.021584 1.092158 2.716924 38 H 3.223483 2.416016 2.742481 3.769916 3.755749 39 H 3.750594 3.880417 2.126387 3.626158 4.949024 40 H 5.142540 5.073632 3.421957 5.642338 6.450188 41 H 5.617357 5.715874 3.420722 5.387361 7.026752 42 H 5.086897 2.874596 3.924027 6.397684 5.602753 43 H 4.950647 5.457006 7.195023 5.791839 3.496426 44 H 6.496966 4.463367 5.019270 7.290404 7.000796 45 H 6.353399 6.877792 8.607194 6.892665 4.856991 46 H 4.553386 5.128073 6.179789 4.627271 3.701632 47 H 8.295332 8.709905 10.418305 8.638841 6.870416 48 H 7.031995 7.427420 8.542407 6.982373 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627022 6.821510 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749504 1.389334 8.151901 2.420551 0.000000 21 C 3.729336 4.310828 6.798846 4.487981 4.988012 22 C 6.646698 7.297449 1.365057 7.992965 8.555845 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798469 1.474481 9.249582 9.165307 25 C 4.861961 4.345269 7.250914 5.529786 5.066685 26 C 9.112485 9.156489 2.509588 10.475905 10.518607 27 C 8.083717 7.567621 2.480818 9.389347 8.941244 28 C 10.302029 10.145728 3.778047 11.659432 11.522398 29 C 9.400970 8.732638 3.759061 10.690189 10.097033 30 C 10.435951 9.960621 4.269541 11.761413 11.335898 31 C 11.783961 11.180486 5.703928 13.095584 12.546964 32 H 2.732618 3.834485 4.309851 3.952146 4.793977 33 H 4.128556 4.489984 3.600765 5.458343 5.742155 34 H 2.888382 4.132010 4.740893 4.163708 5.122265 35 H 4.573339 3.848962 4.086575 5.597085 5.005711 36 H 3.398196 2.998784 5.344251 4.179518 3.846827 37 H 4.559793 4.625175 4.298082 5.519359 5.571661 38 H 4.022767 2.918526 4.926476 5.081351 4.236771 39 H 3.344956 1.082604 6.620735 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832448 2.164096 8.927927 3.393703 1.083075 42 H 3.660789 4.801661 7.060707 4.346343 5.358986 43 H 7.565796 8.337002 2.207954 8.900160 9.581533 44 H 5.748223 4.895785 7.966432 6.310734 5.522874 45 H 9.241568 9.551494 2.739006 10.604810 10.885638 46 H 7.313431 6.601670 2.664370 8.576623 7.966103 47 H 11.237188 11.178221 4.653449 12.602209 12.552820 48 H 9.734352 8.808972 4.626268 10.970957 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868455 0.000000 23 C 5.043344 8.835292 0.000000 24 C 7.775644 2.538227 9.791868 0.000000 25 C 2.087990 7.680912 5.595097 7.925370 0.000000 26 C 8.844697 3.029946 11.092074 1.398755 9.069907 27 C 7.889185 3.766723 9.742778 1.398227 7.678668 28 C 9.864770 4.410949 12.192869 2.419302 9.875408 29 C 9.015193 4.948610 10.974844 2.418631 8.610365 30 C 9.945645 5.212611 12.144157 2.795255 9.669846 31 C 11.167785 6.623554 13.418109 4.229659 10.739257 32 H 4.940928 4.218815 4.815517 5.690456 6.035515 33 H 3.203837 3.832645 6.120533 4.605619 3.871773 34 H 2.648079 4.578716 5.108103 5.994936 4.136967 35 H 6.393217 4.854227 5.749671 4.886783 6.519108 36 H 6.153613 5.777898 4.341767 6.391554 6.577660 37 H 7.003264 4.628237 5.943328 5.360816 7.591881 38 H 3.702632 5.675473 5.133687 5.598724 3.171081 39 H 4.708135 7.286803 3.369637 7.427940 4.306945 40 H 4.986933 8.486810 2.159289 9.959129 6.266784 41 H 5.781269 9.433177 2.138943 9.846523 5.544533 42 H 1.080659 6.923200 5.139321 8.155084 3.146953 43 H 7.607638 1.079182 9.805845 2.942457 8.489441 44 H 3.132015 8.509046 6.182848 8.500621 1.080530 45 H 9.029488 2.734911 11.337364 2.159060 9.482362 46 H 7.255337 4.024905 8.833427 2.140990 6.933377 47 H 10.735295 5.073703 13.185219 3.402322 10.807186 48 H 9.313669 5.888647 11.124707 3.401640 8.674752 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717929 3.720104 2.452917 2.454208 1.434405 32 H 6.809173 6.133869 8.073754 7.511008 8.384840 33 H 5.709594 4.866080 6.793973 6.099918 6.965696 34 H 7.037277 6.422624 8.245263 7.725860 8.553184 35 H 6.208860 4.685985 7.148630 5.868614 7.006722 36 H 7.673274 6.362471 8.730089 7.598733 8.701648 37 H 6.500608 5.568196 7.600418 6.816573 7.742322 38 H 6.934394 5.214787 7.774895 6.282917 7.495172 39 H 8.815341 7.018254 9.696794 8.090659 9.378243 40 H 11.126209 10.208069 12.358850 11.536316 12.551052 41 H 11.224221 9.494977 12.156487 10.573957 11.864485 42 H 9.154304 8.433527 10.255816 9.616147 10.469720 43 H 2.921027 4.307775 4.254801 5.307916 5.290328 44 H 9.644670 8.103544 10.338595 8.912509 10.006127 45 H 1.084067 3.396514 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282734 3.277213 0.000000 34 H 9.915844 2.613044 1.778631 0.000000 35 H 8.253177 3.057150 4.231615 4.726587 0.000000 36 H 9.984724 2.502766 4.713976 4.540452 1.774279 37 H 9.057418 2.480726 4.851976 4.875157 1.772862 38 H 8.660198 4.038194 2.586025 3.467531 3.459948 39 H 10.528913 4.291893 4.529120 4.591820 3.529986 40 H 13.912164 4.480253 6.133128 4.639567 6.470643 41 H 13.013104 5.771303 6.598839 6.124994 5.566023 42 H 11.739017 4.899345 3.588761 2.548360 6.825097 43 H 6.630667 5.153880 4.677136 5.364067 5.908655 44 H 10.977108 6.968155 4.766743 5.188991 7.119652 45 H 4.581283 6.841819 5.931477 7.069537 6.667485 46 H 4.598916 5.560688 4.360136 5.905354 3.838120 47 H 2.670947 8.953416 7.691491 9.091751 8.164358 48 H 2.672875 8.037532 6.577113 8.241413 6.090532 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971632 4.804888 0.000000 39 H 3.128710 4.680010 2.435964 0.000000 40 H 4.990805 6.172183 6.056489 4.945695 0.000000 41 H 4.505576 6.271622 4.790537 2.501493 4.290932 42 H 6.420837 7.176805 4.530125 5.371970 4.624134 43 H 6.813200 5.588206 6.670861 8.347796 9.325421 44 H 7.261055 8.340702 3.696199 4.694890 7.081784 45 H 7.979190 6.701682 7.471982 9.321999 11.165785 46 H 5.535927 4.965306 4.288071 5.996060 9.448508 47 H 9.713278 8.508946 8.810433 10.755622 13.263516 48 H 7.846802 7.236327 6.354706 8.060406 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240473 0.000000 43 H 10.477862 7.589826 0.000000 44 H 5.812859 4.161989 9.319718 0.000000 45 H 11.661213 9.215393 2.264175 10.139512 0.000000 46 H 8.474615 7.866716 4.773326 7.332972 4.286454 47 H 13.207989 11.078396 4.708022 11.277713 2.455120 48 H 10.516644 10.006854 6.327831 8.855360 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994910415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3134 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000001206 -0.000000616 2 9 0.000000050 -0.000000836 -0.000000349 3 9 0.000000020 0.000000176 -0.000000073 4 8 -0.000000062 0.000000381 -0.000000023 5 7 -0.000000047 -0.000000581 0.000000990 6 7 0.000000284 0.000000111 -0.000000857 7 7 0.000000033 -0.000000073 0.000001161 8 7 -0.000000842 -0.000000512 0.000001382 9 7 0.000000127 0.000001054 -0.000000092 10 6 -0.000000009 0.000000091 -0.000000081 11 6 -0.000000068 -0.000000289 -0.000000307 12 6 -0.000000112 -0.000000404 0.000000574 13 6 0.000000008 0.000000033 -0.000000043 14 6 0.000000141 0.000000285 -0.000000935 15 6 0.000000019 -0.000000166 -0.000000286 16 6 -0.000000188 -0.000000412 0.000000014 17 6 -0.000000035 0.000000478 0.000000107 18 6 -0.000000149 -0.000000414 -0.000000460 19 6 0.000000486 -0.000000337 0.000000178 20 6 -0.000000030 0.000000624 0.000000040 21 6 0.000000250 -0.000000543 0.000001214 22 6 0.000000090 -0.000000790 -0.000000500 23 6 -0.000000167 0.000000207 -0.000000228 24 6 -0.000000041 0.000000053 -0.000000363 25 6 -0.000000107 0.000000345 0.000002029 26 6 0.000000232 -0.000000287 -0.000000133 27 6 0.000000041 0.000000460 -0.000000458 28 6 0.000000264 -0.000000067 -0.000000080 29 6 -0.000000154 0.000000824 -0.000000251 30 6 -0.000000030 0.000000549 -0.000000306 31 6 -0.000000566 0.000000739 0.000000218 32 1 0.000000188 -0.000000376 -0.000000786 33 1 -0.000000016 -0.000000476 0.000000469 34 1 0.000000132 -0.000000817 0.000000223 35 1 0.000000024 0.000000627 -0.000000834 36 1 0.000000112 0.000000496 -0.000000872 37 1 0.000000079 0.000000276 -0.000001255 38 1 -0.000000168 0.000000459 0.000000566 39 1 -0.000000117 0.000000842 0.000000147 40 1 0.000000044 -0.000000676 -0.000000241 41 1 -0.000000157 0.000000953 0.000000072 42 1 0.000000088 -0.000001014 0.000000941 43 1 0.000000139 -0.000001170 -0.000000660 44 1 -0.000000215 0.000000251 0.000001875 45 1 0.000000181 -0.000000527 -0.000000711 46 1 0.000000024 0.000000700 -0.000000081 47 1 0.000000037 -0.000000177 -0.000000388 48 1 -0.000000189 0.000001137 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000544 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 0.000000099 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= 1.32D-11 DEPred=-1.22D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.20403449D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87617 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 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A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 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-0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.327573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759759 2.566661 2 9 0 -3.543447 -1.055004 1.754651 3 9 0 -7.013406 -1.082255 -1.381407 4 8 0 -0.862330 0.244484 -1.287212 5 7 0 -2.099022 2.037834 0.691486 6 7 0 1.536900 -1.035408 0.247051 7 7 0 -1.809543 2.731377 -0.433514 8 7 0 -3.459862 3.749808 0.707978 9 7 0 8.612171 1.017433 -1.643658 10 6 0 -1.548991 -0.227372 -0.153784 11 6 0 -0.892899 -1.582423 0.254268 12 6 0 -1.400882 0.801089 0.990619 13 6 0 -3.031319 -0.457724 -0.478489 14 6 0 -0.803451 -2.536940 -0.940212 15 6 0 0.470511 -1.411107 0.874468 16 6 0 -3.957856 -0.859277 0.478598 17 6 0 -3.517292 -0.278524 -1.772413 18 6 0 2.641099 -0.992005 1.073309 19 6 0 -5.295856 -1.076198 0.211074 20 6 0 -4.853216 -0.484080 -2.093820 21 6 0 -3.086826 2.660101 1.352020 22 6 0 2.395870 -1.350562 2.367404 23 6 0 -5.720539 -0.879299 -1.091547 24 6 0 3.935183 -0.570504 0.506054 25 6 0 -2.652983 3.745242 -0.378283 26 6 0 5.119437 -0.637632 1.247371 27 6 0 3.985958 -0.089378 -0.805807 28 6 0 6.322552 -0.229855 0.699574 29 6 0 5.185190 0.320031 -1.363226 30 6 0 6.361199 0.252944 -0.611904 31 6 0 7.606799 0.676022 -1.183746 32 1 0 -1.543584 -2.021495 1.015021 33 1 0 -0.341145 1.025307 1.121042 34 1 0 -1.805783 0.414225 1.924125 35 1 0 -0.140027 -2.123282 -1.698987 36 1 0 -1.788613 -2.697625 -1.382195 37 1 0 -0.408851 -3.503375 -0.619117 38 1 0 -1.035537 1.201919 -1.363736 39 1 0 -2.814123 0.022692 -2.538476 40 1 0 -5.978578 -1.386710 0.991354 41 1 0 -5.223745 -0.343247 -3.101751 42 1 0 -3.491598 2.291174 2.283619 43 1 0 3.081607 -1.391281 3.199713 44 1 0 -2.680974 4.504531 -1.146555 45 1 0 5.108598 -1.019355 2.261951 46 1 0 3.068361 -0.041323 -1.378734 47 1 0 7.236037 -0.286063 1.280170 48 1 0 5.216741 0.693665 -2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416001 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629871 4.257932 6.293238 0.000000 5 N 5.098640 3.575239 6.179240 2.942916 0.000000 6 N 2.557511 5.299355 8.704125 3.122241 4.781450 7 N 5.972420 4.704378 6.520926 2.794754 1.352932 8 N 7.172589 4.918204 6.351538 4.797421 2.187010 9 N 9.349650 12.790721 15.768200 9.512659 11.010167 10 C 3.871300 2.881832 5.665485 1.406702 2.479551 11 C 2.836172 3.091071 6.355014 2.390540 3.840853 12 C 3.691041 2.935883 6.377611 2.405901 1.451351 13 C 5.018818 2.367685 4.130656 2.419016 2.909609 14 C 3.909395 4.118980 6.393301 2.803604 5.026878 15 C 1.748576 4.124729 7.823434 3.031551 4.304785 16 C 5.218962 1.355860 3.584093 3.730771 3.448744 17 C 6.256459 3.611618 3.608557 2.749142 3.667125 18 C 2.536731 6.222282 9.962090 4.401701 5.638657 19 C 6.514870 2.335384 2.342224 4.862634 4.488623 20 C 7.391058 4.105140 2.351971 4.136253 4.658708 21 C 5.970975 3.764654 6.074116 4.212972 1.341372 22 C 1.717605 5.978152 10.132129 5.149393 5.873158 23 C 7.476089 3.587680 1.340415 4.990328 4.980388 24 C 3.983939 7.597607 11.121870 5.186148 6.576430 25 C 7.105475 5.327729 6.582118 4.035827 2.089622 26 C 4.709789 8.687755 12.422320 6.556201 7.718373 27 C 4.970125 8.011261 11.059074 4.883555 6.617696 28 C 6.082374 9.956505 13.524232 7.469595 8.721547 29 C 6.287467 9.370217 12.278944 6.048469 7.760955 30 C 6.764311 10.267098 13.463095 7.255031 8.744141 31 C 8.194884 11.660129 14.726880 8.480747 9.978676 32 H 2.772961 2.341070 6.045163 3.301370 4.109908 33 H 3.318818 3.870903 7.431227 2.584764 2.073611 34 H 3.408571 2.281849 6.347073 3.351358 2.059489 35 H 4.370556 4.965088 6.959019 2.509502 5.183330 36 H 4.781762 3.951892 5.468810 3.085941 5.178908 37 H 3.808998 4.631953 7.075525 3.833855 5.939643 38 H 5.231720 4.594306 6.399428 0.975981 2.460425 39 H 6.470622 4.486010 4.493739 2.329024 3.873606 40 H 6.910537 2.573424 2.606446 5.833408 5.183471 41 H 8.348631 5.187932 2.590097 4.760244 5.460960 42 H 5.864617 3.388127 6.100456 4.883934 2.130337 43 H 2.453820 6.789155 11.090151 6.193776 6.699922 44 H 8.045499 6.330030 7.073704 4.634140 3.130760 45 H 4.441693 8.666977 12.657843 7.060157 7.985145 46 H 4.893056 7.386586 10.135363 3.942131 5.942268 47 H 6.784520 10.817286 14.517732 8.512137 9.637965 48 H 7.108816 9.843576 12.398711 6.192864 8.047523 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630813 12.598811 0.000000 10 C 3.215013 2.983343 4.495778 10.344974 0.000000 11 C 2.490622 4.463424 5.935304 10.035324 1.559847 12 C 3.543469 2.433345 3.607523 10.356035 1.545745 13 C 4.661410 3.415424 4.392570 11.794260 1.534859 14 C 3.023481 5.387405 7.021128 10.088724 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556739 16 C 5.502452 4.282522 4.641581 12.885325 2.569405 17 C 5.495085 3.710601 4.731078 12.199179 2.548880 18 C 1.379797 5.995190 7.735630 6.861010 4.432524 19 C 6.832972 5.202643 5.187303 14.186491 3.859096 20 C 6.827680 4.728607 5.264723 13.556321 3.840253 21 C 6.021344 2.196512 1.319623 12.187657 3.601373 22 C 2.309339 6.495603 7.940847 7.767781 4.814547 23 C 7.381507 5.363383 5.456884 14.468207 4.325070 24 C 2.456619 6.692315 8.566945 5.386746 5.534373 25 C 6.387548 1.319986 1.353158 11.659581 4.129269 26 C 3.740780 7.885833 9.651163 4.826643 6.826381 27 C 2.828669 6.456244 8.512997 4.829998 5.574929 28 C 4.874029 8.728331 10.560938 3.505541 7.917664 29 C 4.211915 7.456892 9.528388 3.508449 6.863788 30 C 5.066706 8.540227 10.508253 2.591493 7.937989 31 C 6.466826 9.667204 11.640350 1.157089 9.257722 32 H 3.324384 4.975820 6.088870 10.928999 2.141264 33 H 2.921892 2.735601 4.161721 9.370459 2.157146 34 H 4.010927 3.305702 3.916772 11.028450 2.189816 35 H 2.789734 5.287384 7.162958 9.298824 2.822642 36 H 4.059119 5.511307 6.980780 11.047459 2.769217 37 H 3.259917 6.392849 7.979882 10.142299 3.499807 38 H 3.770636 1.950292 4.081799 9.653531 1.941776 39 H 5.273532 3.574497 4.984761 11.504365 2.711061 40 H 7.560410 6.030733 5.727831 15.020424 4.719814 41 H 7.576271 5.313152 5.863311 13.978915 4.712511 42 H 6.363925 3.225817 2.147385 12.788555 4.007209 43 H 3.351265 7.356630 8.685065 7.736103 5.834643 44 H 7.100952 2.100451 2.148387 11.829712 4.965671 45 H 4.100866 8.318305 9.928658 5.628260 7.126464 46 H 2.444740 5.689926 7.832288 5.650219 4.780696 47 H 5.840292 9.688353 11.446305 3.484482 8.901482 48 H 4.840820 7.570380 9.703633 3.489457 7.181957 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524820 2.530062 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091456 1.391306 3.844196 4.480141 17 C 3.563008 3.644050 1.393744 3.627386 4.918464 18 C 3.675400 4.422627 5.905070 4.278553 2.219603 19 C 4.432173 4.393486 2.446658 4.862193 5.814055 20 C 4.733284 4.804585 2.435015 4.684617 6.165401 21 C 4.900754 2.535537 3.615892 6.121876 5.427471 22 C 3.916006 4.576075 6.192789 4.752207 2.437116 23 C 5.060802 5.081197 2.790246 5.191188 6.517449 24 C 4.939408 5.530791 7.036631 5.330404 3.584172 25 C 5.646417 3.479898 4.221149 6.572849 6.157397 26 C 6.166609 6.682095 8.333413 6.593444 4.727561 27 C 5.211160 5.747879 7.034556 5.380248 4.114445 28 C 7.354623 7.797370 9.430517 7.667559 5.972632 29 C 6.571056 7.010588 8.300522 6.648688 5.498391 30 C 7.532646 7.944711 9.420310 7.695677 6.299093 31 C 8.911415 9.267244 10.721581 9.006372 7.714853 32 H 1.093124 2.826295 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141509 2.579863 34 H 2.758330 1.088596 2.834570 4.233021 3.100827 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164985 4.701467 4.021580 1.092157 2.716921 38 H 3.223483 2.416015 2.742485 3.769921 3.755747 39 H 3.750589 3.880421 2.126387 3.626150 4.949019 40 H 5.142541 5.073634 3.421957 5.642332 6.450194 41 H 5.617352 5.715880 3.420723 5.387349 7.026748 42 H 5.086870 2.874594 3.923969 6.397648 5.602757 43 H 4.950645 5.457041 7.195037 5.791821 3.496425 44 H 6.496962 4.463365 5.019265 7.290403 7.000797 45 H 6.353409 6.877763 8.607188 6.892694 4.856998 46 H 4.553380 5.128121 6.179800 4.627239 3.701628 47 H 8.295337 8.709885 10.418298 8.638861 6.870419 48 H 7.031989 7.427456 8.542413 6.982349 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381617 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729287 4.310789 6.798874 4.487928 4.987968 22 C 6.646712 7.297454 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249584 9.165302 25 C 4.861948 4.345265 7.250926 5.529774 5.066681 26 C 9.112485 9.156481 2.509589 10.475904 10.518600 27 C 8.083725 7.567619 2.480818 9.389351 8.941239 28 C 10.302029 10.145719 3.778048 11.659431 11.522390 29 C 9.400977 8.732633 3.759061 10.690191 10.097026 30 C 10.435953 9.960613 4.269542 11.761413 11.335889 31 C 11.783962 11.180477 5.703927 13.095582 12.546953 32 H 2.732620 3.834483 4.309851 3.952146 4.793975 33 H 4.128558 4.489985 3.600778 5.458344 5.742157 34 H 2.888386 4.132016 4.740899 4.163714 5.122273 35 H 4.573337 3.848954 4.086572 5.597079 5.005700 36 H 3.398189 2.998775 5.344249 4.179507 3.846814 37 H 4.559789 4.625166 4.298079 5.519350 5.571649 38 H 4.022769 2.918533 4.926473 5.081354 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660715 4.801604 7.060742 4.346260 5.358918 43 H 7.565814 8.337010 2.207954 8.900176 9.581541 44 H 5.748216 4.895788 7.966439 6.310729 5.522878 45 H 9.241567 9.551486 2.739009 10.604809 10.885632 46 H 7.313444 6.601672 2.664369 8.576630 7.966101 47 H 11.237185 11.178211 4.653451 12.602206 12.552810 48 H 9.734361 8.808969 4.626269 10.970960 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868506 0.000000 23 C 5.043294 8.835300 0.000000 24 C 7.775672 2.538228 9.791867 0.000000 25 C 2.087989 7.680946 5.595090 7.925380 0.000000 26 C 8.844702 3.029944 11.092071 1.398755 9.069887 27 C 7.889241 3.766727 9.742777 1.398227 7.678712 28 C 9.864782 4.410949 12.192864 2.419303 9.875394 29 C 9.015250 4.948615 10.974841 2.418631 8.610409 30 C 9.945682 5.212613 12.144152 2.795255 9.669860 31 C 11.167824 6.623555 13.418102 4.229659 10.739274 32 H 4.940902 4.218814 4.815516 5.690457 6.035505 33 H 3.203853 3.832678 6.120536 4.605627 3.871772 34 H 2.648081 4.578739 5.108111 5.994940 4.136968 35 H 6.393202 4.854215 5.749661 4.886784 6.519110 36 H 6.153578 5.777887 4.341754 6.391555 6.577653 37 H 7.003240 4.628215 5.943316 5.360818 7.591876 38 H 3.702622 5.675484 5.133693 5.598718 3.171079 39 H 4.708106 7.286804 3.369636 7.427932 4.306946 40 H 4.986882 8.486825 2.159289 9.959134 6.266771 41 H 5.781228 9.433179 2.138943 9.846515 5.544533 42 H 1.080659 6.923260 5.139243 8.155121 3.146952 43 H 7.607709 1.079181 9.805857 2.942459 8.489491 44 H 3.132014 8.509075 6.182848 8.500624 1.080530 45 H 9.029471 2.734906 11.337362 2.159061 9.482318 46 H 7.255415 4.024910 8.833428 2.140989 6.933452 47 H 10.735295 5.073702 13.185213 3.402323 10.807155 48 H 9.313743 5.888652 11.124704 3.401640 8.674819 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133867 8.073759 7.511005 8.384840 33 H 5.709578 4.866116 6.793962 6.099949 6.965706 34 H 7.037263 6.422648 8.245253 7.725882 8.553189 35 H 6.208876 4.685967 7.148642 5.868598 7.006720 36 H 7.673288 6.362456 8.730101 7.598719 8.701646 37 H 6.500633 5.568175 7.600438 6.816555 7.742322 38 H 6.934373 5.214800 7.774876 6.282926 7.495165 39 H 8.815330 7.018248 9.696782 8.090650 9.378231 40 H 11.126212 10.208076 12.358853 11.536321 12.551055 41 H 11.224212 9.494969 12.156476 10.573945 11.864472 42 H 9.154323 8.433588 10.255843 9.616211 10.469767 43 H 2.921023 4.307783 4.254801 5.307925 5.290333 44 H 9.644643 8.103585 10.338572 8.912548 10.006135 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282744 3.277210 0.000000 34 H 9.915850 2.613036 1.778631 0.000000 35 H 8.253174 3.057151 4.231622 4.726587 0.000000 36 H 9.984721 2.502765 4.713978 4.540447 1.774279 37 H 9.057417 2.480724 4.851979 4.875151 1.772862 38 H 8.660192 4.038192 2.586019 3.467530 3.459956 39 H 10.528900 4.291889 4.529121 4.591825 3.529977 40 H 13.912166 4.480255 6.133131 4.639574 6.470638 41 H 13.013089 5.771300 6.598841 6.125003 5.566010 42 H 11.739069 4.899307 3.588782 2.548361 6.825071 43 H 6.630672 5.153877 4.677179 5.364099 5.908639 44 H 10.977118 6.968148 4.766738 5.188991 7.119656 45 H 4.581281 6.841830 5.931442 7.069508 6.667514 46 H 4.598915 5.560682 4.360196 5.905394 3.838082 47 H 2.670946 8.953422 7.691469 9.091732 8.164378 48 H 2.672875 8.037526 6.577157 8.241445 6.090505 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804892 0.000000 39 H 3.128703 4.680002 2.435972 0.000000 40 H 4.990795 6.172175 6.056493 4.945695 0.000000 41 H 4.505563 6.271609 4.790545 2.501493 4.290932 42 H 6.420784 7.176768 4.530111 5.371925 4.624051 43 H 6.813184 5.588175 6.670879 8.347801 9.325440 44 H 7.261053 8.340701 3.696197 4.694897 7.081777 45 H 7.979218 6.701727 7.471951 9.321988 11.165788 46 H 5.535897 4.965262 4.288106 5.996059 9.448518 47 H 9.713297 8.508977 8.810406 10.755608 13.263517 48 H 7.846778 7.236295 6.354728 8.060399 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240410 0.000000 43 H 10.477867 7.589910 0.000000 44 H 5.812867 4.161989 9.319763 0.000000 45 H 11.661206 9.215391 2.264159 10.139460 0.000000 46 H 8.474607 7.866793 4.773336 7.333045 4.286455 47 H 13.207977 11.078412 4.708018 11.277672 2.455119 48 H 10.516631 10.006933 6.327841 8.855425 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991971310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 -0.000000824 -0.000000783 2 9 0.000000168 -0.000000841 -0.000000115 3 9 -0.000000161 0.000000208 -0.000000113 4 8 -0.000000049 0.000000471 0.000000178 5 7 -0.000000359 -0.000000216 0.000000882 6 7 -0.000000036 -0.000000121 -0.000000125 7 7 -0.000000016 0.000000312 0.000001339 8 7 0.000000495 -0.000000245 0.000001903 9 7 -0.000000383 0.000000985 0.000000172 10 6 0.000000009 -0.000000140 0.000000248 11 6 0.000000141 0.000000043 -0.000000665 12 6 0.000000161 -0.000000508 0.000000216 13 6 -0.000000081 0.000000021 -0.000000086 14 6 0.000000020 0.000000296 -0.000000960 15 6 0.000000189 -0.000000422 -0.000000600 16 6 0.000000318 -0.000000325 -0.000000147 17 6 -0.000000080 0.000000567 0.000000072 18 6 0.000000229 -0.000000203 -0.000000397 19 6 -0.000000368 -0.000000340 -0.000000416 20 6 -0.000000159 0.000000555 0.000000051 21 6 -0.000000147 -0.000000915 0.000001041 22 6 0.000000207 -0.000000851 -0.000000702 23 6 0.000000310 0.000000146 0.000000177 24 6 0.000000099 -0.000000074 -0.000000352 25 6 -0.000000563 -0.000000390 0.000001261 26 6 0.000000045 -0.000000183 -0.000000688 27 6 -0.000000093 0.000000530 -0.000000073 28 6 -0.000000216 0.000000029 -0.000000462 29 6 -0.000000028 0.000000699 0.000000090 30 6 -0.000000076 0.000000505 -0.000000052 31 6 0.000000348 0.000000907 -0.000000263 32 1 0.000000151 -0.000000544 -0.000000577 33 1 -0.000000011 -0.000000439 0.000000461 34 1 -0.000000034 -0.000000882 0.000000316 35 1 0.000000019 0.000000672 -0.000000746 36 1 0.000000023 0.000000417 -0.000000969 37 1 0.000000159 0.000000157 -0.000001332 38 1 -0.000000054 0.000000548 0.000000529 39 1 -0.000000108 0.000000849 0.000000193 40 1 0.000000175 -0.000000662 -0.000000205 41 1 -0.000000105 0.000000957 0.000000172 42 1 -0.000000129 -0.000001005 0.000001171 43 1 0.000000262 -0.000001060 -0.000000642 44 1 -0.000000301 0.000000366 0.000001948 45 1 0.000000126 -0.000000733 -0.000000467 46 1 -0.000000096 0.000000663 -0.000000151 47 1 0.000000098 -0.000000164 -0.000000373 48 1 -0.000000131 0.000001186 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000075 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= -7.73D-12 DEPred=-5.33D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.91243169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63798 0.36202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74265 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 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-3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 -0.00000 0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000012 0.000004 NO Predicted change in Energy=-1.594205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759742 2.566665 2 9 0 -3.543445 -1.055010 1.754650 3 9 0 -7.013409 -1.082256 -1.381403 4 8 0 -0.862331 0.244478 -1.287215 5 7 0 -2.099022 2.037832 0.691480 6 7 0 1.536900 -1.035414 0.247050 7 7 0 -1.809548 2.731369 -0.433525 8 7 0 -3.459843 3.749819 0.707982 9 7 0 8.612170 1.017441 -1.643652 10 6 0 -1.548992 -0.227377 -0.153786 11 6 0 -0.892899 -1.582427 0.254267 12 6 0 -1.400883 0.801086 0.990615 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803450 -2.536944 -0.940213 15 6 0 0.470510 -1.411108 0.874467 16 6 0 -3.957856 -0.859281 0.478598 17 6 0 -3.517295 -0.278528 -1.772414 18 6 0 2.641097 -0.992002 1.073310 19 6 0 -5.295856 -1.076201 0.211076 20 6 0 -4.853219 -0.484083 -2.093818 21 6 0 -3.086812 2.660111 1.352023 22 6 0 2.395865 -1.350546 2.367408 23 6 0 -5.720542 -0.879301 -1.091544 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652979 3.745241 -0.378289 26 6 0 5.119438 -0.637651 1.247366 27 6 0 3.985954 -0.089360 -0.805800 28 6 0 6.322553 -0.229872 0.699570 29 6 0 5.185186 0.320050 -1.363218 30 6 0 6.361198 0.252946 -0.611901 31 6 0 7.606797 0.676027 -1.183742 32 1 0 -1.543584 -2.021500 1.015019 33 1 0 -0.341146 1.025303 1.121039 34 1 0 -1.805785 0.414224 1.924121 35 1 0 -0.140026 -2.123286 -1.698988 36 1 0 -1.788612 -2.697631 -1.382197 37 1 0 -0.408848 -3.503379 -0.619118 38 1 0 -1.035539 1.201913 -1.363741 39 1 0 -2.814127 0.022688 -2.538478 40 1 0 -5.978577 -1.386713 0.991357 41 1 0 -5.223750 -0.343249 -3.101749 42 1 0 -3.491576 2.291192 2.283628 43 1 0 3.081601 -1.391254 3.199720 44 1 0 -2.680972 4.504527 -1.146564 45 1 0 5.108600 -1.019390 2.261939 46 1 0 3.068355 -0.041293 -1.378723 47 1 0 7.236040 -0.286094 1.280161 48 1 0 5.216736 0.693698 -2.380217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629866 4.257932 6.293239 0.000000 5 N 5.098626 3.575243 6.179239 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122243 4.781452 7 N 5.972409 4.704378 6.520918 2.794751 1.352932 8 N 7.172572 4.918220 6.351559 4.797427 2.187009 9 N 9.349650 12.790718 15.768202 9.512659 11.010162 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691029 2.935884 6.377609 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118979 6.393305 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031550 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222278 9.962090 4.401701 5.638653 19 C 6.514865 2.335384 2.342224 4.862634 4.488624 20 C 7.391055 4.105140 2.351971 4.136254 4.658706 21 C 5.970957 3.764671 6.074133 4.212977 1.341372 22 C 1.717605 5.978145 10.132127 5.149390 5.873147 23 C 7.476085 3.587680 1.340416 4.990328 4.980387 24 C 3.983939 7.597604 11.121871 5.186148 6.576428 25 C 7.105462 5.327736 6.582121 4.035828 2.089622 26 C 4.709789 8.687754 12.422322 6.556204 7.718379 27 C 4.970124 8.011256 11.059075 4.883551 6.617682 28 C 6.082373 9.956503 13.524233 7.469597 8.721552 29 C 6.287466 9.370213 12.278946 6.048466 7.760943 30 C 6.764311 10.267096 13.463098 7.255032 8.744137 31 C 8.194884 11.660126 14.726882 8.480747 9.978672 32 H 2.772961 2.341068 6.045164 3.301370 4.109911 33 H 3.318803 3.870903 7.431226 2.584764 2.073611 34 H 3.408559 2.281848 6.347069 3.351357 2.059488 35 H 4.370561 4.965087 6.959023 2.509499 5.183329 36 H 4.781767 3.951892 5.468815 3.085939 5.178909 37 H 3.809009 4.631953 7.075531 3.833853 5.939644 38 H 5.231713 4.594307 6.399427 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873604 40 H 6.910530 2.573424 2.606446 5.833408 5.183473 41 H 8.348629 5.187932 2.590097 4.760245 5.460958 42 H 5.864599 3.388152 6.100484 4.883942 2.130337 43 H 2.453821 6.789147 11.090148 6.193771 6.699906 44 H 8.045486 6.330036 7.073705 4.634141 3.130760 45 H 4.441693 8.666977 12.657844 7.060161 7.985159 46 H 4.893055 7.386579 10.135363 3.942123 5.942246 47 H 6.784520 10.817285 14.517734 8.512141 9.637974 48 H 7.108815 9.843571 12.398713 6.192860 8.047505 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933856 2.250279 0.000000 9 N 7.605814 10.630812 12.598793 0.000000 10 C 3.215015 2.983340 4.495786 10.344973 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543471 2.433346 3.607524 10.356032 1.545744 13 C 4.661412 3.415419 4.392586 11.794260 1.534859 14 C 3.023479 5.387401 7.021137 10.088726 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282518 4.641599 12.885324 2.569405 17 C 5.495088 3.710593 4.731094 12.199181 2.548880 18 C 1.379797 5.995189 7.735619 6.861010 4.432523 19 C 6.832973 5.202638 5.187325 14.186491 3.859096 20 C 6.827683 4.728598 5.264742 13.556324 3.840253 21 C 6.021344 2.196512 1.319623 12.187642 3.601380 22 C 2.309339 6.495596 7.940828 7.767780 4.814543 23 C 7.381508 5.363375 5.456905 14.468209 4.325069 24 C 2.456619 6.692316 8.566934 5.386746 5.534372 25 C 6.387550 1.319986 1.353158 11.659572 4.129272 26 C 3.740779 7.885844 9.651160 4.826643 6.826383 27 C 2.828670 6.456233 8.512974 4.829998 5.574925 28 C 4.874028 8.728340 10.560932 3.505542 7.917666 29 C 4.211916 7.456882 9.528364 3.508449 6.863785 30 C 5.066707 8.540228 10.508238 2.591493 7.937989 31 C 6.466827 9.667204 11.640333 1.157089 9.257722 32 H 3.324383 4.975820 6.088879 10.928999 2.141265 33 H 2.921894 2.735605 4.161716 9.370455 2.157146 34 H 4.010930 3.305702 3.916771 11.028448 2.189815 35 H 2.789733 5.287378 7.162964 9.298825 2.822641 36 H 4.059118 5.511302 6.980793 11.047460 2.769218 37 H 3.259913 6.392846 7.979890 10.142300 3.499807 38 H 3.770640 1.950289 4.081803 9.653532 1.941776 39 H 5.273536 3.574486 4.984773 11.504369 2.711061 40 H 7.560410 6.030729 5.727852 15.020424 4.719814 41 H 7.576274 5.313141 5.863329 13.978920 4.712511 42 H 6.363924 3.225817 2.147385 12.788536 4.007220 43 H 3.351265 7.356618 8.685038 7.736101 5.834638 44 H 7.100954 2.100451 2.148387 11.829705 4.965673 45 H 4.100863 8.318323 9.928664 5.628261 7.126468 46 H 2.444744 5.689903 7.832257 5.650220 4.780689 47 H 5.840291 9.688368 11.446305 3.484483 8.901485 48 H 4.840822 7.570362 9.703602 3.489457 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480139 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422624 5.905069 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862196 5.814054 20 C 4.733286 4.804583 2.435015 4.684621 6.165402 21 C 4.900760 2.535537 3.615907 6.121885 5.427469 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530790 7.036631 5.330404 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166608 6.682101 8.333415 6.593438 4.727560 27 C 5.211161 5.747870 7.034554 5.380253 4.114445 28 C 7.354621 7.797374 9.430519 7.667555 5.972631 29 C 6.571057 7.010580 8.300521 6.648692 5.498392 30 C 7.532646 7.944709 9.420310 7.695678 6.299093 31 C 8.911415 9.267242 10.721582 9.006373 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834568 4.233022 3.100827 35 H 2.162070 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755747 39 H 3.750591 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073633 3.421957 5.642334 6.450192 41 H 5.617354 5.715878 3.420722 5.387354 7.026750 42 H 5.086880 2.874595 3.923990 6.397661 5.602757 43 H 4.950646 5.457028 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353405 6.877774 8.607190 6.892684 4.856995 46 H 4.553382 5.128104 6.179796 4.627251 3.701630 47 H 8.295335 8.709893 10.418301 8.638854 6.870418 48 H 7.031991 7.427444 8.542411 6.982357 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729305 4.310803 6.798864 4.487947 4.987983 22 C 6.646707 7.297452 1.365057 7.992973 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249583 9.165304 25 C 4.861953 4.345267 7.250921 5.529780 5.066684 26 C 9.112485 9.156483 2.509589 10.475905 10.518602 27 C 8.083722 7.567619 2.480818 9.389350 8.941240 28 C 10.302029 10.145722 3.778048 11.659431 11.522393 29 C 9.400974 8.732634 3.759061 10.690190 10.097028 30 C 10.435952 9.960616 4.269541 11.761413 11.335892 31 C 11.783962 11.180480 5.703927 13.095583 12.546956 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600773 5.458343 5.742156 34 H 2.888384 4.132013 4.740898 4.163711 5.122269 35 H 4.573337 3.848957 4.086573 5.597081 5.005704 36 H 3.398191 2.998778 5.344250 4.179511 3.846819 37 H 4.559790 4.625169 4.298080 5.519353 5.571653 38 H 4.022769 2.918532 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660742 4.801624 7.060730 4.346290 5.358942 43 H 7.565808 8.337007 2.207954 8.900171 9.581538 44 H 5.748220 4.895788 7.966435 6.310732 5.522878 45 H 9.241568 9.551489 2.739008 10.604810 10.885634 46 H 7.313439 6.601671 2.664370 8.576627 7.966101 47 H 11.237186 11.178214 4.653450 12.602208 12.552813 48 H 9.734357 8.808969 4.626268 10.970959 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043312 8.835298 0.000000 24 C 7.775662 2.538227 9.791867 0.000000 25 C 2.087989 7.680933 5.595093 7.925375 0.000000 26 C 8.844700 3.029945 11.092072 1.398755 9.069893 27 C 7.889221 3.766725 9.742777 1.398227 7.678695 28 C 9.864778 4.410949 12.192866 2.419302 9.875397 29 C 9.015230 4.948613 10.974841 2.418631 8.610392 30 C 9.945669 5.212613 12.144154 2.795255 9.669854 31 C 11.167810 6.623555 13.418104 4.229659 10.739266 32 H 4.940912 4.218814 4.815517 5.690457 6.035509 33 H 3.203847 3.832666 6.120535 4.605624 3.871772 34 H 2.648081 4.578732 5.108107 5.994939 4.136968 35 H 6.393207 4.854219 5.749664 4.886784 6.519109 36 H 6.153591 5.777891 4.341759 6.391555 6.577656 37 H 7.003249 4.628223 5.943320 5.360817 7.591878 38 H 3.702626 5.675479 5.133692 5.598719 3.171080 39 H 4.708116 7.286804 3.369636 7.427934 4.306946 40 H 4.986900 8.486820 2.159289 9.959132 6.266777 41 H 5.781243 9.433179 2.138943 9.846517 5.544534 42 H 1.080659 6.923240 5.139270 8.155109 3.146953 43 H 7.607684 1.079181 9.805853 2.942459 8.489472 44 H 3.132014 8.509064 6.182849 8.500622 1.080530 45 H 9.029477 2.734908 11.337363 2.159061 9.482333 46 H 7.255387 4.024908 8.833428 2.140989 6.933424 47 H 10.735295 5.073702 13.185215 3.402323 10.807165 48 H 9.313716 5.888650 11.124705 3.401640 8.674794 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511006 8.384840 33 H 5.709584 4.866104 6.793966 6.099939 6.965703 34 H 7.037269 6.422640 8.245258 7.725875 8.553188 35 H 6.208870 4.685973 7.148638 5.868604 7.006721 36 H 7.673283 6.362462 8.730097 7.598724 8.701647 37 H 6.500624 5.568183 7.600431 6.816561 7.742322 38 H 6.934380 5.214794 7.774882 6.282922 7.495166 39 H 8.815334 7.018249 9.696786 8.090653 9.378235 40 H 11.126211 10.208074 12.358852 11.536319 12.551054 41 H 11.224215 9.494971 12.156479 10.573949 11.864476 42 H 9.154317 8.433567 10.255834 9.616189 10.469751 43 H 2.921024 4.307780 4.254801 5.307921 5.290331 44 H 9.644651 8.103568 10.338578 8.912532 10.006130 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282741 3.277210 0.000000 34 H 9.915849 2.613038 1.778631 0.000000 35 H 8.253175 3.057151 4.231620 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540449 1.774279 37 H 9.057417 2.480725 4.851978 4.875153 1.772862 38 H 8.660193 4.038193 2.586021 3.467530 3.459954 39 H 10.528904 4.291891 4.529121 4.591823 3.529980 40 H 13.912166 4.480254 6.133129 4.639570 6.470639 41 H 13.013094 5.771302 6.598840 6.124999 5.566014 42 H 11.739051 4.899322 3.588775 2.548361 6.825081 43 H 6.630670 5.153878 4.677163 5.364089 5.908645 44 H 10.977112 6.968151 4.766740 5.188991 7.119655 45 H 4.581282 6.841826 5.931455 7.069519 6.667503 46 H 4.598915 5.560684 4.360175 5.905381 3.838095 47 H 2.670947 8.953420 7.691477 9.091740 8.164371 48 H 2.672875 8.037528 6.577143 8.241434 6.090515 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128706 4.680006 2.435970 0.000000 40 H 4.990798 6.172178 6.056492 4.945695 0.000000 41 H 4.505568 6.271614 4.790543 2.501493 4.290932 42 H 6.420803 7.176782 4.530116 5.371941 4.624080 43 H 6.813189 5.588187 6.670872 8.347799 9.325433 44 H 7.261055 8.340702 3.696198 4.694895 7.081781 45 H 7.979208 6.701711 7.471961 9.321992 11.165787 46 H 5.535908 4.965278 4.288092 5.996059 9.448514 47 H 9.713290 8.508966 8.810415 10.755612 13.263516 48 H 7.846787 7.236306 6.354719 8.060401 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477865 7.589881 0.000000 44 H 5.812866 4.161989 9.319746 0.000000 45 H 11.661208 9.215393 2.264165 10.139477 0.000000 46 H 8.474609 7.866766 4.773333 7.333017 4.286454 47 H 13.207981 11.078407 4.708019 11.277684 2.455119 48 H 10.516635 10.006905 6.327837 8.855400 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992839695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 -0.000001018 -0.000000731 2 9 0.000000118 -0.000000837 -0.000000216 3 9 -0.000000060 0.000000194 -0.000000087 4 8 -0.000000065 0.000000443 0.000000119 5 7 -0.000000132 -0.000000380 0.000000900 6 7 -0.000000014 0.000000052 -0.000000387 7 7 0.000000032 0.000000259 0.000001293 8 7 -0.000000165 -0.000000439 0.000001600 9 7 -0.000000077 0.000001032 0.000000014 10 6 0.000000005 -0.000000050 0.000000069 11 6 0.000000068 -0.000000099 -0.000000513 12 6 0.000000054 -0.000000471 0.000000404 13 6 -0.000000029 0.000000042 -0.000000051 14 6 0.000000077 0.000000309 -0.000000921 15 6 0.000000139 -0.000000314 -0.000000534 16 6 0.000000078 -0.000000371 -0.000000086 17 6 -0.000000068 0.000000524 0.000000081 18 6 0.000000060 -0.000000290 -0.000000463 19 6 0.000000016 -0.000000335 -0.000000160 20 6 -0.000000102 0.000000577 0.000000060 21 6 -0.000000071 -0.000000724 0.000001188 22 6 0.000000179 -0.000000880 -0.000000563 23 6 0.000000075 0.000000171 -0.000000025 24 6 0.000000045 -0.000000003 -0.000000374 25 6 -0.000000288 -0.000000094 0.000001568 26 6 0.000000181 -0.000000200 -0.000000426 27 6 -0.000000006 0.000000500 -0.000000277 28 6 0.000000009 0.000000097 -0.000000464 29 6 0.000000084 0.000000714 0.000000017 30 6 0.000000038 0.000000556 -0.000000210 31 6 -0.000000377 0.000000726 0.000000103 32 1 0.000000154 -0.000000471 -0.000000676 33 1 -0.000000006 -0.000000449 0.000000455 34 1 0.000000035 -0.000000847 0.000000289 35 1 0.000000017 0.000000650 -0.000000779 36 1 0.000000060 0.000000450 -0.000000929 37 1 0.000000125 0.000000221 -0.000001308 38 1 -0.000000100 0.000000496 0.000000543 39 1 -0.000000112 0.000000845 0.000000176 40 1 0.000000116 -0.000000667 -0.000000224 41 1 -0.000000123 0.000000950 0.000000137 42 1 -0.000000057 -0.000001052 0.000001072 43 1 0.000000225 -0.000001125 -0.000000639 44 1 -0.000000264 0.000000320 0.000001920 45 1 0.000000129 -0.000000611 -0.000000546 46 1 -0.000000055 0.000000630 -0.000000129 47 1 0.000000025 -0.000000135 -0.000000371 48 1 -0.000000164 0.000001106 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000062 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.14D-11 DEPred=-1.59D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.80177149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36868 0.63132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 -0.00000 0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85523 -0.00000 -0.00000 0.00000 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1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 -0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 -0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 -0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 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2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A74 2.10355 0.00000 -0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 -0.00000 0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 0.00000 -0.00000 0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A82 2.09420 0.00000 -0.00000 0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A84 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 A85 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D2 3.12449 0.00000 -0.00000 0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 -0.00000 0.00000 -0.00000 -0.00479 D4 3.13124 0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79978 0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 -0.00000 -0.00000 0.00000 -0.00000 3.11044 D9 0.00171 -0.00000 0.00000 -0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 -0.00001 -0.00000 -0.00001 -0.99011 D11 1.09651 -0.00000 -0.00001 0.00000 -0.00001 1.09651 D12 -3.12425 -0.00000 -0.00001 0.00000 -0.00001 -3.12425 D13 2.11075 -0.00000 -0.00001 0.00000 -0.00001 2.11074 D14 -2.08582 -0.00000 -0.00001 0.00000 -0.00001 -2.08583 D15 -0.02339 -0.00000 -0.00001 0.00000 -0.00001 -0.02340 D16 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00001 -0.00000 0.00000 -3.11066 D19 0.03582 -0.00000 0.00001 -0.00000 0.00000 0.03582 D20 -0.00603 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 -0.00000 0.00000 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-3.11982 D61 1.06168 -0.00000 -0.00000 0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94783 -0.00000 0.00001 -0.00000 0.00001 1.94784 D64 -1.22013 -0.00000 0.00000 -0.00000 0.00000 -1.22013 D65 -2.15826 -0.00000 0.00001 -0.00000 0.00001 -2.15826 D66 0.95696 -0.00000 0.00000 -0.00000 0.00000 0.95696 D67 -0.09072 -0.00000 0.00001 -0.00000 0.00001 -0.09072 D68 3.02450 -0.00000 0.00000 -0.00000 0.00000 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 0.00000 -3.13882 D71 3.13720 0.00000 -0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 -0.00000 0.00000 -0.00000 3.13823 D74 0.00543 0.00000 -0.00000 0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 0.00000 -0.00000 0.00000 -0.00000 0.00169 D80 -3.13964 0.00000 -0.00000 0.00000 -0.00000 -3.13964 D81 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13223 0.00000 -0.00000 0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D89 -3.02256 -0.00000 -0.00002 -0.00000 -0.00002 -3.02258 D90 0.11999 -0.00000 -0.00002 -0.00000 -0.00002 0.11997 D91 0.12574 -0.00000 -0.00002 -0.00000 -0.00002 0.12572 D92 -3.01490 -0.00000 -0.00002 -0.00000 -0.00002 -3.01492 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D100 3.13857 0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00000 0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 -0.00000 0.00000 -0.00000 0.01527 D103 0.00576 0.00000 -0.00000 0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 0.00000 0.00000 -0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 -0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 -0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.170968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759751 2.566663 2 9 0 -3.543446 -1.055008 1.754650 3 9 0 -7.013407 -1.082254 -1.381407 4 8 0 -0.862330 0.244482 -1.287212 5 7 0 -2.099023 2.037833 0.691484 6 7 0 1.536900 -1.035410 0.247051 7 7 0 -1.809544 2.731374 -0.433517 8 7 0 -3.459854 3.749813 0.707981 9 7 0 8.612170 1.017436 -1.643657 10 6 0 -1.548991 -0.227374 -0.153784 11 6 0 -0.892899 -1.582425 0.254267 12 6 0 -1.400883 0.801087 0.990618 13 6 0 -3.031319 -0.457726 -0.478489 14 6 0 -0.803451 -2.536942 -0.940212 15 6 0 0.470511 -1.411107 0.874468 16 6 0 -3.957856 -0.859280 0.478598 17 6 0 -3.517293 -0.278525 -1.772413 18 6 0 2.641098 -0.992003 1.073310 19 6 0 -5.295856 -1.076200 0.211074 20 6 0 -4.853217 -0.484080 -2.093820 21 6 0 -3.086822 2.660105 1.352022 22 6 0 2.395868 -1.350555 2.367406 23 6 0 -5.720540 -0.879299 -1.091547 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745242 -0.378284 26 6 0 5.119437 -0.637636 1.247370 27 6 0 3.985957 -0.089374 -0.805806 28 6 0 6.322552 -0.229858 0.699573 29 6 0 5.185189 0.320035 -1.363225 30 6 0 6.361198 0.252944 -0.611904 31 6 0 7.606798 0.676023 -1.183745 32 1 0 -1.543583 -2.021498 1.015020 33 1 0 -0.341146 1.025305 1.121043 34 1 0 -1.805786 0.414224 1.924124 35 1 0 -0.140026 -2.123283 -1.698987 36 1 0 -1.788613 -2.697628 -1.382196 37 1 0 -0.408849 -3.503377 -0.619118 38 1 0 -1.035537 1.201917 -1.363736 39 1 0 -2.814124 0.022692 -2.538477 40 1 0 -5.978578 -1.386712 0.991354 41 1 0 -5.223746 -0.343246 -3.101751 42 1 0 -3.491592 2.291180 2.283622 43 1 0 3.081605 -1.391269 3.199716 44 1 0 -2.680971 4.504530 -1.146556 45 1 0 5.108598 -1.019363 2.261948 46 1 0 3.068360 -0.041316 -1.378732 47 1 0 7.236037 -0.286070 1.280168 48 1 0 5.216740 0.693672 -2.380228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098634 3.575241 6.179239 2.942916 0.000000 6 N 2.557510 5.299354 8.704126 3.122241 4.781452 7 N 5.972414 4.704379 6.520923 2.794753 1.352932 8 N 7.172581 4.918212 6.351547 4.797423 2.187009 9 N 9.349650 12.790721 15.768200 9.512658 11.010166 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840854 12 C 3.691035 2.935883 6.377609 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118979 6.393303 2.803604 5.026878 15 C 1.748576 4.124728 7.823435 3.031550 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222281 9.962090 4.401700 5.638656 19 C 6.514868 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105141 2.351971 4.136254 4.658707 21 C 5.970967 3.764662 6.074122 4.212974 1.341372 22 C 1.717605 5.978150 10.132129 5.149391 5.873153 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597606 11.121870 5.186147 6.576430 25 C 7.105468 5.327733 6.582119 4.035827 2.089622 26 C 4.709789 8.687755 12.422321 6.556201 7.718374 27 C 4.970124 8.011260 11.059074 4.883553 6.617693 28 C 6.082374 9.956504 13.524232 7.469594 8.721548 29 C 6.287467 9.370216 12.278944 6.048468 7.760953 30 C 6.764311 10.267098 13.463096 7.255031 8.744140 31 C 8.194884 11.660128 14.726880 8.480747 9.978676 32 H 2.772961 2.341070 6.045164 3.301370 4.109909 33 H 3.318810 3.870902 7.431226 2.584765 2.073611 34 H 3.408567 2.281847 6.347069 3.351357 2.059489 35 H 4.370558 4.965087 6.959020 2.509501 5.183330 36 H 4.781764 3.951891 5.468812 3.085941 5.178908 37 H 3.809003 4.631952 7.075528 3.833854 5.939644 38 H 5.231715 4.594307 6.399428 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873604 40 H 6.910534 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760244 5.460958 42 H 5.864611 3.388138 6.100465 4.883938 2.130337 43 H 2.453821 6.789152 11.090151 6.193773 6.699915 44 H 8.045492 6.330034 7.073706 4.634140 3.130760 45 H 4.441693 8.666977 12.657843 7.060157 7.985149 46 H 4.893056 7.386585 10.135363 3.942129 5.942264 47 H 6.784520 10.817285 14.517732 8.512137 9.637967 48 H 7.108815 9.843575 12.398712 6.192863 8.047520 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630812 12.598804 0.000000 10 C 3.215014 2.983342 4.495782 10.344973 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543471 2.433346 3.607524 10.356035 1.545744 13 C 4.661411 3.415423 4.392577 11.794260 1.534859 14 C 3.023480 5.387403 7.021133 10.088724 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502452 4.282521 4.641590 12.885325 2.569405 17 C 5.495086 3.710598 4.731084 12.199179 2.548880 18 C 1.379797 5.995188 7.735625 6.861010 4.432523 19 C 6.832972 5.202642 5.187313 14.186491 3.859096 20 C 6.827681 4.728603 5.264731 13.556321 3.840253 21 C 6.021345 2.196512 1.319623 12.187652 3.601376 22 C 2.309339 6.495599 7.940839 7.767781 4.814545 23 C 7.381507 5.363381 5.456893 14.468207 4.325070 24 C 2.456619 6.692314 8.566940 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659576 4.129270 26 C 3.740780 7.885835 9.651160 4.826643 6.826381 27 C 2.828669 6.456241 8.512990 4.829998 5.574928 28 C 4.874029 8.728332 10.560934 3.505541 7.917665 29 C 4.211915 7.456890 9.528380 3.508449 6.863787 30 C 5.066706 8.540227 10.508247 2.591493 7.937989 31 C 6.466827 9.667203 11.640343 1.157089 9.257722 32 H 3.324383 4.975820 6.088875 10.928999 2.141264 33 H 2.921895 2.735603 4.161719 9.370459 2.157146 34 H 4.010930 3.305702 3.916771 11.028452 2.189815 35 H 2.789734 5.287381 7.162961 9.298824 2.822642 36 H 4.059119 5.511306 6.980786 11.047459 2.769218 37 H 3.259915 6.392848 7.979886 10.142299 3.499807 38 H 3.770637 1.950291 4.081800 9.653530 1.941776 39 H 5.273533 3.574492 4.984765 11.504365 2.711061 40 H 7.560410 6.030732 5.727841 15.020424 4.719814 41 H 7.576272 5.313147 5.863318 13.978915 4.712511 42 H 6.363926 3.225817 2.147385 12.788550 4.007214 43 H 3.351265 7.356623 8.685053 7.736102 5.834641 44 H 7.100952 2.100451 2.148387 11.829707 4.965672 45 H 4.100865 8.318308 9.928657 5.628260 7.126465 46 H 2.444741 5.689920 7.832280 5.650219 4.780695 47 H 5.840292 9.688355 11.446302 3.484483 8.901482 48 H 4.840821 7.570376 9.703624 3.489457 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862194 5.814055 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615898 6.121880 5.427471 22 C 3.916006 4.576071 6.192788 4.752209 2.437116 23 C 5.060802 5.081195 2.790246 5.191189 6.517449 24 C 4.939407 5.530792 7.036631 5.330404 3.584172 25 C 5.646418 3.479898 4.221152 6.572850 6.157396 26 C 6.166609 6.682097 8.333414 6.593442 4.727561 27 C 5.211160 5.747878 7.034556 5.380249 4.114445 28 C 7.354622 7.797372 9.430517 7.667558 5.972631 29 C 6.571056 7.010587 8.300522 6.648688 5.498391 30 C 7.532646 7.944712 9.420310 7.695677 6.299093 31 C 8.911415 9.267245 10.721581 9.006372 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758330 1.088596 2.834568 4.233022 3.100829 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073633 3.421957 5.642332 6.450194 41 H 5.617353 5.715878 3.420722 5.387352 7.026749 42 H 5.086875 2.874595 3.923977 6.397654 5.602759 43 H 4.950645 5.457036 7.195035 5.791824 3.496425 44 H 6.496963 4.463365 5.019267 7.290404 7.000796 45 H 6.353407 6.877766 8.607188 6.892692 4.856997 46 H 4.553380 5.128118 6.179799 4.627241 3.701629 47 H 8.295337 8.709888 10.418298 8.638859 6.870418 48 H 7.031989 7.427455 8.542412 6.982350 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729295 4.310794 6.798870 4.487936 4.987973 22 C 6.646710 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249584 9.165302 25 C 4.861951 4.345266 7.250923 5.529777 5.066682 26 C 9.112485 9.156481 2.509589 10.475905 10.518600 27 C 8.083725 7.567619 2.480818 9.389351 8.941239 28 C 10.302028 10.145719 3.778048 11.659431 11.522390 29 C 9.400976 8.732633 3.759061 10.690191 10.097027 30 C 10.435953 9.960614 4.269542 11.761413 11.335889 31 C 11.783962 11.180478 5.703927 13.095583 12.546954 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600777 5.458343 5.742157 34 H 2.888384 4.132014 4.740901 4.163711 5.122270 35 H 4.573336 3.848955 4.086573 5.597079 5.005701 36 H 3.398190 2.998777 5.344249 4.179508 3.846817 37 H 4.559789 4.625168 4.298079 5.519351 5.571651 38 H 4.022770 2.918534 4.926472 5.081354 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660726 4.801611 7.060739 4.346272 5.358926 43 H 7.565812 8.337009 2.207954 8.900174 9.581540 44 H 5.748219 4.895789 7.966436 6.310731 5.522879 45 H 9.241567 9.551487 2.739008 10.604809 10.885633 46 H 7.313443 6.601672 2.664370 8.576629 7.966101 47 H 11.237185 11.178211 4.653450 12.602207 12.552811 48 H 9.734360 8.808969 4.626268 10.970960 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868499 0.000000 23 C 5.043301 8.835300 0.000000 24 C 7.775669 2.538227 9.791867 0.000000 25 C 2.087989 7.680939 5.595092 7.925377 0.000000 26 C 8.844701 3.029944 11.092071 1.398755 9.069887 27 C 7.889236 3.766726 9.742777 1.398227 7.678707 28 C 9.864780 4.410949 12.192865 2.419302 9.875393 29 C 9.015245 4.948614 10.974841 2.418631 8.610403 30 C 9.945678 5.212613 12.144152 2.795255 9.669857 31 C 11.167820 6.623555 13.418102 4.229659 10.739270 32 H 4.940907 4.218814 4.815518 5.690457 6.035507 33 H 3.203850 3.832672 6.120535 4.605627 3.871772 34 H 2.648081 4.578738 5.108108 5.994942 4.136968 35 H 6.393204 4.854217 5.749662 4.886784 6.519109 36 H 6.153584 5.777889 4.341756 6.391555 6.577655 37 H 7.003244 4.628219 5.943318 5.360817 7.591877 38 H 3.702623 5.675480 5.133693 5.598717 3.171079 39 H 4.708109 7.286804 3.369636 7.427932 4.306946 40 H 4.986889 8.486823 2.159289 9.959134 6.266774 41 H 5.781233 9.433179 2.138943 9.846515 5.544533 42 H 1.080659 6.923253 5.139253 8.155118 3.146952 43 H 7.607699 1.079181 9.805856 2.942459 8.489482 44 H 3.132014 8.509069 6.182849 8.500622 1.080530 45 H 9.029471 2.734906 11.337362 2.159061 9.482320 46 H 7.255408 4.024909 8.833428 2.140989 6.933445 47 H 10.735293 5.073702 13.185213 3.402323 10.807155 48 H 9.313736 5.888651 11.124704 3.401640 8.674812 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133867 8.073758 7.511005 8.384840 33 H 5.709580 4.866115 6.793964 6.099948 6.965707 34 H 7.037267 6.422648 8.245256 7.725882 8.553191 35 H 6.208874 4.685968 7.148641 5.868599 7.006720 36 H 7.673287 6.362457 8.730100 7.598720 8.701646 37 H 6.500630 5.568176 7.600436 6.816555 7.742322 38 H 6.934373 5.214798 7.774876 6.282924 7.495164 39 H 8.815331 7.018248 9.696782 8.090651 9.378232 40 H 11.126212 10.208076 12.358852 11.536321 12.551055 41 H 11.224213 9.494969 12.156476 10.573946 11.864473 42 H 9.154321 8.433584 10.255840 9.616206 10.469763 43 H 2.921023 4.307782 4.254801 5.307923 5.290332 44 H 9.644642 8.103579 10.338571 8.912543 10.006131 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282745 3.277209 0.000000 34 H 9.915853 2.613036 1.778631 0.000000 35 H 8.253174 3.057151 4.231622 4.726588 0.000000 36 H 9.984721 2.502766 4.713978 4.540447 1.774279 37 H 9.057416 2.480725 4.851979 4.875152 1.772862 38 H 8.660191 4.038193 2.586019 3.467530 3.459955 39 H 10.528901 4.291891 4.529121 4.591823 3.529978 40 H 13.912166 4.480255 6.133129 4.639571 6.470638 41 H 13.013090 5.771302 6.598841 6.125000 5.566011 42 H 11.739064 4.899314 3.588779 2.548361 6.825076 43 H 6.630671 5.153877 4.677172 5.364097 5.908642 44 H 10.977114 6.968150 4.766739 5.188991 7.119655 45 H 4.581281 6.841829 5.931445 7.069513 6.667511 46 H 4.598915 5.560682 4.360193 5.905393 3.838084 47 H 2.670946 8.953421 7.691472 9.091736 8.164376 48 H 2.672875 8.037527 6.577156 8.241445 6.090507 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804892 0.000000 39 H 3.128705 4.680004 2.435972 0.000000 40 H 4.990796 6.172177 6.056493 4.945695 0.000000 41 H 4.505566 6.271612 4.790545 2.501493 4.290932 42 H 6.420792 7.176775 4.530113 5.371931 4.624062 43 H 6.813186 5.588181 6.670874 8.347799 9.325438 44 H 7.261054 8.340702 3.696197 4.694896 7.081780 45 H 7.979215 6.701723 7.471952 9.321989 11.165788 46 H 5.535900 4.965265 4.288102 5.996059 9.448517 47 H 9.713295 8.508974 8.810407 10.755608 13.263516 48 H 7.846780 7.236296 6.354725 8.060399 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240417 0.000000 43 H 10.477867 7.589899 0.000000 44 H 5.812867 4.161989 9.319754 0.000000 45 H 11.661206 9.215391 2.264161 10.139462 0.000000 46 H 8.474608 7.866787 4.773335 7.333037 4.286455 47 H 13.207978 11.078410 4.708018 11.277672 2.455119 48 H 10.516632 10.006926 6.327840 8.855418 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992295641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3134 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1423 432. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000000903 -0.000000725 2 9 0.000000131 -0.000000845 -0.000000199 3 9 -0.000000077 0.000000205 -0.000000087 4 8 -0.000000064 0.000000463 0.000000173 5 7 -0.000000161 -0.000000349 0.000000923 6 7 -0.000000018 -0.000000055 -0.000000324 7 7 -0.000000108 0.000000170 0.000001263 8 7 0.000000088 -0.000000367 0.000001748 9 7 -0.000000211 0.000001018 0.000000088 10 6 -0.000000007 -0.000000071 0.000000093 11 6 0.000000098 -0.000000092 -0.000000599 12 6 0.000000043 -0.000000466 0.000000346 13 6 -0.000000056 0.000000028 -0.000000022 14 6 0.000000054 0.000000315 -0.000000914 15 6 0.000000134 -0.000000369 -0.000000581 16 6 0.000000152 -0.000000359 -0.000000146 17 6 -0.000000066 0.000000532 0.000000100 18 6 0.000000126 -0.000000279 -0.000000429 19 6 -0.000000071 -0.000000332 -0.000000234 20 6 -0.000000101 0.000000574 0.000000061 21 6 -0.000000091 -0.000000771 0.000001165 22 6 0.000000199 -0.000000838 -0.000000589 23 6 0.000000104 0.000000152 0.000000036 24 6 0.000000078 -0.000000032 -0.000000356 25 6 -0.000000336 -0.000000113 0.000001433 26 6 0.000000083 -0.000000237 -0.000000515 27 6 -0.000000061 0.000000517 -0.000000150 28 6 -0.000000061 0.000000025 -0.000000379 29 6 -0.000000053 0.000000741 -0.000000012 30 6 -0.000000036 0.000000531 -0.000000128 31 6 0.000000051 0.000000833 -0.000000110 32 1 0.000000143 -0.000000493 -0.000000650 33 1 0.000000013 -0.000000440 0.000000456 34 1 0.000000023 -0.000000848 0.000000296 35 1 0.000000018 0.000000657 -0.000000767 36 1 0.000000050 0.000000438 -0.000000943 37 1 0.000000139 0.000000209 -0.000001321 38 1 -0.000000089 0.000000496 0.000000534 39 1 -0.000000109 0.000000850 0.000000178 40 1 0.000000131 -0.000000665 -0.000000225 41 1 -0.000000120 0.000000957 0.000000145 42 1 -0.000000050 -0.000001039 0.000001102 43 1 0.000000217 -0.000001086 -0.000000648 44 1 -0.000000280 0.000000345 0.000001914 45 1 0.000000136 -0.000000674 -0.000000549 46 1 -0.000000079 0.000000663 -0.000000132 47 1 0.000000077 -0.000000164 -0.000000387 48 1 -0.000000137 0.000001166 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000526 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 0.000000027 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.23D-11 DEPred=-2.17D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.51893147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.064847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759743 2.566665 2 9 0 -3.543445 -1.055011 1.754650 3 9 0 -7.013409 -1.082253 -1.381404 4 8 0 -0.862331 0.244478 -1.287214 5 7 0 -2.099022 2.037831 0.691481 6 7 0 1.536900 -1.035414 0.247051 7 7 0 -1.809547 2.731369 -0.433523 8 7 0 -3.459844 3.749819 0.707983 9 7 0 8.612170 1.017440 -1.643654 10 6 0 -1.548992 -0.227377 -0.153786 11 6 0 -0.892899 -1.582427 0.254266 12 6 0 -1.400884 0.801086 0.990616 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803450 -2.536944 -0.940213 15 6 0 0.470510 -1.411108 0.874467 16 6 0 -3.957856 -0.859282 0.478598 17 6 0 -3.517294 -0.278527 -1.772413 18 6 0 2.641097 -0.992002 1.073310 19 6 0 -5.295856 -1.076201 0.211075 20 6 0 -4.853219 -0.484081 -2.093818 21 6 0 -3.086814 2.660110 1.352023 22 6 0 2.395866 -1.350547 2.367408 23 6 0 -5.720541 -0.879300 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652979 3.745241 -0.378288 26 6 0 5.119438 -0.637646 1.247367 27 6 0 3.985955 -0.089365 -0.805802 28 6 0 6.322552 -0.229867 0.699571 29 6 0 5.185187 0.320044 -1.363220 30 6 0 6.361198 0.252945 -0.611902 31 6 0 7.606798 0.676026 -1.183743 32 1 0 -1.543583 -2.021501 1.015019 33 1 0 -0.341147 1.025303 1.121041 34 1 0 -1.805787 0.414223 1.924121 35 1 0 -0.140026 -2.123284 -1.698988 36 1 0 -1.788612 -2.697630 -1.382197 37 1 0 -0.408848 -3.503378 -0.619120 38 1 0 -1.035538 1.201914 -1.363739 39 1 0 -2.814126 0.022690 -2.538477 40 1 0 -5.978577 -1.386714 0.991356 41 1 0 -5.223749 -0.343246 -3.101749 42 1 0 -3.491580 2.291190 2.283627 43 1 0 3.081601 -1.391255 3.199719 44 1 0 -2.680971 4.504528 -1.146562 45 1 0 5.108599 -1.019381 2.261942 46 1 0 3.068357 -0.041301 -1.378726 47 1 0 7.236039 -0.286085 1.280164 48 1 0 5.216738 0.693689 -2.380221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098627 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122243 4.781452 7 N 5.972409 4.704379 6.520918 2.794751 1.352932 8 N 7.172572 4.918220 6.351557 4.797426 2.187009 9 N 9.349650 12.790719 15.768202 9.512659 11.010163 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691029 2.935884 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118978 6.393306 2.803602 5.026878 15 C 1.748576 4.124726 7.823435 3.031550 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222279 9.962091 4.401700 5.638654 19 C 6.514865 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970958 3.764671 6.074130 4.212977 1.341372 22 C 1.717605 5.978146 10.132128 5.149389 5.873147 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983939 7.597604 11.121871 5.186147 6.576428 25 C 7.105462 5.327737 6.582119 4.035828 2.089622 26 C 4.709789 8.687754 12.422322 6.556203 7.718377 27 C 4.970124 8.011257 11.059075 4.883552 6.617686 28 C 6.082374 9.956503 13.524233 7.469596 8.721551 29 C 6.287467 9.370214 12.278946 6.048467 7.760947 30 C 6.764311 10.267096 13.463097 7.255031 8.744138 31 C 8.194884 11.660127 14.726882 8.480747 9.978673 32 H 2.772961 2.341069 6.045165 3.301370 4.109911 33 H 3.318802 3.870902 7.431225 2.584765 2.073611 34 H 3.408561 2.281847 6.347067 3.351357 2.059488 35 H 4.370561 4.965087 6.959023 2.509499 5.183329 36 H 4.781767 3.951891 5.468816 3.085940 5.178909 37 H 3.809009 4.631952 7.075532 3.833853 5.939644 38 H 5.231712 4.594307 6.399427 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910531 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864601 3.388151 6.100479 4.883942 2.130337 43 H 2.453821 6.789148 11.090149 6.193770 6.699907 44 H 8.045486 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666977 12.657844 7.060160 7.985156 46 H 4.893055 7.386581 10.135363 3.942125 5.942252 47 H 6.784520 10.817285 14.517733 8.512139 9.637972 48 H 7.108815 9.843572 12.398713 6.192861 8.047510 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933856 2.250279 0.000000 9 N 7.605814 10.630812 12.598794 0.000000 10 C 3.215015 2.983341 4.495785 10.344973 0.000000 11 C 2.490622 4.463422 5.935310 10.035325 1.559848 12 C 3.543472 2.433346 3.607524 10.356033 1.545744 13 C 4.661412 3.415420 4.392585 11.794260 1.534859 14 C 3.023479 5.387401 7.021137 10.088725 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282519 4.641599 12.885324 2.569405 17 C 5.495088 3.710593 4.731092 12.199181 2.548880 18 C 1.379797 5.995188 7.735620 6.861010 4.432523 19 C 6.832973 5.202639 5.187324 14.186491 3.859096 20 C 6.827683 4.728598 5.264740 13.556324 3.840253 21 C 6.021345 2.196512 1.319623 12.187644 3.601380 22 C 2.309339 6.495595 7.940829 7.767780 4.814543 23 C 7.381509 5.363376 5.456903 14.468209 4.325069 24 C 2.456619 6.692315 8.566934 5.386746 5.534372 25 C 6.387550 1.319986 1.353158 11.659572 4.129271 26 C 3.740779 7.885841 9.651158 4.826643 6.826382 27 C 2.828670 6.456236 8.512978 4.829998 5.574926 28 C 4.874028 8.728337 10.560931 3.505542 7.917666 29 C 4.211916 7.456885 9.528368 3.508449 6.863786 30 C 5.066707 8.540227 10.508239 2.591493 7.937989 31 C 6.466827 9.667203 11.640335 1.157089 9.257722 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921895 2.735605 4.161716 9.370457 2.157146 34 H 4.010932 3.305702 3.916771 11.028450 2.189815 35 H 2.789733 5.287378 7.162963 9.298825 2.822641 36 H 4.059118 5.511303 6.980793 11.047460 2.769218 37 H 3.259913 6.392846 7.979890 10.142299 3.499807 38 H 3.770639 1.950289 4.081802 9.653530 1.941776 39 H 5.273536 3.574486 4.984771 11.504368 2.711061 40 H 7.560410 6.030729 5.727851 15.020424 4.719814 41 H 7.576274 5.313141 5.863326 13.978919 4.712511 42 H 6.363926 3.225817 2.147385 12.788539 4.007220 43 H 3.351265 7.356617 8.685039 7.736101 5.834638 44 H 7.100954 2.100451 2.148387 11.829704 4.965673 45 H 4.100863 8.318318 9.928660 5.628261 7.126467 46 H 2.444743 5.689909 7.832264 5.650219 4.780691 47 H 5.840291 9.688363 11.446302 3.484483 8.901484 48 H 4.840822 7.570367 9.703608 3.489457 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422625 5.905069 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733287 4.804582 2.435015 4.684622 6.165403 21 C 4.900760 2.535537 3.615906 6.121884 5.427470 22 C 3.916007 4.576067 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939407 5.530791 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157395 26 C 6.166608 6.682100 8.333414 6.593439 4.727560 27 C 5.211160 5.747873 7.034555 5.380251 4.114445 28 C 7.354621 7.797374 9.430518 7.667556 5.972631 29 C 6.571057 7.010583 8.300521 6.648691 5.498392 30 C 7.532646 7.944711 9.420310 7.695677 6.299093 31 C 8.911415 9.267243 10.721582 9.006373 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755747 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642334 6.450193 41 H 5.617355 5.715877 3.420722 5.387355 7.026750 42 H 5.086881 2.874596 3.923988 6.397661 5.602758 43 H 4.950646 5.457029 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353406 6.877771 8.607189 6.892686 4.856996 46 H 4.553381 5.128110 6.179797 4.627247 3.701629 47 H 8.295336 8.709891 10.418300 8.638855 6.870418 48 H 7.031990 7.427448 8.542411 6.982354 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729304 4.310801 6.798865 4.487945 4.987980 22 C 6.646708 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249584 9.165303 25 C 4.861953 4.345266 7.250921 5.529779 5.066682 26 C 9.112485 9.156483 2.509589 10.475905 10.518602 27 C 8.083723 7.567619 2.480818 9.389350 8.941240 28 C 10.302028 10.145721 3.778048 11.659431 11.522392 29 C 9.400975 8.732634 3.759061 10.690190 10.097028 30 C 10.435953 9.960615 4.269542 11.761413 11.335891 31 C 11.783962 11.180480 5.703927 13.095583 12.546956 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600774 5.458343 5.742156 34 H 2.888382 4.132012 4.740900 4.163709 5.122268 35 H 4.573337 3.848956 4.086574 5.597081 5.005704 36 H 3.398191 2.998779 5.344250 4.179511 3.846820 37 H 4.559790 4.625170 4.298080 5.519354 5.571654 38 H 4.022770 2.918533 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660740 4.801621 7.060733 4.346287 5.358938 43 H 7.565808 8.337007 2.207954 8.900171 9.581539 44 H 5.748220 4.895788 7.966435 6.310733 5.522878 45 H 9.241567 9.551488 2.739008 10.604809 10.885634 46 H 7.313440 6.601672 2.664370 8.576628 7.966102 47 H 11.237185 11.178213 4.653450 12.602207 12.552813 48 H 9.734358 8.808970 4.626268 10.970960 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868490 0.000000 23 C 5.043309 8.835298 0.000000 24 C 7.775664 2.538227 9.791867 0.000000 25 C 2.087989 7.680933 5.595092 7.925375 0.000000 26 C 8.844699 3.029944 11.092072 1.398755 9.069890 27 C 7.889225 3.766726 9.742777 1.398227 7.678698 28 C 9.864777 4.410949 12.192866 2.419302 9.875395 29 C 9.015234 4.948613 10.974841 2.418631 8.610395 30 C 9.945671 5.212613 12.144153 2.795255 9.669854 31 C 11.167812 6.623555 13.418104 4.229659 10.739267 32 H 4.940912 4.218814 4.815518 5.690457 6.035510 33 H 3.203847 3.832666 6.120534 4.605626 3.871772 34 H 2.648081 4.578734 5.108106 5.994941 4.136968 35 H 6.393207 4.854219 5.749664 4.886784 6.519108 36 H 6.153590 5.777891 4.341759 6.391555 6.577656 37 H 7.003249 4.628223 5.943321 5.360817 7.591878 38 H 3.702625 5.675478 5.133692 5.598718 3.171079 39 H 4.708114 7.286804 3.369636 7.427934 4.306945 40 H 4.986898 8.486820 2.159289 9.959133 6.266777 41 H 5.781239 9.433179 2.138943 9.846517 5.544532 42 H 1.080659 6.923242 5.139266 8.155111 3.146953 43 H 7.607686 1.079181 9.805854 2.942459 8.489472 44 H 3.132014 8.509063 6.182849 8.500621 1.080530 45 H 9.029474 2.734907 11.337363 2.159061 9.482327 46 H 7.255394 4.024909 8.833428 2.140989 6.933431 47 H 10.735293 5.073702 13.185214 3.402323 10.807160 48 H 9.313723 5.888650 11.124705 3.401640 8.674799 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709583 4.866109 6.793966 6.099943 6.965705 34 H 7.037270 6.422644 8.245258 7.725879 8.553191 35 H 6.208872 4.685971 7.148639 5.868602 7.006721 36 H 7.673284 6.362460 8.730098 7.598723 8.701647 37 H 6.500626 5.568180 7.600432 6.816558 7.742321 38 H 6.934377 5.214795 7.774879 6.282922 7.495165 39 H 8.815333 7.018249 9.696785 8.090652 9.378234 40 H 11.126211 10.208074 12.358852 11.536320 12.551054 41 H 11.224215 9.494971 12.156479 10.573949 11.864476 42 H 9.154318 8.433572 10.255835 9.616195 10.469755 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644647 8.103571 10.338575 8.912535 10.006129 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282743 3.277210 0.000000 34 H 9.915852 2.613038 1.778631 0.000000 35 H 8.253174 3.057151 4.231621 4.726587 0.000000 36 H 9.984721 2.502766 4.713978 4.540448 1.774279 37 H 9.057416 2.480725 4.851979 4.875153 1.772862 38 H 8.660192 4.038193 2.586021 3.467530 3.459953 39 H 10.528903 4.291892 4.529121 4.591822 3.529980 40 H 13.912166 4.480255 6.133128 4.639569 6.470639 41 H 13.013093 5.771303 6.598840 6.124997 5.566014 42 H 11.739054 4.899322 3.588775 2.548361 6.825080 43 H 6.630671 5.153878 4.677164 5.364091 5.908645 44 H 10.977112 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841827 5.931452 7.069518 6.667506 46 H 4.598915 5.560683 4.360183 5.905386 3.838091 47 H 2.670947 8.953420 7.691475 9.091740 8.164372 48 H 2.672875 8.037528 6.577148 8.241439 6.090512 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128707 4.680006 2.435971 0.000000 40 H 4.990798 6.172179 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790544 2.501493 4.290932 42 H 6.420802 7.176782 4.530115 5.371939 4.624077 43 H 6.813190 5.588187 6.670871 8.347799 9.325434 44 H 7.261055 8.340702 3.696197 4.694894 7.081782 45 H 7.979210 6.701715 7.471957 9.321991 11.165787 46 H 5.535905 4.965273 4.288095 5.996059 9.448515 47 H 9.713292 8.508968 8.810411 10.755611 13.263516 48 H 7.846784 7.236302 6.354721 8.060400 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240428 0.000000 43 H 10.477866 7.589884 0.000000 44 H 5.812865 4.161989 9.319746 0.000000 45 H 11.661208 9.215391 2.264164 10.139471 0.000000 46 H 8.474610 7.866773 4.773333 7.333023 4.286455 47 H 13.207980 11.078407 4.708019 11.277679 2.455119 48 H 10.516635 10.006912 6.327838 8.855405 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992879859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000001030 -0.000000709 2 9 0.000000122 -0.000000847 -0.000000208 3 9 -0.000000002 0.000000197 -0.000000069 4 8 -0.000000081 0.000000438 0.000000155 5 7 -0.000000037 -0.000000357 0.000000871 6 7 0.000000070 0.000000047 -0.000000438 7 7 -0.000000073 0.000000166 0.000001236 8 7 -0.000000284 -0.000000493 0.000001580 9 7 -0.000000095 0.000001025 0.000000026 10 6 0.000000007 -0.000000020 0.000000031 11 6 0.000000088 -0.000000118 -0.000000505 12 6 0.000000027 -0.000000468 0.000000441 13 6 0.000000036 0.000000062 -0.000000050 14 6 0.000000078 0.000000316 -0.000000916 15 6 0.000000060 -0.000000312 -0.000000482 16 6 0.000000035 -0.000000381 -0.000000072 17 6 -0.000000089 0.000000517 0.000000064 18 6 0.000000132 -0.000000283 -0.000000478 19 6 0.000000048 -0.000000336 -0.000000140 20 6 -0.000000081 0.000000575 0.000000084 21 6 -0.000000093 -0.000000661 0.000001220 22 6 0.000000163 -0.000000839 -0.000000625 23 6 -0.000000006 0.000000167 -0.000000091 24 6 0.000000027 -0.000000012 -0.000000351 25 6 -0.000000135 -0.000000018 0.000001648 26 6 0.000000055 -0.000000219 -0.000000431 27 6 -0.000000030 0.000000446 -0.000000169 28 6 0.000000036 0.000000027 -0.000000276 29 6 -0.000000098 0.000000737 -0.000000110 30 6 -0.000000031 0.000000524 -0.000000162 31 6 -0.000000126 0.000000814 -0.000000015 32 1 0.000000137 -0.000000463 -0.000000688 33 1 -0.000000022 -0.000000459 0.000000447 34 1 0.000000066 -0.000000835 0.000000272 35 1 0.000000022 0.000000646 -0.000000790 36 1 0.000000059 0.000000452 -0.000000928 37 1 0.000000128 0.000000214 -0.000001300 38 1 -0.000000122 0.000000492 0.000000552 39 1 -0.000000121 0.000000844 0.000000174 40 1 0.000000103 -0.000000668 -0.000000229 41 1 -0.000000122 0.000000950 0.000000138 42 1 -0.000000023 -0.000001069 0.000001067 43 1 0.000000207 -0.000001128 -0.000000638 44 1 -0.000000259 0.000000317 0.000001907 45 1 0.000000147 -0.000000600 -0.000000583 46 1 -0.000000044 0.000000647 -0.000000130 47 1 0.000000064 -0.000000135 -0.000000383 48 1 -0.000000138 0.000001130 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000049 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 4.96D-11 DEPred=-2.06D-12 R=-2.40D+01 Trust test=-2.40D+01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.38905851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79489 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 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1.09651 -0.00000 0.00000 -0.00002 -0.00002 1.09649 D12 -3.12425 -0.00000 0.00000 -0.00002 -0.00002 -3.12427 D13 2.11075 -0.00000 0.00000 -0.00004 -0.00004 2.11071 D14 -2.08582 -0.00000 0.00000 -0.00004 -0.00004 -2.08586 D15 -0.02339 -0.00000 0.00000 -0.00004 -0.00004 -0.02344 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00002 0.00002 -3.11064 D19 0.03582 -0.00000 0.00000 0.00002 0.00002 0.03584 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 0.00001 0.00001 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D24 0.00339 -0.00000 0.00000 -0.00001 -0.00001 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00001 0.00001 -0.00703 D29 3.13830 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0.00000 0.00000 0.00000 1.14870 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08333 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06542 D50 1.14233 -0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 0.00000 0.00000 -1.99210 D52 -0.97506 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 0.00000 0.00001 0.00001 2.17369 D54 1.12245 0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94783 -0.00000 0.00000 0.00002 0.00002 1.94785 D64 -1.22013 -0.00000 0.00000 0.00001 0.00001 -1.22012 D65 -2.15826 -0.00000 0.00000 0.00002 0.00002 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0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000032 0.000004 NO Predicted change in Energy=-3.979343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739670 -1.759777 2.566656 2 9 0 -3.543451 -1.055003 1.754650 3 9 0 -7.013401 -1.082251 -1.381418 4 8 0 -0.862328 0.244495 -1.287203 5 7 0 -2.099026 2.037835 0.691498 6 7 0 1.536900 -1.035399 0.247053 7 7 0 -1.809534 2.731390 -0.433491 8 7 0 -3.459887 3.749793 0.707977 9 7 0 8.612173 1.017419 -1.643671 10 6 0 -1.548990 -0.227366 -0.153778 11 6 0 -0.892898 -1.582417 0.254270 12 6 0 -1.400885 0.801091 0.990629 13 6 0 -3.031317 -0.457718 -0.478487 14 6 0 -0.803452 -2.536933 -0.940211 15 6 0 0.470513 -1.411104 0.874468 16 6 0 -3.957857 -0.859274 0.478597 17 6 0 -3.517287 -0.278516 -1.772413 18 6 0 2.641102 -0.992006 1.073308 19 6 0 -5.295855 -1.076196 0.211068 20 6 0 -4.853210 -0.484072 -2.093823 21 6 0 -3.086851 2.660086 1.352018 22 6 0 2.395877 -1.350579 2.367399 23 6 0 -5.720535 -0.879294 -1.091554 24 6 0 3.935185 -0.570503 0.506052 25 6 0 -2.652986 3.745245 -0.378268 26 6 0 5.119434 -0.637596 1.247381 27 6 0 3.985965 -0.089414 -0.805822 28 6 0 6.322549 -0.229822 0.699581 29 6 0 5.185196 0.319992 -1.363244 30 6 0 6.361201 0.252938 -0.611911 31 6 0 7.606800 0.676012 -1.183756 32 1 0 -1.543582 -2.021491 1.015023 33 1 0 -0.341149 1.025310 1.121056 34 1 0 -1.805788 0.414222 1.924132 35 1 0 -0.140028 -2.123275 -1.698987 36 1 0 -1.788615 -2.697617 -1.382194 37 1 0 -0.408852 -3.503369 -0.619118 38 1 0 -1.035530 1.201932 -1.363721 39 1 0 -2.814116 0.022702 -2.538474 40 1 0 -5.978579 -1.386710 0.991346 41 1 0 -5.223736 -0.343238 -3.101755 42 1 0 -3.491636 2.291147 2.283606 43 1 0 3.081617 -1.391314 3.199705 44 1 0 -2.680971 4.504539 -1.146535 45 1 0 5.108592 -1.019285 2.261973 46 1 0 3.068372 -0.041383 -1.378757 47 1 0 7.236030 -0.286003 1.280186 48 1 0 5.216752 0.693598 -2.380259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416015 0.000000 3 F 8.726766 4.677202 0.000000 4 O 4.629875 4.257932 6.293237 0.000000 5 N 5.098655 3.575235 6.179239 2.942916 0.000000 6 N 2.557510 5.299358 8.704123 3.122237 4.781450 7 N 5.972429 4.704382 6.520940 2.794758 1.352932 8 N 7.172610 4.918188 6.351510 4.797413 2.187010 9 N 9.349651 12.790728 15.768195 9.512658 11.010180 10 C 3.871306 2.881832 5.665485 1.406702 2.479550 11 C 2.836171 3.091073 6.355013 2.390540 3.840852 12 C 3.691055 2.935882 6.377611 2.405902 1.451350 13 C 5.018825 2.367685 4.130656 2.419016 2.909608 14 C 3.909388 4.118978 6.393295 2.803607 5.026877 15 C 1.748576 4.124734 7.823435 3.031550 4.304788 16 C 5.218971 1.355860 3.584093 3.730771 3.448742 17 C 6.256464 3.611619 3.608557 2.749141 3.667125 18 C 2.536731 6.222289 9.962090 4.401700 5.638664 19 C 6.514879 2.335384 2.342224 4.862633 4.488621 20 C 7.391062 4.105141 2.351970 4.136252 4.658708 21 C 5.970997 3.764636 6.074089 4.212965 1.341372 22 C 1.717605 5.978163 10.132133 5.149396 5.873172 23 C 7.476096 3.587680 1.340415 4.990327 4.980386 24 C 3.983940 7.597613 11.121868 5.186146 6.576437 25 C 7.105489 5.327725 6.582116 4.035824 2.089622 26 C 4.709789 8.687757 12.422318 6.556194 7.718362 27 C 4.970126 8.011272 11.059072 4.883561 6.617724 28 C 6.082374 9.956508 13.524228 7.469588 8.721541 29 C 6.287469 9.370227 12.278941 6.048474 7.760983 30 C 6.764312 10.267105 13.463092 7.255030 8.744151 31 C 8.194885 11.660135 14.726875 8.480745 9.978688 32 H 2.772959 2.341072 6.045164 3.301370 4.109905 33 H 3.318831 3.870902 7.431227 2.584766 2.073611 34 H 3.408588 2.281846 6.347072 3.351358 2.059489 35 H 4.370550 4.965088 6.959011 2.509505 5.183332 36 H 4.781755 3.951888 5.468802 3.085945 5.178906 37 H 3.808985 4.631952 7.075520 3.833857 5.939642 38 H 5.231723 4.594307 6.399433 0.975981 2.460424 39 H 6.470624 4.486010 4.493739 2.329022 3.873607 40 H 6.910547 2.573425 2.606446 5.833408 5.183469 41 H 8.348634 5.187933 2.590097 4.760243 5.460961 42 H 5.864645 3.388097 6.100413 4.883925 2.130337 43 H 2.453820 6.789169 11.090157 6.193780 6.699943 44 H 8.045510 6.330029 7.073709 4.634137 3.130759 45 H 4.441693 8.666977 12.657842 7.060147 7.985120 46 H 4.893058 7.386600 10.135362 3.942146 5.942316 47 H 6.784520 10.817286 14.517728 8.512127 9.637949 48 H 7.108817 9.843588 12.398708 6.192873 8.047564 6 7 8 9 10 6 N 0.000000 7 N 5.084335 0.000000 8 N 6.933859 2.250280 0.000000 9 N 7.605813 10.630814 12.598839 0.000000 10 C 3.215011 2.983347 4.495770 10.344975 0.000000 11 C 2.490623 4.463426 5.935297 10.035323 1.559847 12 C 3.543470 2.433345 3.607524 10.356045 1.545745 13 C 4.661409 3.415434 4.392552 11.794259 1.534859 14 C 3.023483 5.387411 7.021118 10.088721 2.551157 15 C 1.293053 4.906081 6.489270 8.861455 2.556740 16 C 5.502453 4.282530 4.641561 12.885327 2.569406 17 C 5.495081 3.710616 4.731057 12.199173 2.548880 18 C 1.379797 5.995188 7.735644 6.861010 4.432525 19 C 6.832972 5.202654 5.187279 14.186491 3.859096 20 C 6.827677 4.728622 5.264698 13.556314 3.840253 21 C 6.021348 2.196512 1.319623 12.187685 3.601364 22 C 2.309339 6.495609 7.940872 7.767783 4.814552 23 C 7.381505 5.363397 5.456857 14.468203 4.325070 24 C 2.456619 6.692311 8.566961 5.386746 5.534373 25 C 6.387545 1.319986 1.353158 11.659593 4.129267 26 C 3.740782 7.885810 9.651160 4.826643 6.826376 27 C 2.828666 6.456266 8.513037 4.829997 5.574936 28 C 4.874030 8.728310 10.560940 3.505541 7.917661 29 C 4.211912 7.456912 9.528429 3.508449 6.863794 30 C 5.066706 8.540226 10.508276 2.591493 7.937990 31 C 6.466825 9.667204 11.640376 1.157089 9.257723 32 H 3.324384 4.975822 6.088860 10.928998 2.141263 33 H 2.921895 2.735595 4.161727 9.370472 2.157146 34 H 4.010930 3.305702 3.916773 11.028462 2.189816 35 H 2.789737 5.287391 7.162951 9.298820 2.822643 36 H 4.059121 5.511315 6.980764 11.047455 2.769218 37 H 3.259920 6.392854 7.979872 10.142294 3.499807 38 H 3.770628 1.950296 4.081793 9.653528 1.941776 39 H 5.273526 3.574511 4.984743 11.504357 2.711061 40 H 7.560412 6.030742 5.727807 15.020426 4.719815 41 H 7.576266 5.313168 5.863286 13.978905 4.712511 42 H 6.363932 3.225817 2.147385 12.788592 4.007196 43 H 3.351265 7.356640 8.685100 7.736106 5.834650 44 H 7.100946 2.100450 2.148387 11.829719 4.965670 45 H 4.100871 8.318266 9.928637 5.628259 7.126456 46 H 2.444735 5.689971 7.832346 5.650219 4.780711 47 H 5.840294 9.688321 11.446297 3.484483 8.901475 48 H 4.840817 7.570416 9.703690 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524820 2.530061 0.000000 14 C 1.531629 3.902240 3.082159 0.000000 15 C 1.507609 2.899902 3.873273 2.486672 0.000000 16 C 3.157092 3.091455 1.391306 3.844193 4.480144 17 C 3.563007 3.644051 1.393744 3.627383 4.918463 18 C 3.675400 4.422634 5.905071 4.278552 2.219603 19 C 4.432173 4.393485 2.446658 4.862189 5.814058 20 C 4.733283 4.804585 2.435015 4.684613 6.165401 21 C 4.900746 2.535537 3.615873 6.121865 5.427475 22 C 3.916006 4.576087 6.192794 4.752202 2.437115 23 C 5.060801 5.081197 2.790246 5.191183 6.517449 24 C 4.939408 5.530798 7.036632 5.330404 3.584172 25 C 5.646415 3.479897 4.221146 6.572847 6.157397 26 C 6.166611 6.682088 8.333410 6.593453 4.727563 27 C 5.211157 5.747903 7.034560 5.380235 4.114443 28 C 7.354624 7.797366 9.430514 7.667566 5.972633 29 C 6.571054 7.010609 8.300525 6.648676 5.498390 30 C 7.532646 7.944720 9.420309 7.695675 6.299092 31 C 8.911414 9.267254 10.721580 9.006369 7.714852 32 H 1.093124 2.826292 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141512 2.579868 34 H 2.758329 1.088596 2.834569 4.233020 3.100832 35 H 2.162071 4.168418 3.552921 1.089489 2.739091 36 H 2.173475 4.245183 2.716274 1.091656 3.442571 37 H 2.164985 4.701466 4.021578 1.092157 2.716920 38 H 3.223482 2.416014 2.742488 3.769925 3.755744 39 H 3.750587 3.880422 2.126387 3.626148 4.949016 40 H 5.142542 5.073634 3.421957 5.642328 6.450197 41 H 5.617351 5.715881 3.420723 5.387345 7.026746 42 H 5.086859 2.874595 3.923940 6.397631 5.602763 43 H 4.950644 5.457057 7.195044 5.791814 3.496424 44 H 6.496961 4.463364 5.019266 7.290403 7.000796 45 H 6.353414 6.877744 8.607182 6.892714 4.857002 46 H 4.553375 5.128159 6.179808 4.627215 3.701625 47 H 8.295340 8.709874 10.418293 8.638873 6.870421 48 H 7.031985 7.427487 8.542418 6.982329 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627032 6.821506 0.000000 19 C 1.381617 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729264 4.310768 6.798889 4.487902 4.987943 22 C 6.646720 7.297456 1.365057 7.992984 8.555851 23 C 2.360680 2.383025 8.638073 1.384178 1.383112 24 C 7.898370 7.798461 1.474481 9.249586 9.165299 25 C 4.861944 4.345263 7.250930 5.529771 5.066679 26 C 9.112485 9.156475 2.509590 10.475904 10.518595 27 C 8.083731 7.567618 2.480818 9.389355 8.941237 28 C 10.302028 10.145713 3.778049 11.659430 11.522384 29 C 9.400982 8.732631 3.759061 10.690194 10.097022 30 C 10.435956 9.960609 4.269542 11.761413 11.335883 31 C 11.783964 11.180472 5.703927 13.095583 12.546947 32 H 2.732622 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489986 3.600786 5.458344 5.742158 34 H 2.888385 4.132016 4.740908 4.163713 5.122273 35 H 4.573334 3.848948 4.086572 5.597074 5.005693 36 H 3.398184 2.998771 5.344248 4.179501 3.846809 37 H 4.559786 4.625163 4.298077 5.519346 5.571645 38 H 4.022772 2.918539 4.926468 5.081358 4.236784 39 H 3.344957 1.082604 6.620725 3.863494 2.147659 40 H 2.150447 3.863213 8.629102 1.082296 3.405801 41 H 3.832449 2.164096 8.927918 3.393704 1.083075 42 H 3.660679 4.801573 7.060764 4.346218 5.358881 43 H 7.565824 8.337014 2.207955 8.900185 9.581545 44 H 5.748215 4.895791 7.966440 6.310730 5.522882 45 H 9.241565 9.551481 2.739010 10.604808 10.885628 46 H 7.313453 6.601674 2.664369 8.576636 7.966100 47 H 11.237183 11.178203 4.653451 12.602205 12.552804 48 H 9.734367 8.808968 4.626268 10.970964 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868532 0.000000 23 C 5.043268 8.835305 0.000000 24 C 7.775690 2.538228 9.791866 0.000000 25 C 2.087989 7.680959 5.595087 7.925383 0.000000 26 C 8.844703 3.029943 11.092068 1.398755 9.069870 27 C 7.889280 3.766729 9.742777 1.398227 7.678742 28 C 9.864788 4.410949 12.192861 2.419303 9.875381 29 C 9.015290 4.948617 10.974839 2.418632 8.610438 30 C 9.945705 5.212615 12.144149 2.795255 9.669869 31 C 11.167850 6.623557 13.418098 4.229659 10.739284 32 H 4.940891 4.218813 4.815518 5.690458 6.035502 33 H 3.203860 3.832692 6.120536 4.605635 3.871771 34 H 2.648082 4.578755 5.108111 5.994948 4.136968 35 H 6.393195 4.854211 5.749654 4.886784 6.519109 36 H 6.153561 5.777882 4.341747 6.391554 6.577650 37 H 7.003230 4.628206 5.943311 5.360817 7.591874 38 H 3.702616 5.675484 5.133698 5.598712 3.171076 39 H 4.708089 7.286804 3.369636 7.427926 4.306945 40 H 4.986856 8.486833 2.159289 9.959138 6.266767 41 H 5.781205 9.433180 2.138943 9.846510 5.544532 42 H 1.080659 6.923293 5.139201 8.155146 3.146952 43 H 7.607745 1.079181 9.805863 2.942460 8.489511 44 H 3.132014 8.509084 6.182851 8.500624 1.080530 45 H 9.029456 2.734903 11.337360 2.159062 9.482284 46 H 7.255470 4.024913 8.833430 2.140989 6.933504 47 H 10.735291 5.073701 13.185209 3.402323 10.807131 48 H 9.313795 5.888655 11.124702 3.401640 8.674866 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418908 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720102 2.452916 2.454207 1.434405 32 H 6.809181 6.133864 8.073760 7.511003 8.384840 33 H 5.709569 4.866146 6.793958 6.099976 6.965718 34 H 7.037259 6.422671 8.245252 7.725904 8.553200 35 H 6.208886 4.685953 7.148650 5.868585 7.006718 36 H 7.673297 6.362445 8.730108 7.598708 8.701644 37 H 6.500648 5.568156 7.600450 6.816538 7.742319 38 H 6.934356 5.214809 7.774861 6.282933 7.495160 39 H 8.815322 7.018244 9.696773 8.090645 9.378224 40 H 11.126214 10.208081 12.358854 11.536326 12.551058 41 H 11.224206 9.494963 12.156468 10.573938 11.864464 42 H 9.154334 8.433632 10.255859 9.616256 10.469800 43 H 2.921020 4.307787 4.254800 5.307930 5.290336 44 H 9.644620 8.103611 10.338553 8.912574 10.006138 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865401 2.146345 3.400134 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282757 3.277207 0.000000 34 H 9.915862 2.613031 1.778631 0.000000 35 H 8.253170 3.057151 4.231628 4.726589 0.000000 36 H 9.984717 2.502765 4.713980 4.540444 1.774279 37 H 9.057413 2.480724 4.851981 4.875148 1.772863 38 H 8.660188 4.038192 2.586016 3.467530 3.459960 39 H 10.528892 4.291890 4.529122 4.591826 3.529972 40 H 13.912168 4.480257 6.133130 4.639573 6.470633 41 H 13.013080 5.771302 6.598842 6.125003 5.566002 42 H 11.739104 4.899292 3.588793 2.548362 6.825059 43 H 6.630675 5.153875 4.677197 5.364119 5.908633 44 H 10.977123 6.968146 4.766736 5.188992 7.119657 45 H 4.581280 6.841836 5.931419 7.069493 6.667533 46 H 4.598914 5.560677 4.360244 5.905429 3.838053 47 H 2.670947 8.953425 7.691456 9.091724 8.164390 48 H 2.672875 8.037522 6.577195 8.241474 6.090484 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971645 4.804895 0.000000 39 H 3.128702 4.680000 2.435979 0.000000 40 H 4.990788 6.172171 6.056496 4.945695 0.000000 41 H 4.505558 6.271605 4.790552 2.501493 4.290932 42 H 6.420758 7.176752 4.530103 5.371901 4.624008 43 H 6.813177 5.588162 6.670883 8.347802 9.325450 44 H 7.261053 8.340700 3.696196 4.694900 7.081778 45 H 7.979236 6.701756 7.471927 9.321980 11.165789 46 H 5.535875 4.965227 4.288131 5.996059 9.448525 47 H 9.713308 8.508996 8.810386 10.755598 13.263517 48 H 7.846759 7.236267 6.354745 8.060395 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240374 0.000000 43 H 10.477870 7.589954 0.000000 44 H 5.812873 4.161989 9.319780 0.000000 45 H 11.661201 9.215386 2.264149 10.139420 0.000000 46 H 8.474603 7.866848 4.773342 7.333095 4.286455 47 H 13.207969 11.078419 4.708016 11.277640 2.455117 48 H 10.516623 10.006988 6.327848 8.855471 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2989947285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 -0.000000675 -0.000000771 2 9 0.000000164 -0.000000838 -0.000000146 3 9 -0.000000186 0.000000225 -0.000000113 4 8 -0.000000047 0.000000552 0.000000301 5 7 -0.000000345 -0.000000185 0.000001014 6 7 -0.000000235 -0.000000159 -0.000000055 7 7 -0.000000175 0.000000234 0.000001416 8 7 0.000000751 -0.000000277 0.000002021 9 7 -0.000000489 0.000000981 0.000000232 10 6 -0.000000037 -0.000000156 0.000000184 11 6 0.000000173 0.000000022 -0.000000823 12 6 0.000000113 -0.000000420 0.000000172 13 6 -0.000000222 -0.000000026 0.000000062 14 6 -0.000000006 0.000000332 -0.000000920 15 6 0.000000250 -0.000000510 -0.000000760 16 6 0.000000395 -0.000000304 -0.000000339 17 6 -0.000000006 0.000000574 0.000000183 18 6 0.000000191 -0.000000227 -0.000000288 19 6 -0.000000333 -0.000000318 -0.000000449 20 6 -0.000000146 0.000000553 0.000000014 21 6 -0.000000181 -0.000001041 0.000001012 22 6 0.000000247 -0.000000895 -0.000000598 23 6 0.000000262 0.000000086 0.000000283 24 6 0.000000208 -0.000000083 -0.000000372 25 6 -0.000000590 -0.000000280 0.000000983 26 6 0.000000089 -0.000000183 -0.000000747 27 6 -0.000000103 0.000000591 -0.000000039 28 6 -0.000000286 0.000000116 -0.000000667 29 6 0.000000112 0.000000680 0.000000203 30 6 -0.000000074 0.000000510 0.000000004 31 6 0.000000446 0.000000886 -0.000000318 32 1 0.000000129 -0.000000580 -0.000000546 33 1 0.000000045 -0.000000433 0.000000451 34 1 -0.000000034 -0.000000871 0.000000318 35 1 0.000000010 0.000000678 -0.000000711 36 1 0.000000017 0.000000399 -0.000000987 37 1 0.000000183 0.000000152 -0.000001361 38 1 -0.000000027 0.000000480 0.000000514 39 1 -0.000000094 0.000000865 0.000000185 40 1 0.000000186 -0.000000656 -0.000000231 41 1 -0.000000112 0.000000964 0.000000168 42 1 -0.000000135 -0.000001029 0.000001176 43 1 0.000000244 -0.000001025 -0.000000678 44 1 -0.000000320 0.000000406 0.000001940 45 1 0.000000093 -0.000000776 -0.000000431 46 1 -0.000000171 0.000000632 -0.000000163 47 1 0.000000083 -0.000000148 -0.000000396 48 1 -0.000000105 0.000001175 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000554 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 0.000000110 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= -6.82D-12 DEPred=-3.98D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.37050255D-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: 0.46780 0.53220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74265 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 -0.00000 -0.00000 2.05884 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79489 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87220 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 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1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 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3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 -0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 -0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 -0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 -0.00000 0.00000 -0.80295 D35 1.24611 0.00000 0.00000 -0.00000 0.00000 1.24611 D36 1.19603 0.00000 0.00000 -0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 -0.00000 0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 0.00000 -0.87450 D39 1.17675 0.00000 -0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 -0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 0.00000 -0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 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D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 -0.00000 0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 -0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 -0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 -0.00000 0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02263 0.00000 0.00003 -0.00000 0.00003 -3.02260 D90 0.11992 0.00000 0.00003 -0.00000 0.00003 0.11995 D91 0.12566 0.00000 0.00004 -0.00000 0.00003 0.12570 D92 -3.01498 0.00000 0.00004 -0.00000 0.00003 -3.01494 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D102 0.01526 0.00000 0.00001 -0.00000 0.00001 0.01527 D103 0.00575 0.00000 0.00000 -0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 -0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D107 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D108 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00283 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13033 -0.00000 -0.00000 0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.726192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759757 2.566661 2 9 0 -3.543448 -1.055010 1.754649 3 9 0 -7.013405 -1.082251 -1.381411 4 8 0 -0.862329 0.244487 -1.287208 5 7 0 -2.099025 2.037833 0.691490 6 7 0 1.536900 -1.035408 0.247051 7 7 0 -1.809541 2.731379 -0.433506 8 7 0 -3.459863 3.749807 0.707982 9 7 0 8.612172 1.017429 -1.643663 10 6 0 -1.548991 -0.227372 -0.153782 11 6 0 -0.892898 -1.582423 0.254268 12 6 0 -1.400885 0.801087 0.990623 13 6 0 -3.031318 -0.457724 -0.478489 14 6 0 -0.803451 -2.536939 -0.940213 15 6 0 0.470512 -1.411107 0.874467 16 6 0 -3.957856 -0.859279 0.478596 17 6 0 -3.517291 -0.278521 -1.772413 18 6 0 2.641099 -0.992004 1.073309 19 6 0 -5.295856 -1.076200 0.211071 20 6 0 -4.853215 -0.484075 -2.093821 21 6 0 -3.086831 2.660099 1.352022 22 6 0 2.395870 -1.350560 2.367404 23 6 0 -5.720539 -0.879297 -1.091550 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652982 3.745243 -0.378276 26 6 0 5.119435 -0.637618 1.247375 27 6 0 3.985960 -0.089392 -0.805813 28 6 0 6.322550 -0.229842 0.699576 29 6 0 5.185192 0.320015 -1.363234 30 6 0 6.361199 0.252941 -0.611907 31 6 0 7.606799 0.676018 -1.183750 32 1 0 -1.543582 -2.021497 1.015020 33 1 0 -0.341149 1.025305 1.121050 34 1 0 -1.805790 0.414221 1.924127 35 1 0 -0.140027 -2.123279 -1.698988 36 1 0 -1.788613 -2.697624 -1.382197 37 1 0 -0.408849 -3.503374 -0.619120 38 1 0 -1.035534 1.201923 -1.363729 39 1 0 -2.814121 0.022698 -2.538475 40 1 0 -5.978578 -1.386714 0.991350 41 1 0 -5.223743 -0.343240 -3.101752 42 1 0 -3.491607 2.291169 2.283619 43 1 0 3.081608 -1.391280 3.199713 44 1 0 -2.680970 4.504534 -1.146546 45 1 0 5.108595 -1.019329 2.261959 46 1 0 3.068365 -0.041347 -1.378743 47 1 0 7.236033 -0.286040 1.280176 48 1 0 5.216746 0.693638 -2.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098638 3.575240 6.179237 2.942916 0.000000 6 N 2.557510 5.299356 8.704126 3.122240 4.781452 7 N 5.972416 4.704381 6.520928 2.794754 1.352932 8 N 7.172588 4.918208 6.351537 4.797420 2.187009 9 N 9.349651 12.790724 15.768199 9.512658 11.010173 10 C 3.871298 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355015 2.390540 3.840853 12 C 3.691039 2.935883 6.377609 2.405901 1.451351 13 C 5.018818 2.367685 4.130656 2.419016 2.909609 14 C 3.909396 4.118978 6.393302 2.803605 5.026878 15 C 1.748576 4.124730 7.823436 3.031550 4.304786 16 C 5.218962 1.355860 3.584093 3.730771 3.448744 17 C 6.256460 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222284 9.962091 4.401700 5.638659 19 C 6.514872 2.335384 2.342224 4.862634 4.488622 20 C 7.391058 4.105141 2.351971 4.136254 4.658706 21 C 5.970974 3.764657 6.074111 4.212972 1.341372 22 C 1.717605 5.978154 10.132131 5.149391 5.873157 23 C 7.476091 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597609 11.121870 5.186147 6.576433 25 C 7.105472 5.327733 6.582118 4.035826 2.089622 26 C 4.709789 8.687755 12.422320 6.556198 7.718369 27 C 4.970125 8.011265 11.059074 4.883557 6.617707 28 C 6.082374 9.956505 13.524231 7.469591 8.721545 29 C 6.287468 9.370221 12.278944 6.048471 7.760967 30 C 6.764312 10.267101 13.463095 7.255031 8.744145 31 C 8.194885 11.660131 14.726879 8.480746 9.978682 32 H 2.772960 2.341070 6.045166 3.301370 4.109908 33 H 3.318813 3.870902 7.431226 2.584766 2.073611 34 H 3.408572 2.281846 6.347068 3.351358 2.059489 35 H 4.370557 4.965087 6.959018 2.509501 5.183330 36 H 4.781762 3.951889 5.468810 3.085942 5.178907 37 H 3.809000 4.631952 7.075527 3.833855 5.939643 38 H 5.231715 4.594308 6.399431 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910538 2.573424 2.606446 5.833408 5.183470 41 H 8.348631 5.187932 2.590097 4.760244 5.460957 42 H 5.864620 3.388129 6.100449 4.883934 2.130337 43 H 2.453821 6.789157 11.090153 6.193774 6.699922 44 H 8.045495 6.330035 7.073707 4.634139 3.130759 45 H 4.441693 8.666976 12.657843 7.060152 7.985136 46 H 4.893056 7.386592 10.135363 3.942136 5.942287 47 H 6.784520 10.817285 14.517731 8.512132 9.637959 48 H 7.108816 9.843581 12.398711 6.192868 8.047540 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630814 12.598816 0.000000 10 C 3.215014 2.983344 4.495779 10.344975 0.000000 11 C 2.490622 4.463424 5.935305 10.035324 1.559847 12 C 3.543472 2.433345 3.607524 10.356040 1.545744 13 C 4.661411 3.415427 4.392572 11.794260 1.534859 14 C 3.023481 5.387406 7.021129 10.088722 2.551157 15 C 1.293053 4.906080 6.489268 8.861456 2.556739 16 C 5.502453 4.282525 4.641583 12.885326 2.569405 17 C 5.495085 3.710603 4.731077 12.199177 2.548880 18 C 1.379797 5.995187 7.735630 6.861010 4.432524 19 C 6.832973 5.202646 5.187305 14.186492 3.859096 20 C 6.827681 4.728609 5.264722 13.556319 3.840253 21 C 6.021347 2.196512 1.319623 12.187664 3.601373 22 C 2.309339 6.495599 7.940847 7.767782 4.814547 23 C 7.381507 5.363385 5.456883 14.468206 4.325070 24 C 2.456619 6.692313 8.566946 5.386746 5.534373 25 C 6.387548 1.319986 1.353158 11.659582 4.129270 26 C 3.740781 7.885824 9.651156 4.826643 6.826379 27 C 2.828668 6.456253 8.513009 4.829998 5.574932 28 C 4.874029 8.728323 10.560933 3.505542 7.917663 29 C 4.211914 7.456900 9.528399 3.508449 6.863791 30 C 5.066706 8.540227 10.508256 2.591493 7.937990 31 C 6.466826 9.667204 11.640354 1.157089 9.257723 32 H 3.324383 4.975821 6.088872 10.928998 2.141264 33 H 2.921897 2.735600 4.161720 9.370467 2.157146 34 H 4.010933 3.305702 3.916772 11.028459 2.189815 35 H 2.789735 5.287384 7.162958 9.298821 2.822642 36 H 4.059119 5.511309 6.980781 11.047457 2.769218 37 H 3.259916 6.392850 7.979883 10.142295 3.499807 38 H 3.770634 1.950292 4.081798 9.653529 1.941776 39 H 5.273531 3.574497 4.984758 11.504362 2.711061 40 H 7.560411 6.030736 5.727833 15.020425 4.719814 41 H 7.576271 5.313153 5.863309 13.978912 4.712511 42 H 6.363930 3.225817 2.147385 12.788566 4.007210 43 H 3.351265 7.356626 8.685064 7.736104 5.834643 44 H 7.100950 2.100451 2.148387 11.829711 4.965672 45 H 4.100867 8.318290 9.928644 5.628260 7.126461 46 H 2.444739 5.689943 7.832308 5.650219 4.780702 47 H 5.840292 9.688341 11.446295 3.484483 8.901479 48 H 4.840819 7.570395 9.703651 3.489457 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844195 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422629 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814056 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900754 2.535537 3.615892 6.121876 5.427473 22 C 3.916006 4.576075 6.192790 4.752208 2.437116 23 C 5.060803 5.081195 2.790246 5.191188 6.517450 24 C 4.939407 5.530795 7.036632 5.330404 3.584172 25 C 5.646418 3.479898 4.221151 6.572849 6.157396 26 C 6.166610 6.682094 8.333412 6.593447 4.727561 27 C 5.211158 5.747890 7.034558 5.380242 4.114444 28 C 7.354623 7.797370 9.430516 7.667561 5.972632 29 C 6.571055 7.010598 8.300524 6.648682 5.498391 30 C 7.532646 7.944717 9.420310 7.695676 6.299093 31 C 8.911415 9.267250 10.721582 9.006370 7.714853 32 H 1.093124 2.826294 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579864 34 H 2.758330 1.088596 2.834567 4.233021 3.100831 35 H 2.162071 4.168416 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223482 2.416014 2.742487 3.769922 3.755745 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073632 3.421957 5.642331 6.450195 41 H 5.617353 5.715878 3.420722 5.387351 7.026749 42 H 5.086872 2.874596 3.923967 6.397648 5.602761 43 H 4.950645 5.457041 7.195038 5.791822 3.496425 44 H 6.496963 4.463365 5.019268 7.290404 7.000795 45 H 6.353410 6.877757 8.607185 6.892701 4.856999 46 H 4.553378 5.128137 6.179803 4.627229 3.701627 47 H 8.295338 8.709882 10.418296 8.638864 6.870419 48 H 7.031987 7.427470 8.542415 6.982340 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729287 4.310786 6.798876 4.487927 4.987963 22 C 6.646713 7.297454 1.365057 7.992978 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798463 1.474481 9.249585 9.165301 25 C 4.861950 4.345265 7.250924 5.529776 5.066681 26 C 9.112485 9.156479 2.509589 10.475904 10.518598 27 C 8.083728 7.567619 2.480818 9.389353 8.941239 28 C 10.302028 10.145717 3.778048 11.659431 11.522388 29 C 9.400979 8.732633 3.759061 10.690193 10.097026 30 C 10.435954 9.960612 4.269542 11.761414 11.335888 31 C 11.783963 11.180476 5.703928 13.095583 12.546951 32 H 2.732621 3.834485 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600780 5.458343 5.742157 34 H 2.888382 4.132013 4.740905 4.163710 5.122269 35 H 4.573335 3.848953 4.086573 5.597077 5.005699 36 H 3.398188 2.998776 5.344249 4.179506 3.846816 37 H 4.559788 4.625167 4.298079 5.519350 5.571651 38 H 4.022771 2.918536 4.926469 5.081356 4.236781 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660713 4.801600 7.060748 4.346256 5.358912 43 H 7.565815 8.337010 2.207954 8.900178 9.581541 44 H 5.748219 4.895790 7.966436 6.310733 5.522880 45 H 9.241565 9.551484 2.739009 10.604809 10.885631 46 H 7.313448 6.601674 2.664370 8.576633 7.966102 47 H 11.237184 11.178208 4.653450 12.602206 12.552808 48 H 9.734363 8.808969 4.626268 10.970963 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868508 0.000000 23 C 5.043291 8.835301 0.000000 24 C 7.775676 2.538228 9.791866 0.000000 25 C 2.087989 7.680943 5.595090 7.925378 0.000000 26 C 8.844699 3.029944 11.092070 1.398755 9.069878 27 C 7.889254 3.766728 9.742778 1.398227 7.678722 28 C 9.864781 4.410949 12.192863 2.419302 9.875386 29 C 9.015264 4.948615 10.974841 2.418631 8.610418 30 C 9.945688 5.212614 12.144152 2.795255 9.669861 31 C 11.167831 6.623556 13.418101 4.229659 10.739275 32 H 4.940903 4.218813 4.815519 5.690457 6.035507 33 H 3.203852 3.832676 6.120535 4.605631 3.871772 34 H 2.648081 4.578744 5.108107 5.994946 4.136968 35 H 6.393201 4.854216 5.749660 4.886783 6.519109 36 H 6.153578 5.777888 4.341754 6.391554 6.577654 37 H 7.003241 4.628216 5.943317 5.360817 7.591876 38 H 3.702621 5.675479 5.133695 5.598714 3.171078 39 H 4.708102 7.286803 3.369636 7.427930 4.306945 40 H 4.986880 8.486826 2.159289 9.959135 6.266774 41 H 5.781223 9.433179 2.138943 9.846514 5.544532 42 H 1.080659 6.923265 5.139237 8.155128 3.146952 43 H 7.607711 1.079181 9.805858 2.942460 8.489488 44 H 3.132014 8.509071 6.182851 8.500621 1.080530 45 H 9.029462 2.734905 11.337361 2.159061 9.482302 46 H 7.255435 4.024911 8.833429 2.140989 6.933470 47 H 10.735289 5.073701 13.185211 3.402323 10.807143 48 H 9.313762 5.888653 11.124704 3.401640 8.674835 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511004 8.384840 33 H 5.709576 4.866130 6.793962 6.099963 6.965713 34 H 7.037265 6.422660 8.245256 7.725894 8.553197 35 H 6.208879 4.685960 7.148644 5.868592 7.006719 36 H 7.673291 6.362451 8.730103 7.598714 8.701645 37 H 6.500637 5.568166 7.600441 6.816546 7.742319 38 H 6.934365 5.214802 7.774869 6.282929 7.495163 39 H 8.815327 7.018247 9.696779 8.090649 9.378229 40 H 11.126212 10.208078 12.358853 11.536323 12.551056 41 H 11.224211 9.494968 12.156474 10.573944 11.864470 42 H 9.154324 8.433604 10.255846 9.616227 10.469777 43 H 2.921022 4.307784 4.254800 5.307926 5.290333 44 H 9.644631 8.103592 10.338562 8.912556 10.006133 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282752 3.277208 0.000000 34 H 9.915859 2.613035 1.778631 0.000000 35 H 8.253172 3.057151 4.231625 4.726588 0.000000 36 H 9.984719 2.502766 4.713979 4.540446 1.774279 37 H 9.057413 2.480725 4.851980 4.875151 1.772862 38 H 8.660190 4.038192 2.586018 3.467530 3.459956 39 H 10.528898 4.291891 4.529121 4.591823 3.529977 40 H 13.912167 4.480256 6.133129 4.639569 6.470636 41 H 13.013087 5.771304 6.598841 6.124999 5.566009 42 H 11.739079 4.899310 3.588783 2.548362 6.825072 43 H 6.630673 5.153877 4.677177 5.364104 5.908640 44 H 10.977117 6.968149 4.766738 5.188992 7.119655 45 H 4.581281 6.841831 5.931434 7.069505 6.667521 46 H 4.598915 5.560680 4.360218 5.905411 3.838070 47 H 2.670947 8.953422 7.691465 9.091733 8.164382 48 H 2.672875 8.037525 6.577176 8.241460 6.090496 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804892 0.000000 39 H 3.128706 4.680004 2.435975 0.000000 40 H 4.990794 6.172175 6.056495 4.945695 0.000000 41 H 4.505565 6.271612 4.790548 2.501493 4.290932 42 H 6.420783 7.176769 4.530110 5.371921 4.624047 43 H 6.813184 5.588177 6.670874 8.347800 9.325442 44 H 7.261055 8.340701 3.696197 4.694897 7.081781 45 H 7.979224 6.701737 7.471940 9.321985 11.165788 46 H 5.535888 4.965247 4.288115 5.996059 9.448521 47 H 9.713300 8.508983 8.810397 10.755604 13.263516 48 H 7.846770 7.236282 6.354734 8.060398 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240403 0.000000 43 H 10.477868 7.589915 0.000000 44 H 5.812869 4.161989 9.319758 0.000000 45 H 11.661205 9.215386 2.264157 10.139442 0.000000 46 H 8.474607 7.866814 4.773338 7.333062 4.286455 47 H 13.207975 11.078410 4.708017 11.277656 2.455118 48 H 10.516629 10.006953 6.327843 8.855441 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991292190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2227 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000941 -0.000000548 2 9 0.000000130 -0.000000844 -0.000000205 3 9 -0.000000057 0.000000211 -0.000000085 4 8 -0.000000045 0.000000485 0.000000230 5 7 -0.000000192 -0.000000434 0.000001193 6 7 0.000000017 -0.000000001 -0.000000245 7 7 0.000000030 0.000000109 0.000001177 8 7 0.000000188 -0.000000626 0.000001666 9 7 -0.000000296 0.000000986 0.000000126 10 6 -0.000000036 -0.000000041 -0.000000053 11 6 0.000000016 -0.000000133 -0.000000687 12 6 0.000000006 -0.000000403 0.000000334 13 6 -0.000000128 -0.000000002 0.000000125 14 6 0.000000054 0.000000345 -0.000000903 15 6 0.000000338 -0.000000312 -0.000000737 16 6 0.000000117 -0.000000344 -0.000000282 17 6 -0.000000001 0.000000533 0.000000155 18 6 -0.000000125 -0.000000297 -0.000000533 19 6 0.000000056 -0.000000317 -0.000000183 20 6 -0.000000084 0.000000581 0.000000010 21 6 -0.000000156 -0.000000629 0.000001059 22 6 0.000000233 -0.000000870 -0.000000577 23 6 -0.000000010 0.000000107 0.000000084 24 6 0.000000072 -0.000000019 -0.000000393 25 6 -0.000000538 0.000000188 0.000001531 26 6 0.000000115 -0.000000229 -0.000000473 27 6 -0.000000057 0.000000521 -0.000000170 28 6 -0.000000021 0.000000079 -0.000000416 29 6 -0.000000054 0.000000709 -0.000000000 30 6 -0.000000133 0.000000506 -0.000000100 31 6 0.000000235 0.000000888 -0.000000185 32 1 0.000000111 -0.000000514 -0.000000619 33 1 0.000000070 -0.000000445 0.000000445 34 1 0.000000036 -0.000000843 0.000000306 35 1 0.000000014 0.000000659 -0.000000747 36 1 0.000000047 0.000000436 -0.000000943 37 1 0.000000150 0.000000201 -0.000001320 38 1 -0.000000092 0.000000442 0.000000539 39 1 -0.000000101 0.000000859 0.000000158 40 1 0.000000121 -0.000000661 -0.000000250 41 1 -0.000000130 0.000000958 0.000000129 42 1 -0.000000027 -0.000001074 0.000001058 43 1 0.000000211 -0.000001098 -0.000000648 44 1 -0.000000249 0.000000312 0.000001912 45 1 0.000000118 -0.000000658 -0.000000515 46 1 -0.000000081 0.000000618 -0.000000114 47 1 0.000000076 -0.000000128 -0.000000384 48 1 -0.000000114 0.000001130 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000053 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -8.19D-12 DEPred=-3.73D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.25221915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 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2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09108 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.672904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739668 -1.759771 2.566657 2 9 0 -3.543450 -1.055007 1.754649 3 9 0 -7.013403 -1.082248 -1.381416 4 8 0 -0.862328 0.244494 -1.287205 5 7 0 -2.099027 2.037833 0.691498 6 7 0 1.536901 -1.035402 0.247051 7 7 0 -1.809536 2.731388 -0.433492 8 7 0 -3.459883 3.749795 0.707982 9 7 0 8.612174 1.017419 -1.643670 10 6 0 -1.548990 -0.227368 -0.153779 11 6 0 -0.892898 -1.582419 0.254268 12 6 0 -1.400885 0.801089 0.990628 13 6 0 -3.031317 -0.457719 -0.478488 14 6 0 -0.803451 -2.536934 -0.940214 15 6 0 0.470513 -1.411105 0.874467 16 6 0 -3.957856 -0.859276 0.478596 17 6 0 -3.517288 -0.278515 -1.772413 18 6 0 2.641101 -0.992005 1.073308 19 6 0 -5.295855 -1.076196 0.211068 20 6 0 -4.853211 -0.484070 -2.093823 21 6 0 -3.086847 2.660087 1.352021 22 6 0 2.395875 -1.350573 2.367400 23 6 0 -5.720537 -0.879292 -1.091553 24 6 0 3.935185 -0.570503 0.506052 25 6 0 -2.652987 3.745244 -0.378266 26 6 0 5.119433 -0.637593 1.247382 27 6 0 3.985966 -0.089417 -0.805823 28 6 0 6.322548 -0.229819 0.699583 29 6 0 5.185198 0.319988 -1.363245 30 6 0 6.361201 0.252938 -0.611910 31 6 0 7.606801 0.676011 -1.183755 32 1 0 -1.543582 -2.021494 1.015020 33 1 0 -0.341149 1.025308 1.121055 34 1 0 -1.805788 0.414220 1.924131 35 1 0 -0.140027 -2.123274 -1.698989 36 1 0 -1.788614 -2.697618 -1.382197 37 1 0 -0.408850 -3.503370 -0.619122 38 1 0 -1.035530 1.201930 -1.363722 39 1 0 -2.814117 0.022704 -2.538474 40 1 0 -5.978579 -1.386711 0.991346 41 1 0 -5.223738 -0.343234 -3.101754 42 1 0 -3.491631 2.291149 2.283611 43 1 0 3.081614 -1.391303 3.199707 44 1 0 -2.680973 4.504539 -1.146533 45 1 0 5.108590 -1.019280 2.261975 46 1 0 3.068374 -0.041389 -1.378759 47 1 0 7.236029 -0.285998 1.280189 48 1 0 5.216754 0.693591 -2.380261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416011 0.000000 3 F 8.726765 4.677202 0.000000 4 O 4.629872 4.257932 6.293237 0.000000 5 N 5.098648 3.575235 6.179237 2.942916 0.000000 6 N 2.557511 5.299358 8.704125 3.122238 4.781451 7 N 5.972424 4.704381 6.520935 2.794758 1.352932 8 N 7.172602 4.918192 6.351513 4.797415 2.187010 9 N 9.349652 12.790728 15.768197 9.512659 11.010181 10 C 3.871303 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091073 6.355015 2.390540 3.840852 12 C 3.691049 2.935882 6.377609 2.405902 1.451350 13 C 5.018823 2.367685 4.130656 2.419016 2.909608 14 C 3.909391 4.118979 6.393299 2.803606 5.026877 15 C 1.748576 4.124733 7.823436 3.031550 4.304787 16 C 5.218968 1.355860 3.584093 3.730771 3.448741 17 C 6.256462 3.611619 3.608557 2.749141 3.667123 18 C 2.536731 6.222288 9.962091 4.401700 5.638662 19 C 6.514877 2.335384 2.342224 4.862634 4.488619 20 C 7.391061 4.105141 2.351971 4.136253 4.658706 21 C 5.970989 3.764640 6.074091 4.212967 1.341372 22 C 1.717605 5.978160 10.132133 5.149394 5.873167 23 C 7.476095 3.587680 1.340416 4.990327 4.980384 24 C 3.983940 7.597612 11.121869 5.186146 6.576437 25 C 7.105482 5.327726 6.582113 4.035825 2.089622 26 C 4.709789 8.687756 12.422319 6.556194 7.718360 27 C 4.970126 8.011272 11.059074 4.883562 6.617726 28 C 6.082374 9.956506 13.524229 7.469588 8.721539 29 C 6.287469 9.370227 12.278943 6.048475 7.760985 30 C 6.764312 10.267105 13.463094 7.255031 8.744152 31 C 8.194885 11.660135 14.726877 8.480747 9.978689 32 H 2.772960 2.341072 6.045166 3.301370 4.109906 33 H 3.318825 3.870902 7.431226 2.584766 2.073611 34 H 3.408581 2.281845 6.347070 3.351358 2.059489 35 H 4.370553 4.965087 6.959014 2.509504 5.183331 36 H 4.781758 3.951889 5.468806 3.085944 5.178906 37 H 3.808991 4.631952 7.075524 3.833856 5.939642 38 H 5.231719 4.594308 6.399433 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329023 3.873605 40 H 6.910544 2.573424 2.606446 5.833408 5.183467 41 H 8.348634 5.187932 2.590097 4.760243 5.460958 42 H 5.864636 3.388103 6.100418 4.883928 2.130337 43 H 2.453820 6.789165 11.090156 6.193778 6.699935 44 H 8.045504 6.330029 7.073705 4.634139 3.130759 45 H 4.441693 8.666974 12.657842 7.060146 7.985116 46 H 4.893058 7.386601 10.135364 3.942148 5.942320 47 H 6.784519 10.817284 14.517729 8.512127 9.637947 48 H 7.108817 9.843589 12.398711 6.192875 8.047568 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605813 10.630817 12.598837 0.000000 10 C 3.215013 2.983347 4.495772 10.344976 0.000000 11 C 2.490623 4.463426 5.935299 10.035324 1.559847 12 C 3.543471 2.433345 3.607524 10.356046 1.545745 13 C 4.661410 3.415432 4.392557 11.794260 1.534859 14 C 3.023482 5.387410 7.021121 10.088720 2.551157 15 C 1.293053 4.906081 6.489269 8.861455 2.556740 16 C 5.502453 4.282528 4.641565 12.885328 2.569405 17 C 5.495083 3.710612 4.731061 12.199175 2.548880 18 C 1.379797 5.995187 7.735640 6.861011 4.432525 19 C 6.832973 5.202650 5.187283 14.186492 3.859096 20 C 6.827678 4.728618 5.264702 13.556316 3.840253 21 C 6.021349 2.196512 1.319623 12.187684 3.601366 22 C 2.309339 6.495605 7.940863 7.767783 4.814550 23 C 7.381506 5.363392 5.456861 14.468205 4.325070 24 C 2.456619 6.692312 8.566958 5.386746 5.534373 25 C 6.387547 1.319986 1.353158 11.659594 4.129268 26 C 3.740782 7.885810 9.651155 4.826643 6.826376 27 C 2.828666 6.456270 8.513038 4.829998 5.574937 28 C 4.874030 8.728311 10.560935 3.505542 7.917661 29 C 4.211912 7.456916 9.528430 3.508449 6.863796 30 C 5.066706 8.540229 10.508274 2.591493 7.937991 31 C 6.466826 9.667207 11.640374 1.157089 9.257724 32 H 3.324384 4.975822 6.088863 10.928998 2.141264 33 H 2.921897 2.735596 4.161725 9.370473 2.157146 34 H 4.010931 3.305702 3.916772 11.028463 2.189815 35 H 2.789736 5.287389 7.162952 9.298819 2.822642 36 H 4.059121 5.511314 6.980768 11.047455 2.769218 37 H 3.259918 6.392854 7.979874 10.142293 3.499807 38 H 3.770629 1.950296 4.081795 9.653529 1.941776 39 H 5.273528 3.574507 4.984746 11.504359 2.711061 40 H 7.560412 6.030739 5.727811 15.020427 4.719814 41 H 7.576268 5.313163 5.863289 13.978908 4.712511 42 H 6.363933 3.225817 2.147385 12.788589 4.007200 43 H 3.351265 7.356634 8.685089 7.736106 5.834647 44 H 7.100949 2.100451 2.148387 11.829722 4.965670 45 H 4.100871 8.318264 9.928630 5.628260 7.126455 46 H 2.444735 5.689976 7.832349 5.650219 4.780712 47 H 5.840294 9.688321 11.446290 3.484483 8.901475 48 H 4.840817 7.570422 9.703693 3.489457 7.181969 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902240 3.082160 0.000000 15 C 1.507609 2.899901 3.873274 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844194 4.480144 17 C 3.563008 3.644050 1.393744 3.627385 4.918464 18 C 3.675400 4.422632 5.905071 4.278553 2.219602 19 C 4.432174 4.393484 2.446658 4.862191 5.814058 20 C 4.733285 4.804584 2.435015 4.684615 6.165402 21 C 4.900748 2.535537 3.615877 6.121868 5.427474 22 C 3.916006 4.576083 6.192793 4.752204 2.437115 23 C 5.060802 5.081196 2.790246 5.191186 6.517450 24 C 4.939408 5.530797 7.036632 5.330404 3.584172 25 C 5.646416 3.479897 4.221147 6.572848 6.157397 26 C 6.166612 6.682087 8.333410 6.593454 4.727562 27 C 5.211157 5.747904 7.034562 5.380234 4.114443 28 C 7.354624 7.797365 9.430514 7.667567 5.972633 29 C 6.571054 7.010611 8.300527 6.648675 5.498390 30 C 7.532646 7.944721 9.420310 7.695675 6.299092 31 C 8.911414 9.267255 10.721582 9.006369 7.714852 32 H 1.093124 2.826293 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463368 4.141512 2.579867 34 H 2.758329 1.088596 2.834568 4.233020 3.100831 35 H 2.162071 4.168417 3.552922 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716920 38 H 3.223482 2.416014 2.742488 3.769924 3.755744 39 H 3.750588 3.880421 2.126387 3.626149 4.949017 40 H 5.142542 5.073632 3.421957 5.642330 6.450197 41 H 5.617352 5.715879 3.420723 5.387348 7.026748 42 H 5.086863 2.874595 3.923946 6.397635 5.602763 43 H 4.950644 5.457052 7.195042 5.791817 3.496424 44 H 6.496962 4.463365 5.019266 7.290404 7.000796 45 H 6.353414 6.877742 8.607182 6.892715 4.857001 46 H 4.553375 5.128162 6.179810 4.627212 3.701625 47 H 8.295340 8.709873 10.418293 8.638874 6.870420 48 H 7.031985 7.427490 8.542420 6.982328 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627031 6.821506 0.000000 19 C 1.381617 2.780970 7.984098 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729268 4.310771 6.798886 4.487906 4.987946 22 C 6.646717 7.297455 1.365057 7.992982 8.555851 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898370 7.798462 1.474481 9.249586 9.165300 25 C 4.861944 4.345262 7.250929 5.529770 5.066677 26 C 9.112484 9.156476 2.509590 10.475904 10.518596 27 C 8.083732 7.567620 2.480818 9.389356 8.941239 28 C 10.302028 10.145714 3.778049 11.659430 11.522385 29 C 9.400983 8.732633 3.759062 10.690195 10.097025 30 C 10.435956 9.960610 4.269542 11.761414 11.335885 31 C 11.783965 11.180474 5.703928 13.095584 12.546949 32 H 2.732622 3.834485 4.309851 3.952149 4.793978 33 H 4.128557 4.489986 3.600784 5.458343 5.742157 34 H 2.888384 4.132015 4.740906 4.163711 5.122271 35 H 4.573334 3.848950 4.086572 5.597076 5.005696 36 H 3.398186 2.998774 5.344248 4.179503 3.846813 37 H 4.559787 4.625165 4.298078 5.519348 5.571648 38 H 4.022772 2.918539 4.926467 5.081358 4.236784 39 H 3.344957 1.082604 6.620726 3.863494 2.147659 40 H 2.150446 3.863213 8.629101 1.082296 3.405801 41 H 3.832449 2.164096 8.927920 3.393704 1.083075 42 H 3.660685 4.801579 7.060760 4.346225 5.358886 43 H 7.565821 8.337013 2.207955 8.900183 9.581544 44 H 5.748215 4.895789 7.966439 6.310728 5.522879 45 H 9.241563 9.551481 2.739010 10.604807 10.885629 46 H 7.313455 6.601677 2.664369 8.576637 7.966103 47 H 11.237182 11.178204 4.653451 12.602204 12.552805 48 H 9.734369 8.808970 4.626269 10.970966 10.142640 21 22 23 24 25 21 C 0.000000 22 C 6.868524 0.000000 23 C 5.043271 8.835304 0.000000 24 C 7.775687 2.538228 9.791866 0.000000 25 C 2.087989 7.680953 5.595085 7.925383 0.000000 26 C 8.844698 3.029943 11.092069 1.398756 9.069869 27 C 7.889281 3.766729 9.742779 1.398227 7.678745 28 C 9.864784 4.410949 12.192862 2.419303 9.875380 29 C 9.015291 4.948617 10.974841 2.418632 8.610442 30 C 9.945704 5.212615 12.144151 2.795255 9.669870 31 C 11.167849 6.623557 13.418100 4.229659 10.739286 32 H 4.940894 4.218813 4.815519 5.690457 6.035503 33 H 3.203858 3.832686 6.120535 4.605635 3.871771 34 H 2.648082 4.578750 5.108109 5.994948 4.136968 35 H 6.393196 4.854213 5.749657 4.886783 6.519109 36 H 6.153565 5.777884 4.341751 6.391554 6.577651 37 H 7.003233 4.628210 5.943314 5.360817 7.591875 38 H 3.702618 5.675481 5.133698 5.598712 3.171078 39 H 4.708091 7.286803 3.369636 7.427928 4.306944 40 H 4.986859 8.486831 2.159289 9.959137 6.266767 41 H 5.781207 9.433180 2.138943 9.846512 5.544529 42 H 1.080659 6.923285 5.139207 8.155143 3.146952 43 H 7.607734 1.079181 9.805862 2.942460 8.489503 44 H 3.132014 8.509080 6.182848 8.500625 1.080530 45 H 9.029449 2.734903 11.337360 2.159062 9.482281 46 H 7.255473 4.024913 8.833432 2.140989 6.933509 47 H 10.735285 5.073701 13.185209 3.402323 10.807128 48 H 9.313798 5.888655 11.124705 3.401640 8.674872 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809181 6.133864 8.073760 7.511002 8.384840 33 H 5.709567 4.866148 6.793957 6.099978 6.965718 34 H 7.037258 6.422672 8.245251 7.725905 8.553201 35 H 6.208887 4.685951 7.148650 5.868584 7.006718 36 H 7.673298 6.362444 8.730108 7.598707 8.701644 37 H 6.500648 5.568154 7.600450 6.816535 7.742318 38 H 6.934355 5.214811 7.774860 6.282935 7.495161 39 H 8.815323 7.018246 9.696775 8.090648 9.378226 40 H 11.126213 10.208082 12.358853 11.536327 12.551058 41 H 11.224208 9.494966 12.156470 10.573941 11.864467 42 H 9.154328 8.433632 10.255854 9.616256 10.469797 43 H 2.921020 4.307787 4.254800 5.307929 5.290335 44 H 9.644619 8.103615 10.338553 8.912579 10.006140 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282758 3.277208 0.000000 34 H 9.915863 2.613032 1.778631 0.000000 35 H 8.253170 3.057151 4.231627 4.726588 0.000000 36 H 9.984717 2.502766 4.713980 4.540444 1.774279 37 H 9.057412 2.480724 4.851981 4.875149 1.772863 38 H 8.660189 4.038192 2.586016 3.467530 3.459959 39 H 10.528895 4.291891 4.529121 4.591825 3.529974 40 H 13.912169 4.480258 6.133129 4.639571 6.470635 41 H 13.013083 5.771303 6.598842 6.125001 5.566005 42 H 11.739101 4.899296 3.588791 2.548362 6.825062 43 H 6.630675 5.153876 4.677191 5.364113 5.908635 44 H 10.977126 6.968147 4.766736 5.188992 7.119657 45 H 4.581281 6.841836 5.931416 7.069490 6.667535 46 H 4.598914 5.560677 4.360248 5.905432 3.838050 47 H 2.670947 8.953425 7.691454 9.091723 8.164391 48 H 2.672875 8.037522 6.577199 8.241477 6.090482 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971644 4.804894 0.000000 39 H 3.128704 4.680002 2.435978 0.000000 40 H 4.990791 6.172174 6.056496 4.945695 0.000000 41 H 4.505562 6.271608 4.790551 2.501493 4.290932 42 H 6.420764 7.176756 4.530106 5.371905 4.624014 43 H 6.813180 5.588168 6.670878 8.347801 9.325448 44 H 7.261054 8.340701 3.696197 4.694898 7.081776 45 H 7.979237 6.701758 7.471925 9.321981 11.165788 46 H 5.535873 4.965223 4.288135 5.996061 9.448526 47 H 9.713309 8.508997 8.810385 10.755599 13.263516 48 H 7.846758 7.236264 6.354748 8.060398 11.875642 41 42 43 44 45 41 H 0.000000 42 H 6.240379 0.000000 43 H 10.477869 7.589943 0.000000 44 H 5.812869 4.161988 9.319773 0.000000 45 H 11.661202 9.215378 2.264149 10.139417 0.000000 46 H 8.474606 7.866851 4.773342 7.333101 4.286455 47 H 13.207971 11.078412 4.708015 11.277639 2.455118 48 H 10.516627 10.006990 6.327847 8.855478 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990315991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 907. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000680 -0.000000862 2 9 0.000000171 -0.000000858 -0.000000149 3 9 -0.000000106 0.000000223 -0.000000087 4 8 -0.000000094 0.000000537 0.000000319 5 7 -0.000000174 -0.000000084 0.000000791 6 7 -0.000000254 -0.000000205 -0.000000199 7 7 -0.000000431 0.000000080 0.000001317 8 7 0.000000380 -0.000000161 0.000001993 9 7 -0.000000281 0.000001048 0.000000145 10 6 -0.000000016 -0.000000122 0.000000169 11 6 0.000000226 -0.000000034 -0.000000703 12 6 0.000000057 -0.000000424 0.000000274 13 6 -0.000000082 0.000000018 0.000000007 14 6 0.000000009 0.000000345 -0.000000885 15 6 -0.000000003 -0.000000515 -0.000000666 16 6 0.000000340 -0.000000321 -0.000000253 17 6 -0.000000046 0.000000553 0.000000142 18 6 0.000000413 -0.000000246 -0.000000254 19 6 -0.000000292 -0.000000332 -0.000000397 20 6 -0.000000103 0.000000560 0.000000053 21 6 -0.000000096 -0.000001054 0.000001213 22 6 0.000000179 -0.000000837 -0.000000588 23 6 0.000000168 0.000000112 0.000000143 24 6 0.000000197 -0.000000071 -0.000000344 25 6 -0.000000163 -0.000000344 0.000001086 26 6 0.000000083 -0.000000248 -0.000000700 27 6 -0.000000054 0.000000596 -0.000000018 28 6 -0.000000168 0.000000094 -0.000000709 29 6 0.000000161 0.000000769 0.000000162 30 6 -0.000000003 0.000000528 -0.000000020 31 6 0.000000018 0.000000756 -0.000000127 32 1 0.000000134 -0.000000530 -0.000000616 33 1 -0.000000022 -0.000000449 0.000000442 34 1 0.000000024 -0.000000849 0.000000289 35 1 0.000000017 0.000000660 -0.000000751 36 1 0.000000029 0.000000409 -0.000000978 37 1 0.000000172 0.000000171 -0.000001355 38 1 -0.000000071 0.000000482 0.000000521 39 1 -0.000000131 0.000000851 0.000000187 40 1 0.000000154 -0.000000661 -0.000000230 41 1 -0.000000108 0.000000961 0.000000178 42 1 -0.000000091 -0.000001037 0.000001206 43 1 0.000000238 -0.000001025 -0.000000666 44 1 -0.000000327 0.000000414 0.000001908 45 1 0.000000111 -0.000000790 -0.000000517 46 1 -0.000000190 0.000000696 -0.000000157 47 1 0.000000051 -0.000000205 -0.000000430 48 1 -0.000000133 0.000001217 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000119 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= 5.41D-11 DEPred=-9.67D-12 R=-5.59D+00 Trust test=-5.59D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.23844620D-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: 0.18185 0.81815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74265 -0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 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-3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.496639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759758 2.566660 2 9 0 -3.543448 -1.055010 1.754649 3 9 0 -7.013405 -1.082249 -1.381411 4 8 0 -0.862329 0.244488 -1.287208 5 7 0 -2.099026 2.037832 0.691492 6 7 0 1.536901 -1.035407 0.247051 7 7 0 -1.809541 2.731380 -0.433503 8 7 0 -3.459867 3.749804 0.707984 9 7 0 8.612173 1.017426 -1.643664 10 6 0 -1.548991 -0.227372 -0.153782 11 6 0 -0.892898 -1.582422 0.254267 12 6 0 -1.400885 0.801087 0.990624 13 6 0 -3.031318 -0.457723 -0.478489 14 6 0 -0.803450 -2.536938 -0.940215 15 6 0 0.470512 -1.411107 0.874467 16 6 0 -3.957856 -0.859279 0.478596 17 6 0 -3.517291 -0.278519 -1.772413 18 6 0 2.641099 -0.992003 1.073309 19 6 0 -5.295856 -1.076199 0.211071 20 6 0 -4.853215 -0.484073 -2.093821 21 6 0 -3.086834 2.660096 1.352023 22 6 0 2.395871 -1.350561 2.367403 23 6 0 -5.720539 -0.879295 -1.091550 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652984 3.745243 -0.378274 26 6 0 5.119435 -0.637612 1.247377 27 6 0 3.985962 -0.089399 -0.805816 28 6 0 6.322550 -0.229836 0.699579 29 6 0 5.185194 0.320007 -1.363236 30 6 0 6.361200 0.252940 -0.611907 31 6 0 7.606800 0.676016 -1.183751 32 1 0 -1.543582 -2.021497 1.015019 33 1 0 -0.341149 1.025306 1.121050 34 1 0 -1.805789 0.414220 1.924127 35 1 0 -0.140026 -2.123277 -1.698989 36 1 0 -1.788612 -2.697623 -1.382198 37 1 0 -0.408848 -3.503373 -0.619123 38 1 0 -1.035533 1.201924 -1.363728 39 1 0 -2.814121 0.022699 -2.538475 40 1 0 -5.978578 -1.386713 0.991350 41 1 0 -5.223743 -0.343237 -3.101752 42 1 0 -3.491611 2.291165 2.283618 43 1 0 3.081609 -1.391282 3.199712 44 1 0 -2.680972 4.504535 -1.146543 45 1 0 5.108593 -1.019316 2.261963 46 1 0 3.068368 -0.041359 -1.378748 47 1 0 7.236032 -0.286029 1.280181 48 1 0 5.216749 0.693625 -2.380247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416002 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098638 3.575238 6.179236 2.942916 0.000000 6 N 2.557510 5.299356 8.704127 3.122240 4.781453 7 N 5.972416 4.704380 6.520928 2.794755 1.352932 8 N 7.172588 4.918205 6.351531 4.797420 2.187009 9 N 9.349651 12.790724 15.768199 9.512659 11.010175 10 C 3.871298 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091071 6.355016 2.390540 3.840853 12 C 3.691039 2.935882 6.377608 2.405901 1.451351 13 C 5.018818 2.367685 4.130656 2.419017 2.909608 14 C 3.909396 4.118978 6.393302 2.803605 5.026878 15 C 1.748576 4.124730 7.823436 3.031550 4.304786 16 C 5.218962 1.355860 3.584093 3.730771 3.448743 17 C 6.256460 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222284 9.962091 4.401700 5.638659 19 C 6.514872 2.335384 2.342224 4.862634 4.488620 20 C 7.391059 4.105141 2.351971 4.136254 4.658705 21 C 5.970974 3.764653 6.074106 4.212971 1.341372 22 C 1.717605 5.978154 10.132131 5.149391 5.873158 23 C 7.476091 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597609 11.121870 5.186147 6.576434 25 C 7.105472 5.327731 6.582115 4.035826 2.089622 26 C 4.709789 8.687754 12.422320 6.556197 7.718367 27 C 4.970125 8.011267 11.059075 4.883559 6.617713 28 C 6.082374 9.956505 13.524231 7.469591 8.721544 29 C 6.287468 9.370223 12.278945 6.048473 7.760973 30 C 6.764312 10.267101 13.463096 7.255031 8.744148 31 C 8.194885 11.660132 14.726880 8.480747 9.978684 32 H 2.772960 2.341071 6.045166 3.301370 4.109908 33 H 3.318814 3.870902 7.431225 2.584766 2.073611 34 H 3.408571 2.281846 6.347068 3.351358 2.059489 35 H 4.370557 4.965087 6.959018 2.509501 5.183330 36 H 4.781763 3.951890 5.468811 3.085942 5.178907 37 H 3.809000 4.631952 7.075528 3.833855 5.939643 38 H 5.231714 4.594308 6.399431 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910538 2.573424 2.606446 5.833408 5.183468 41 H 8.348632 5.187932 2.590097 4.760244 5.460957 42 H 5.864620 3.388124 6.100442 4.883934 2.130337 43 H 2.453820 6.789157 11.090153 6.193774 6.699923 44 H 8.045495 6.330033 7.073704 4.634140 3.130760 45 H 4.441693 8.666975 12.657843 7.060151 7.985130 46 H 4.893057 7.386594 10.135365 3.942140 5.942297 47 H 6.784520 10.817284 14.517731 8.512131 9.637956 48 H 7.108816 9.843583 12.398712 6.192871 8.047548 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630817 12.598821 0.000000 10 C 3.215014 2.983344 4.495778 10.344975 0.000000 11 C 2.490623 4.463424 5.935304 10.035324 1.559847 12 C 3.543472 2.433345 3.607524 10.356042 1.545745 13 C 4.661411 3.415427 4.392569 11.794261 1.534859 14 C 3.023481 5.387406 7.021128 10.088721 2.551157 15 C 1.293053 4.906080 6.489268 8.861456 2.556739 16 C 5.502453 4.282524 4.641580 12.885327 2.569405 17 C 5.495086 3.710604 4.731073 12.199178 2.548880 18 C 1.379797 5.995188 7.735632 6.861011 4.432524 19 C 6.832973 5.202645 5.187300 14.186492 3.859096 20 C 6.827681 4.728609 5.264717 13.556320 3.840253 21 C 6.021348 2.196512 1.319623 12.187669 3.601372 22 C 2.309339 6.495600 7.940848 7.767782 4.814547 23 C 7.381507 5.363385 5.456878 14.468207 4.325070 24 C 2.456619 6.692314 8.566948 5.386746 5.534373 25 C 6.387549 1.319986 1.353158 11.659587 4.129269 26 C 3.740781 7.885821 9.651155 4.826644 6.826378 27 C 2.828668 6.456258 8.513016 4.829998 5.574934 28 C 4.874029 8.728321 10.560932 3.505542 7.917662 29 C 4.211914 7.456906 9.528407 3.508449 6.863793 30 C 5.066706 8.540229 10.508260 2.591493 7.937991 31 C 6.466826 9.667207 11.640359 1.157089 9.257724 32 H 3.324383 4.975821 6.088870 10.928998 2.141264 33 H 2.921897 2.735600 4.161721 9.370468 2.157146 34 H 4.010932 3.305702 3.916772 11.028459 2.189815 35 H 2.789735 5.287384 7.162957 9.298821 2.822641 36 H 4.059120 5.511310 6.980779 11.047456 2.769218 37 H 3.259916 6.392851 7.979881 10.142294 3.499807 38 H 3.770633 1.950293 4.081799 9.653530 1.941776 39 H 5.273531 3.574498 4.984756 11.504363 2.711061 40 H 7.560411 6.030735 5.727828 15.020426 4.719814 41 H 7.576271 5.313153 5.863304 13.978913 4.712511 42 H 6.363931 3.225817 2.147385 12.788571 4.007208 43 H 3.351265 7.356626 8.685066 7.736104 5.834643 44 H 7.100951 2.100451 2.148387 11.829716 4.965672 45 H 4.100868 8.318284 9.928639 5.628260 7.126459 46 H 2.444738 5.689954 7.832319 5.650219 4.780706 47 H 5.840293 9.688337 11.446293 3.484483 8.901478 48 H 4.840819 7.570404 9.703663 3.489457 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844196 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422629 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814057 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900753 2.535537 3.615889 6.121875 5.427473 22 C 3.916006 4.576075 6.192790 4.752208 2.437116 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939408 5.530795 7.036632 5.330404 3.584172 25 C 5.646417 3.479898 4.221150 6.572849 6.157396 26 C 6.166610 6.682092 8.333412 6.593448 4.727562 27 C 5.211158 5.747894 7.034560 5.380240 4.114444 28 C 7.354623 7.797369 9.430516 7.667563 5.972632 29 C 6.571055 7.010602 8.300525 6.648680 5.498391 30 C 7.532646 7.944718 9.420310 7.695676 6.299093 31 C 8.911415 9.267251 10.721582 9.006370 7.714853 32 H 1.093124 2.826294 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579865 34 H 2.758330 1.088596 2.834567 4.233021 3.100831 35 H 2.162071 4.168416 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223482 2.416014 2.742487 3.769922 3.755744 39 H 3.750589 3.880420 2.126387 3.626151 4.949019 40 H 5.142542 5.073632 3.421957 5.642332 6.450195 41 H 5.617354 5.715878 3.420722 5.387351 7.026749 42 H 5.086870 2.874596 3.923964 6.397646 5.602761 43 H 4.950645 5.457041 7.195038 5.791822 3.496425 44 H 6.496963 4.463365 5.019267 7.290404 7.000796 45 H 6.353411 6.877752 8.607184 6.892705 4.856999 46 H 4.553377 5.128144 6.179806 4.627224 3.701627 47 H 8.295338 8.709879 10.418295 8.638867 6.870419 48 H 7.031987 7.427476 8.542418 6.982336 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729283 4.310783 6.798877 4.487922 4.987960 22 C 6.646713 7.297454 1.365057 7.992978 8.555850 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798463 1.474481 9.249585 9.165302 25 C 4.861948 4.345263 7.250925 5.529774 5.066679 26 C 9.112484 9.156479 2.509589 10.475904 10.518598 27 C 8.083729 7.567620 2.480818 9.389354 8.941240 28 C 10.302028 10.145717 3.778048 11.659430 11.522388 29 C 9.400980 8.732634 3.759061 10.690194 10.097027 30 C 10.435955 9.960613 4.269542 11.761414 11.335888 31 C 11.783964 11.180477 5.703928 13.095584 12.546952 32 H 2.732622 3.834485 4.309851 3.952149 4.793978 33 H 4.128557 4.489985 3.600780 5.458343 5.742157 34 H 2.888382 4.132014 4.740904 4.163710 5.122269 35 H 4.573335 3.848953 4.086573 5.597078 5.005699 36 H 3.398188 2.998776 5.344249 4.179507 3.846816 37 H 4.559789 4.625167 4.298079 5.519351 5.571651 38 H 4.022771 2.918537 4.926469 5.081357 4.236781 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660708 4.801596 7.060749 4.346250 5.358907 43 H 7.565815 8.337010 2.207954 8.900178 9.581542 44 H 5.748218 4.895789 7.966437 6.310730 5.522878 45 H 9.241564 9.551484 2.739009 10.604808 10.885631 46 H 7.313450 6.601676 2.664370 8.576634 7.966103 47 H 11.237183 11.178208 4.653450 12.602205 12.552808 48 H 9.734365 8.808971 4.626269 10.970964 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868509 0.000000 23 C 5.043286 8.835301 0.000000 24 C 7.775678 2.538228 9.791867 0.000000 25 C 2.087989 7.680944 5.595088 7.925380 0.000000 26 C 8.844698 3.029943 11.092070 1.398755 9.069876 27 C 7.889261 3.766728 9.742779 1.398227 7.678729 28 C 9.864781 4.410949 12.192863 2.419303 9.875385 29 C 9.015271 4.948616 10.974842 2.418631 8.610426 30 C 9.945692 5.212614 12.144152 2.795255 9.669865 31 C 11.167835 6.623556 13.418102 4.229659 10.739280 32 H 4.940902 4.218813 4.815519 5.690457 6.035506 33 H 3.203853 3.832677 6.120534 4.605632 3.871772 34 H 2.648082 4.578743 5.108107 5.994946 4.136968 35 H 6.393200 4.854216 5.749660 4.886783 6.519108 36 H 6.153576 5.777888 4.341755 6.391554 6.577653 37 H 7.003240 4.628216 5.943318 5.360816 7.591876 38 H 3.702621 5.675478 5.133696 5.598714 3.171079 39 H 4.708100 7.286803 3.369637 7.427930 4.306944 40 H 4.986875 8.486826 2.159289 9.959135 6.266771 41 H 5.781220 9.433180 2.138943 9.846514 5.544529 42 H 1.080659 6.923267 5.139231 8.155131 3.146952 43 H 7.607713 1.079181 9.805858 2.942460 8.489489 44 H 3.132014 8.509072 6.182848 8.500623 1.080530 45 H 9.029457 2.734905 11.337361 2.159061 9.482297 46 H 7.255445 4.024911 8.833431 2.140989 6.933482 47 H 10.735286 5.073701 13.185211 3.402323 10.807139 48 H 9.313772 5.888653 11.124706 3.401640 8.674847 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709573 4.866135 6.793960 6.099967 6.965714 34 H 7.037262 6.422663 8.245254 7.725897 8.553198 35 H 6.208881 4.685958 7.148646 5.868590 7.006719 36 H 7.673293 6.362449 8.730104 7.598712 8.701645 37 H 6.500640 5.568162 7.600443 6.816542 7.742318 38 H 6.934363 5.214805 7.774867 6.282931 7.495163 39 H 8.815327 7.018248 9.696779 8.090650 9.378230 40 H 11.126212 10.208079 12.358853 11.536324 12.551057 41 H 11.224211 9.494969 12.156474 10.573945 11.864471 42 H 9.154323 8.433610 10.255846 9.616234 10.469781 43 H 2.921021 4.307785 4.254800 5.307926 5.290334 44 H 9.644629 8.103600 10.338561 8.912564 10.006137 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282753 3.277209 0.000000 34 H 9.915860 2.613035 1.778631 0.000000 35 H 8.253171 3.057151 4.231625 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540446 1.774279 37 H 9.057412 2.480725 4.851980 4.875151 1.772862 38 H 8.660190 4.038193 2.586018 3.467530 3.459956 39 H 10.528898 4.291891 4.529121 4.591823 3.529976 40 H 13.912168 4.480257 6.133128 4.639569 6.470637 41 H 13.013088 5.771304 6.598841 6.124999 5.566009 42 H 11.739084 4.899307 3.588785 2.548362 6.825070 43 H 6.630673 5.153876 4.677178 5.364103 5.908640 44 H 10.977122 6.968149 4.766738 5.188992 7.119655 45 H 4.581281 6.841832 5.931428 7.069500 6.667525 46 H 4.598915 5.560679 4.360226 5.905416 3.838064 47 H 2.670947 8.953423 7.691462 9.091729 8.164384 48 H 2.672875 8.037524 6.577182 8.241465 6.090492 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804892 0.000000 39 H 3.128705 4.680004 2.435976 0.000000 40 H 4.990794 6.172176 6.056495 4.945695 0.000000 41 H 4.505565 6.271612 4.790549 2.501494 4.290932 42 H 6.420780 7.176768 4.530110 5.371919 4.624040 43 H 6.813184 5.588177 6.670874 8.347800 9.325442 44 H 7.261055 8.340701 3.696198 4.694896 7.081778 45 H 7.979227 6.701742 7.471936 9.321985 11.165787 46 H 5.535884 4.965240 4.288121 5.996061 9.448522 47 H 9.713303 8.508986 8.810394 10.755604 13.263515 48 H 7.846767 7.236276 6.354739 8.060400 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240398 0.000000 43 H 10.477868 7.589918 0.000000 44 H 5.812867 4.161989 9.319760 0.000000 45 H 11.661205 9.215381 2.264155 10.139436 0.000000 46 H 8.474608 7.866824 4.773339 7.333074 4.286455 47 H 13.207975 11.078408 4.708017 11.277653 2.455118 48 H 10.516631 10.006963 6.327844 8.855454 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991423758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3384 2499. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000913 -0.000000742 2 9 0.000000147 -0.000000857 -0.000000170 3 9 -0.000000019 0.000000211 -0.000000071 4 8 -0.000000090 0.000000477 0.000000247 5 7 -0.000000068 -0.000000259 0.000000886 6 7 -0.000000050 -0.000000013 -0.000000298 7 7 -0.000000165 0.000000157 0.000001254 8 7 -0.000000040 -0.000000455 0.000001683 9 7 -0.000000203 0.000001014 0.000000086 10 6 0.000000002 -0.000000053 0.000000051 11 6 0.000000138 -0.000000081 -0.000000599 12 6 0.000000052 -0.000000444 0.000000389 13 6 0.000000008 0.000000048 0.000000003 14 6 0.000000048 0.000000339 -0.000000896 15 6 0.000000038 -0.000000388 -0.000000599 16 6 0.000000138 -0.000000362 -0.000000160 17 6 -0.000000078 0.000000532 0.000000080 18 6 0.000000250 -0.000000258 -0.000000406 19 6 -0.000000083 -0.000000334 -0.000000251 20 6 -0.000000091 0.000000567 0.000000074 21 6 -0.000000153 -0.000000775 0.000001202 22 6 0.000000181 -0.000000848 -0.000000643 23 6 0.000000034 0.000000137 -0.000000001 24 6 0.000000104 -0.000000033 -0.000000340 25 6 -0.000000152 -0.000000083 0.000001474 26 6 0.000000003 -0.000000199 -0.000000542 27 6 -0.000000057 0.000000451 -0.000000054 28 6 -0.000000059 0.000000064 -0.000000362 29 6 -0.000000061 0.000000714 -0.000000063 30 6 -0.000000068 0.000000502 -0.000000076 31 6 0.000000101 0.000000853 -0.000000134 32 1 0.000000121 -0.000000495 -0.000000653 33 1 -0.000000024 -0.000000460 0.000000437 34 1 0.000000056 -0.000000839 0.000000280 35 1 0.000000023 0.000000653 -0.000000776 36 1 0.000000042 0.000000433 -0.000000951 37 1 0.000000152 0.000000190 -0.000001321 38 1 -0.000000106 0.000000484 0.000000543 39 1 -0.000000125 0.000000850 0.000000175 40 1 0.000000121 -0.000000666 -0.000000235 41 1 -0.000000114 0.000000955 0.000000159 42 1 -0.000000054 -0.000001084 0.000001115 43 1 0.000000216 -0.000001096 -0.000000655 44 1 -0.000000275 0.000000351 0.000001907 45 1 0.000000128 -0.000000632 -0.000000550 46 1 -0.000000095 0.000000628 -0.000000154 47 1 0.000000073 -0.000000118 -0.000000391 48 1 -0.000000112 0.000001132 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000053 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= -2.82D-11 DEPred=-5.50D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.19559043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76896 0.23104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 -0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 -0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 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1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 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0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11044 -0.00000 -0.00000 0.00000 0.00000 3.11044 D9 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99011 -0.00000 -0.00000 0.00000 -0.00000 -0.99011 D11 1.09650 -0.00000 -0.00000 0.00000 -0.00000 1.09650 D12 -3.12426 -0.00000 -0.00000 0.00000 -0.00000 -3.12426 D13 2.11073 -0.00000 -0.00000 0.00000 -0.00000 2.11073 D14 -2.08584 -0.00000 -0.00000 0.00000 0.00000 -2.08584 D15 -0.02341 -0.00000 -0.00000 0.00000 0.00000 -0.02341 D16 -0.00630 -0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 -0.00000 -0.00000 0.00000 0.00000 3.14018 D18 -3.11065 -0.00000 0.00000 -0.00000 -0.00000 -3.11065 D19 0.03583 -0.00000 0.00000 -0.00000 -0.00000 0.03583 D20 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 0.00000 -0.00000 -3.13345 D24 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D25 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 -0.00000 0.00000 -0.00000 0.00777 D27 -3.13894 0.00000 -0.00000 0.00000 -0.00000 -3.13894 D28 -0.00704 -0.00000 0.00000 -0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 -0.00000 -0.00000 -0.00000 -0.00000 -0.89723 D31 1.26636 -0.00000 -0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 -0.00000 -0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 -0.00000 -0.00000 -0.00000 -0.80295 D35 1.24611 -0.00000 -0.00000 -0.00000 -0.00000 1.24611 D36 1.19603 -0.00000 -0.00000 -0.00000 -0.00000 1.19603 D37 -2.92357 0.00000 -0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 -0.00000 -0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 -0.00000 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0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94784 -0.00000 0.00000 -0.00000 0.00000 1.94784 D64 -1.22013 -0.00000 0.00000 -0.00000 -0.00000 -1.22013 D65 -2.15825 -0.00000 0.00000 -0.00000 0.00000 -2.15825 D66 0.95697 -0.00000 0.00000 -0.00000 -0.00000 0.95697 D67 -0.09072 -0.00000 0.00000 -0.00000 0.00000 -0.09072 D68 3.02450 -0.00000 0.00000 -0.00000 -0.00000 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 -0.00000 0.00000 0.00000 0.00543 D75 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 -0.00000 -0.00000 0.00000 0.00000 -3.13960 D78 0.00225 -0.00000 -0.00000 0.00000 0.00000 0.00225 D79 0.00169 0.00000 -0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D83 3.13223 0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D86 -3.13288 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D89 -3.02260 -0.00000 -0.00001 -0.00000 -0.00001 -3.02261 D90 0.11994 -0.00000 -0.00001 -0.00000 -0.00001 0.11994 D91 0.12569 -0.00000 -0.00001 -0.00000 -0.00001 0.12568 D92 -3.01495 -0.00000 -0.00001 -0.00000 -0.00001 -3.01496 D93 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 -0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 -0.00000 -0.00000 -0.00000 3.13857 D101 -3.13489 0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 -0.00000 -0.00000 -0.00000 0.01526 D103 0.00576 0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12728 -0.00000 -0.00000 -0.00000 -0.00000 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 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 0.000005 0.000004 NO Predicted change in Energy=-6.634801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759759 2.566659 2 9 0 -3.543448 -1.055013 1.754648 3 9 0 -7.013405 -1.082249 -1.381414 4 8 0 -0.862329 0.244490 -1.287206 5 7 0 -2.099027 2.037832 0.691494 6 7 0 1.536901 -1.035406 0.247051 7 7 0 -1.809541 2.731381 -0.433499 8 7 0 -3.459868 3.749804 0.707987 9 7 0 8.612174 1.017422 -1.643667 10 6 0 -1.548991 -0.227371 -0.153781 11 6 0 -0.892898 -1.582422 0.254267 12 6 0 -1.400887 0.801086 0.990626 13 6 0 -3.031318 -0.457723 -0.478489 14 6 0 -0.803450 -2.536936 -0.940216 15 6 0 0.470512 -1.411106 0.874466 16 6 0 -3.957856 -0.859280 0.478595 17 6 0 -3.517290 -0.278517 -1.772413 18 6 0 2.641100 -0.992003 1.073308 19 6 0 -5.295856 -1.076200 0.211069 20 6 0 -4.853214 -0.484071 -2.093822 21 6 0 -3.086836 2.660094 1.352025 22 6 0 2.395871 -1.350562 2.367403 23 6 0 -5.720538 -0.879295 -1.091552 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652984 3.745244 -0.378270 26 6 0 5.119434 -0.637603 1.247380 27 6 0 3.985964 -0.089408 -0.805820 28 6 0 6.322549 -0.229828 0.699581 29 6 0 5.185196 0.319997 -1.363241 30 6 0 6.361201 0.252938 -0.611909 31 6 0 7.606801 0.676013 -1.183753 32 1 0 -1.543582 -2.021498 1.015019 33 1 0 -0.341150 1.025305 1.121054 34 1 0 -1.805791 0.414218 1.924128 35 1 0 -0.140026 -2.123275 -1.698990 36 1 0 -1.788612 -2.697621 -1.382199 37 1 0 -0.408848 -3.503372 -0.619124 38 1 0 -1.035533 1.201926 -1.363725 39 1 0 -2.814120 0.022703 -2.538474 40 1 0 -5.978578 -1.386716 0.991347 41 1 0 -5.223742 -0.343234 -3.101753 42 1 0 -3.491614 2.291162 2.283619 43 1 0 3.081609 -1.391284 3.199711 44 1 0 -2.680971 4.504537 -1.146538 45 1 0 5.108591 -1.019299 2.261969 46 1 0 3.068371 -0.041374 -1.378754 47 1 0 7.236030 -0.286014 1.280185 48 1 0 5.216752 0.693607 -2.380254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416003 0.000000 3 F 8.726762 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098638 3.575240 6.179236 2.942916 0.000000 6 N 2.557510 5.299357 8.704127 3.122240 4.781453 7 N 5.972415 4.704382 6.520929 2.794755 1.352932 8 N 7.172588 4.918207 6.351531 4.797420 2.187009 9 N 9.349652 12.790726 15.768199 9.512659 11.010179 10 C 3.871298 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355016 2.390540 3.840853 12 C 3.691039 2.935883 6.377608 2.405902 1.451351 13 C 5.018818 2.367685 4.130656 2.419016 2.909608 14 C 3.909396 4.118977 6.393302 2.803605 5.026878 15 C 1.748576 4.124730 7.823436 3.031549 4.304786 16 C 5.218963 1.355860 3.584093 3.730771 3.448743 17 C 6.256460 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222285 9.962091 4.401699 5.638660 19 C 6.514873 2.335384 2.342224 4.862634 4.488621 20 C 7.391059 4.105141 2.351971 4.136254 4.658704 21 C 5.970975 3.764655 6.074106 4.212971 1.341372 22 C 1.717605 5.978155 10.132132 5.149391 5.873158 23 C 7.476091 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597610 11.121870 5.186147 6.576435 25 C 7.105472 5.327733 6.582116 4.035826 2.089622 26 C 4.709789 8.687754 12.422320 6.556195 7.718363 27 C 4.970125 8.011269 11.059075 4.883560 6.617720 28 C 6.082374 9.956505 13.524231 7.469589 8.721542 29 C 6.287468 9.370225 12.278945 6.048474 7.760979 30 C 6.764312 10.267103 13.463095 7.255031 8.744150 31 C 8.194885 11.660133 14.726879 8.480747 9.978687 32 H 2.772960 2.341070 6.045167 3.301370 4.109908 33 H 3.318813 3.870902 7.431225 2.584766 2.073611 34 H 3.408573 2.281845 6.347067 3.351358 2.059489 35 H 4.370557 4.965086 6.959017 2.509502 5.183330 36 H 4.781762 3.951888 5.468810 3.085943 5.178907 37 H 3.809000 4.631951 7.075528 3.833855 5.939643 38 H 5.231713 4.594308 6.399431 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873603 40 H 6.910539 2.573424 2.606446 5.833408 5.183469 41 H 8.348632 5.187932 2.590097 4.760244 5.460956 42 H 5.864622 3.388125 6.100441 4.883933 2.130337 43 H 2.453820 6.789158 11.090154 6.193774 6.699924 44 H 8.045494 6.330035 7.073707 4.634139 3.130759 45 H 4.441693 8.666974 12.657843 7.060148 7.985123 46 H 4.893057 7.386598 10.135365 3.942144 5.942308 47 H 6.784520 10.817284 14.517730 8.512129 9.637951 48 H 7.108817 9.843586 12.398712 6.192873 8.047559 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630818 12.598824 0.000000 10 C 3.215014 2.983345 4.495778 10.344976 0.000000 11 C 2.490623 4.463424 5.935304 10.035324 1.559847 12 C 3.543474 2.433345 3.607524 10.356045 1.545744 13 C 4.661411 3.415428 4.392569 11.794261 1.534859 14 C 3.023481 5.387407 7.021128 10.088720 2.551157 15 C 1.293053 4.906080 6.489268 8.861456 2.556739 16 C 5.502453 4.282526 4.641581 12.885327 2.569405 17 C 5.495085 3.710604 4.731073 12.199177 2.548880 18 C 1.379797 5.995187 7.735632 6.861011 4.432524 19 C 6.832973 5.202647 5.187301 14.186493 3.859096 20 C 6.827681 4.728610 5.264717 13.556319 3.840253 21 C 6.021349 2.196512 1.319623 12.187673 3.601372 22 C 2.309339 6.495599 7.940849 7.767782 4.814547 23 C 7.381507 5.363386 5.456878 14.468206 4.325070 24 C 2.456619 6.692314 8.566950 5.386746 5.534373 25 C 6.387549 1.319986 1.353158 11.659589 4.129270 26 C 3.740781 7.885816 9.651150 4.826644 6.826377 27 C 2.828667 6.456265 8.513024 4.829998 5.574936 28 C 4.874030 8.728317 10.560929 3.505542 7.917662 29 C 4.211913 7.456912 9.528415 3.508449 6.863795 30 C 5.066706 8.540230 10.508263 2.591493 7.937992 31 C 6.466826 9.667208 11.640362 1.157089 9.257725 32 H 3.324383 4.975821 6.088871 10.928998 2.141264 33 H 2.921898 2.735599 4.161721 9.370472 2.157146 34 H 4.010934 3.305702 3.916772 11.028463 2.189815 35 H 2.789735 5.287385 7.162957 9.298820 2.822642 36 H 4.059120 5.511310 6.980779 11.047455 2.769218 37 H 3.259916 6.392851 7.979881 10.142292 3.499807 38 H 3.770633 1.950293 4.081798 9.653530 1.941776 39 H 5.273531 3.574498 4.984755 11.504362 2.711061 40 H 7.560412 6.030737 5.727829 15.020427 4.719814 41 H 7.576271 5.313154 5.863303 13.978911 4.712511 42 H 6.363932 3.225817 2.147385 12.788576 4.007208 43 H 3.351265 7.356625 8.685068 7.736105 5.834643 44 H 7.100951 2.100451 2.148387 11.829717 4.965672 45 H 4.100869 8.318275 9.928630 5.628260 7.126457 46 H 2.444737 5.689965 7.832332 5.650219 4.780710 47 H 5.840293 9.688330 11.446286 3.484484 8.901476 48 H 4.840818 7.570414 9.703675 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844195 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422630 5.905071 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862192 5.814057 20 C 4.733286 4.804582 2.435015 4.684618 6.165403 21 C 4.900754 2.535537 3.615889 6.121875 5.427473 22 C 3.916006 4.576076 6.192790 4.752208 2.437116 23 C 5.060803 5.081194 2.790246 5.191188 6.517450 24 C 4.939408 5.530797 7.036632 5.330403 3.584172 25 C 5.646417 3.479898 4.221151 6.572849 6.157396 26 C 6.166611 6.682090 8.333411 6.593451 4.727562 27 C 5.211158 5.747900 7.034561 5.380236 4.114444 28 C 7.354623 7.797368 9.430515 7.667564 5.972632 29 C 6.571054 7.010608 8.300527 6.648677 5.498390 30 C 7.532646 7.944720 9.420311 7.695675 6.299093 31 C 8.911415 9.267254 10.721583 9.006369 7.714853 32 H 1.093124 2.826294 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141511 2.579865 34 H 2.758330 1.088596 2.834567 4.233021 3.100832 35 H 2.162071 4.168416 3.552922 1.089489 2.739091 36 H 2.173475 4.245184 2.716276 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223482 2.416014 2.742488 3.769923 3.755744 39 H 3.750590 3.880420 2.126387 3.626152 4.949018 40 H 5.142542 5.073632 3.421957 5.642331 6.450196 41 H 5.617354 5.715877 3.420722 5.387351 7.026749 42 H 5.086871 2.874596 3.923963 6.397646 5.602763 43 H 4.950645 5.457042 7.195038 5.791822 3.496425 44 H 6.496963 4.463365 5.019268 7.290404 7.000795 45 H 6.353412 6.877748 8.607183 6.892709 4.857000 46 H 4.553376 5.128154 6.179808 4.627218 3.701626 47 H 8.295339 8.709877 10.418294 8.638870 6.870420 48 H 7.031986 7.427484 8.542419 6.982331 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729283 4.310782 6.798879 4.487922 4.987959 22 C 6.646714 7.297454 1.365057 7.992979 8.555850 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798463 1.474481 9.249586 9.165301 25 C 4.861950 4.345263 7.250925 5.529775 5.066679 26 C 9.112484 9.156478 2.509589 10.475904 10.518598 27 C 8.083731 7.567621 2.480818 9.389355 8.941240 28 C 10.302028 10.145716 3.778048 11.659430 11.522387 29 C 9.400982 8.732635 3.759061 10.690195 10.097027 30 C 10.435956 9.960612 4.269542 11.761415 11.335888 31 C 11.783965 11.180476 5.703928 13.095584 12.546952 32 H 2.732622 3.834486 4.309851 3.952150 4.793979 33 H 4.128556 4.489985 3.600782 5.458343 5.742157 34 H 2.888382 4.132013 4.740906 4.163709 5.122268 35 H 4.573334 3.848952 4.086573 5.597077 5.005699 36 H 3.398187 2.998777 5.344249 4.179505 3.846816 37 H 4.559788 4.625168 4.298079 5.519350 5.571651 38 H 4.022772 2.918537 4.926468 5.081357 4.236782 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150446 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660708 4.801595 7.060751 4.346249 5.358905 43 H 7.565816 8.337010 2.207954 8.900179 9.581542 44 H 5.748220 4.895789 7.966436 6.310732 5.522880 45 H 9.241563 9.551483 2.739009 10.604807 10.885630 46 H 7.313452 6.601677 2.664370 8.576636 7.966104 47 H 11.237182 11.178207 4.653450 12.602205 12.552807 48 H 9.734368 8.808972 4.626269 10.970966 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868510 0.000000 23 C 5.043286 8.835302 0.000000 24 C 7.775680 2.538228 9.791867 0.000000 25 C 2.087989 7.680943 5.595089 7.925380 0.000000 26 C 8.844695 3.029943 11.092069 1.398755 9.069871 27 C 7.889269 3.766728 9.742779 1.398227 7.678736 28 C 9.864779 4.410949 12.192863 2.419302 9.875381 29 C 9.015278 4.948616 10.974842 2.418631 8.610433 30 C 9.945695 5.212614 12.144152 2.795255 9.669866 31 C 11.167839 6.623557 13.418102 4.229659 10.739281 32 H 4.940902 4.218813 4.815520 5.690457 6.035506 33 H 3.203853 3.832677 6.120534 4.605634 3.871771 34 H 2.648082 4.578745 5.108106 5.994949 4.136968 35 H 6.393200 4.854216 5.749659 4.886783 6.519109 36 H 6.153575 5.777888 4.341754 6.391554 6.577654 37 H 7.003240 4.628216 5.943317 5.360816 7.591876 38 H 3.702621 5.675477 5.133696 5.598714 3.171078 39 H 4.708099 7.286803 3.369636 7.427930 4.306943 40 H 4.986876 8.486827 2.159289 9.959136 6.266773 41 H 5.781218 9.433180 2.138943 9.846514 5.544530 42 H 1.080659 6.923269 5.139229 8.155133 3.146952 43 H 7.607715 1.079181 9.805859 2.942460 8.489489 44 H 3.132014 8.509070 6.182850 8.500622 1.080530 45 H 9.029449 2.734904 11.337360 2.159061 9.482287 46 H 7.255458 4.024912 8.833432 2.140989 6.933495 47 H 10.735282 5.073701 13.185210 3.402323 10.807132 48 H 9.313783 5.888654 11.124706 3.401640 8.674858 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133864 8.073759 7.511003 8.384840 33 H 5.709571 4.866143 6.793959 6.099974 6.965718 34 H 7.037262 6.422669 8.245255 7.725903 8.553202 35 H 6.208884 4.685954 7.148648 5.868586 7.006718 36 H 7.673295 6.362446 8.730106 7.598709 8.701644 37 H 6.500643 5.568157 7.600445 6.816538 7.742317 38 H 6.934360 5.214809 7.774864 6.282934 7.495163 39 H 8.815326 7.018248 9.696778 8.090650 9.378229 40 H 11.126212 10.208081 12.358853 11.536326 12.551057 41 H 11.224210 9.494968 12.156473 10.573944 11.864470 42 H 9.154321 8.433619 10.255845 9.616242 10.469785 43 H 2.921021 4.307786 4.254800 5.307927 5.290334 44 H 9.644623 8.103606 10.338555 8.912570 10.006137 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282757 3.277208 0.000000 34 H 9.915864 2.613034 1.778631 0.000000 35 H 8.253170 3.057151 4.231626 4.726588 0.000000 36 H 9.984718 2.502766 4.713980 4.540445 1.774279 37 H 9.057411 2.480725 4.851981 4.875151 1.772862 38 H 8.660191 4.038192 2.586018 3.467530 3.459957 39 H 10.528898 4.291892 4.529121 4.591823 3.529977 40 H 13.912169 4.480257 6.133128 4.639568 6.470636 41 H 13.013087 5.771305 6.598841 6.124998 5.566009 42 H 11.739088 4.899307 3.588785 2.548362 6.825070 43 H 6.630674 5.153876 4.677179 5.364106 5.908640 44 H 10.977122 6.968149 4.766737 5.188992 7.119656 45 H 4.581281 6.841833 5.931422 7.069497 6.667529 46 H 4.598915 5.560678 4.360239 5.905426 3.838057 47 H 2.670947 8.953423 7.691459 9.091728 8.164387 48 H 2.672875 8.037523 6.577192 8.241473 6.090486 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128706 4.680005 2.435976 0.000000 40 H 4.990793 6.172175 6.056495 4.945695 0.000000 41 H 4.505566 6.271612 4.790549 2.501493 4.290932 42 H 6.420779 7.176767 4.530110 5.371917 4.624040 43 H 6.813184 5.588176 6.670873 8.347800 9.325443 44 H 7.261055 8.340702 3.696197 4.694896 7.081781 45 H 7.979232 6.701750 7.471931 9.321984 11.165787 46 H 5.535878 4.965231 4.288129 5.996062 9.448524 47 H 9.713306 8.508991 8.810390 10.755602 13.263515 48 H 7.846762 7.236268 6.354745 8.060400 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240396 0.000000 43 H 10.477868 7.589921 0.000000 44 H 5.812868 4.161989 9.319759 0.000000 45 H 11.661204 9.215375 2.264153 10.139425 0.000000 46 H 8.474608 7.866836 4.773340 7.333087 4.286455 47 H 13.207974 11.078405 4.708016 11.277644 2.455118 48 H 10.516630 10.006974 6.327845 8.855465 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990538922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1363 246. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000000867 -0.000000640 2 9 0.000000151 -0.000000844 -0.000000171 3 9 -0.000000003 0.000000224 -0.000000056 4 8 -0.000000073 0.000000473 0.000000263 5 7 -0.000000047 -0.000000336 0.000001021 6 7 0.000000020 -0.000000066 -0.000000300 7 7 -0.000000241 0.000000076 0.000001115 8 7 0.000000163 -0.000000509 0.000001722 9 7 -0.000000327 0.000001007 0.000000161 10 6 -0.000000002 -0.000000039 0.000000006 11 6 0.000000126 -0.000000110 -0.000000667 12 6 0.000000019 -0.000000459 0.000000357 13 6 -0.000000008 0.000000039 0.000000057 14 6 0.000000043 0.000000348 -0.000000897 15 6 0.000000162 -0.000000386 -0.000000635 16 6 0.000000096 -0.000000374 -0.000000204 17 6 -0.000000077 0.000000525 0.000000081 18 6 0.000000131 -0.000000282 -0.000000466 19 6 -0.000000047 -0.000000311 -0.000000245 20 6 -0.000000090 0.000000555 0.000000076 21 6 -0.000000204 -0.000000645 0.000001192 22 6 0.000000201 -0.000000805 -0.000000647 23 6 -0.000000009 0.000000118 0.000000008 24 6 0.000000109 -0.000000055 -0.000000345 25 6 -0.000000293 0.000000033 0.000001476 26 6 -0.000000078 -0.000000311 -0.000000586 27 6 -0.000000126 0.000000519 0.000000040 28 6 -0.000000055 -0.000000078 -0.000000219 29 6 -0.000000271 0.000000808 -0.000000112 30 6 -0.000000172 0.000000484 -0.000000018 31 6 0.000000551 0.000000970 -0.000000354 32 1 0.000000096 -0.000000515 -0.000000633 33 1 0.000000034 -0.000000446 0.000000435 34 1 0.000000048 -0.000000831 0.000000297 35 1 0.000000019 0.000000659 -0.000000757 36 1 0.000000036 0.000000430 -0.000000954 37 1 0.000000156 0.000000191 -0.000001319 38 1 -0.000000109 0.000000472 0.000000542 39 1 -0.000000106 0.000000851 0.000000169 40 1 0.000000122 -0.000000656 -0.000000244 41 1 -0.000000116 0.000000954 0.000000153 42 1 -0.000000014 -0.000001076 0.000001113 43 1 0.000000203 -0.000001077 -0.000000649 44 1 -0.000000278 0.000000321 0.000001906 45 1 0.000000148 -0.000000723 -0.000000577 46 1 -0.000000094 0.000000698 -0.000000119 47 1 0.000000142 -0.000000186 -0.000000423 48 1 -0.000000090 0.000001230 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000083 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= -7.73D-12 DEPred=-6.63D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.51490797D-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: 0.34788 0.65212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 -0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 -0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 -0.00000 0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 -0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 -0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 0.00000 -0.00000 0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 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3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.337888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759757 2.566660 2 9 0 -3.543447 -1.055011 1.754649 3 9 0 -7.013405 -1.082248 -1.381411 4 8 0 -0.862329 0.244489 -1.287207 5 7 0 -2.099027 2.037832 0.691493 6 7 0 1.536901 -1.035407 0.247051 7 7 0 -1.809542 2.731381 -0.433501 8 7 0 -3.459870 3.749802 0.707984 9 7 0 8.612174 1.017424 -1.643664 10 6 0 -1.548990 -0.227371 -0.153782 11 6 0 -0.892898 -1.582422 0.254266 12 6 0 -1.400885 0.801087 0.990624 13 6 0 -3.031318 -0.457723 -0.478489 14 6 0 -0.803450 -2.536936 -0.940216 15 6 0 0.470512 -1.411106 0.874466 16 6 0 -3.957856 -0.859279 0.478596 17 6 0 -3.517291 -0.278518 -1.772413 18 6 0 2.641100 -0.992003 1.073309 19 6 0 -5.295856 -1.076198 0.211071 20 6 0 -4.853215 -0.484073 -2.093821 21 6 0 -3.086837 2.660093 1.352023 22 6 0 2.395871 -1.350560 2.367403 23 6 0 -5.720539 -0.879295 -1.091550 24 6 0 3.935184 -0.570504 0.506052 25 6 0 -2.652986 3.745243 -0.378272 26 6 0 5.119435 -0.637609 1.247378 27 6 0 3.985963 -0.089403 -0.805817 28 6 0 6.322550 -0.229834 0.699580 29 6 0 5.185196 0.320003 -1.363238 30 6 0 6.361201 0.252939 -0.611908 31 6 0 7.606802 0.676014 -1.183751 32 1 0 -1.543581 -2.021498 1.015018 33 1 0 -0.341149 1.025306 1.121051 34 1 0 -1.805789 0.414220 1.924128 35 1 0 -0.140026 -2.123275 -1.698991 36 1 0 -1.788612 -2.697622 -1.382199 37 1 0 -0.408847 -3.503371 -0.619125 38 1 0 -1.035533 1.201926 -1.363727 39 1 0 -2.814121 0.022701 -2.538475 40 1 0 -5.978578 -1.386713 0.991350 41 1 0 -5.223743 -0.343236 -3.101752 42 1 0 -3.491614 2.291161 2.283618 43 1 0 3.081608 -1.391281 3.199712 44 1 0 -2.680974 4.504535 -1.146541 45 1 0 5.108592 -1.019310 2.261966 46 1 0 3.068370 -0.041365 -1.378750 47 1 0 7.236031 -0.286024 1.280183 48 1 0 5.216751 0.693617 -2.380250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416001 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098637 3.575238 6.179235 2.942916 0.000000 6 N 2.557510 5.299356 8.704127 3.122241 4.781454 7 N 5.972415 4.704380 6.520928 2.794755 1.352932 8 N 7.172587 4.918203 6.351527 4.797419 2.187009 9 N 9.349652 12.790725 15.768200 9.512660 11.010178 10 C 3.871298 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091072 6.355016 2.390540 3.840853 12 C 3.691038 2.935882 6.377608 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909608 14 C 3.909397 4.118979 6.393302 2.803604 5.026877 15 C 1.748576 4.124730 7.823436 3.031550 4.304786 16 C 5.218962 1.355860 3.584093 3.730771 3.448742 17 C 6.256459 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222284 9.962091 4.401700 5.638660 19 C 6.514871 2.335384 2.342224 4.862634 4.488619 20 C 7.391058 4.105141 2.351971 4.136254 4.658704 21 C 5.970974 3.764651 6.074103 4.212970 1.341372 22 C 1.717605 5.978153 10.132131 5.149391 5.873158 23 C 7.476090 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597609 11.121871 5.186147 6.576435 25 C 7.105471 5.327730 6.582113 4.035826 2.089622 26 C 4.709789 8.687754 12.422320 6.556197 7.718366 27 C 4.970125 8.011267 11.059076 4.883560 6.617716 28 C 6.082374 9.956505 13.524231 7.469591 8.721544 29 C 6.287468 9.370223 12.278945 6.048474 7.760976 30 C 6.764312 10.267102 13.463096 7.255032 8.744150 31 C 8.194886 11.660133 14.726880 8.480748 9.978687 32 H 2.772960 2.341071 6.045166 3.301370 4.109908 33 H 3.318813 3.870902 7.431225 2.584766 2.073611 34 H 3.408570 2.281845 6.347068 3.351358 2.059489 35 H 4.370558 4.965087 6.959018 2.509501 5.183329 36 H 4.781763 3.951890 5.468811 3.085943 5.178907 37 H 3.809002 4.631953 7.075529 3.833854 5.939643 38 H 5.231713 4.594308 6.399431 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873604 40 H 6.910538 2.573424 2.606446 5.833408 5.183467 41 H 8.348631 5.187932 2.590097 4.760244 5.460956 42 H 5.864620 3.388120 6.100438 4.883933 2.130337 43 H 2.453821 6.789157 11.090153 6.193774 6.699922 44 H 8.045494 6.330032 7.073703 4.634139 3.130760 45 H 4.441693 8.666974 12.657842 7.060150 7.985128 46 H 4.893057 7.386595 10.135366 3.942142 5.942302 47 H 6.784520 10.817283 14.517731 8.512131 9.637955 48 H 7.108816 9.843585 12.398713 6.192872 8.047554 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933860 2.250279 0.000000 9 N 7.605814 10.630819 12.598825 0.000000 10 C 3.215014 2.983345 4.495777 10.344976 0.000000 11 C 2.490623 4.463424 5.935303 10.035324 1.559847 12 C 3.543473 2.433345 3.607523 10.356044 1.545744 13 C 4.661411 3.415427 4.392567 11.794262 1.534859 14 C 3.023481 5.387406 7.021126 10.088721 2.551157 15 C 1.293053 4.906081 6.489268 8.861456 2.556739 16 C 5.502453 4.282524 4.641577 12.885327 2.569405 17 C 5.495086 3.710604 4.731071 12.199179 2.548880 18 C 1.379797 5.995188 7.735633 6.861011 4.432524 19 C 6.832973 5.202645 5.187297 14.186493 3.859096 20 C 6.827681 4.728609 5.264714 13.556321 3.840253 21 C 6.021349 2.196512 1.319623 12.187673 3.601371 22 C 2.309339 6.495599 7.940848 7.767782 4.814546 23 C 7.381508 5.363385 5.456875 14.468207 4.325070 24 C 2.456619 6.692315 8.566951 5.386746 5.534373 25 C 6.387550 1.319986 1.353158 11.659590 4.129269 26 C 3.740781 7.885820 9.651155 4.826644 6.826378 27 C 2.828667 6.456262 8.513021 4.829998 5.574935 28 C 4.874029 8.728321 10.560933 3.505542 7.917662 29 C 4.211914 7.456910 9.528413 3.508450 6.863794 30 C 5.066706 8.540231 10.508264 2.591494 7.937992 31 C 6.466827 9.667209 11.640363 1.157089 9.257725 32 H 3.324383 4.975822 6.088870 10.928999 2.141264 33 H 2.921898 2.735599 4.161721 9.370470 2.157146 34 H 4.010933 3.305702 3.916772 11.028461 2.189815 35 H 2.789735 5.287384 7.162955 9.298821 2.822641 36 H 4.059120 5.511310 6.980777 11.047456 2.769218 37 H 3.259915 6.392851 7.979880 10.142293 3.499807 38 H 3.770634 1.950293 4.081798 9.653531 1.941776 39 H 5.273532 3.574499 4.984754 11.504364 2.711061 40 H 7.560412 6.030735 5.727824 15.020427 4.719814 41 H 7.576271 5.313154 5.863301 13.978914 4.712511 42 H 6.363932 3.225817 2.147385 12.788575 4.007207 43 H 3.351265 7.356625 8.685067 7.736105 5.834642 44 H 7.100952 2.100451 2.148387 11.829720 4.965671 45 H 4.100868 8.318281 9.928637 5.628261 7.126458 46 H 2.444738 5.689959 7.832326 5.650220 4.780707 47 H 5.840293 9.688335 11.446293 3.484484 8.901478 48 H 4.840819 7.570409 9.703670 3.489457 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844196 4.480142 17 C 3.563009 3.644049 1.393744 3.627387 4.918465 18 C 3.675400 4.422630 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814057 20 C 4.733286 4.804583 2.435015 4.684618 6.165402 21 C 4.900753 2.535537 3.615887 6.121874 5.427473 22 C 3.916006 4.576075 6.192789 4.752209 2.437116 23 C 5.060803 5.081194 2.790246 5.191189 6.517450 24 C 4.939408 5.530796 7.036632 5.330403 3.584172 25 C 5.646417 3.479897 4.221149 6.572848 6.157396 26 C 6.166610 6.682091 8.333411 6.593449 4.727562 27 C 5.211158 5.747896 7.034560 5.380238 4.114444 28 C 7.354623 7.797369 9.430516 7.667563 5.972632 29 C 6.571055 7.010604 8.300526 6.648678 5.498390 30 C 7.532646 7.944719 9.420311 7.695675 6.299093 31 C 8.911415 9.267253 10.721583 9.006369 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141511 2.579865 34 H 2.758330 1.088596 2.834567 4.233021 3.100831 35 H 2.162071 4.168415 3.552922 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223482 2.416014 2.742488 3.769922 3.755744 39 H 3.750589 3.880420 2.126387 3.626151 4.949018 40 H 5.142542 5.073631 3.421957 5.642332 6.450195 41 H 5.617353 5.715878 3.420722 5.387351 7.026749 42 H 5.086870 2.874596 3.923961 6.397645 5.602762 43 H 4.950645 5.457041 7.195037 5.791823 3.496425 44 H 6.496962 4.463365 5.019266 7.290403 7.000796 45 H 6.353411 6.877751 8.607184 6.892706 4.857000 46 H 4.553377 5.128148 6.179807 4.627221 3.701627 47 H 8.295339 8.709879 10.418295 8.638868 6.870420 48 H 7.031986 7.427480 8.542419 6.982334 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821507 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729280 4.310781 6.798879 4.487919 4.987957 22 C 6.646713 7.297454 1.365057 7.992978 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798464 1.474481 9.249586 9.165302 25 C 4.861947 4.345262 7.250926 5.529772 5.066677 26 C 9.112484 9.156479 2.509589 10.475904 10.518598 27 C 8.083730 7.567621 2.480818 9.389355 8.941240 28 C 10.302028 10.145717 3.778048 11.659430 11.522388 29 C 9.400981 8.732635 3.759061 10.690195 10.097028 30 C 10.435955 9.960613 4.269542 11.761415 11.335889 31 C 11.783965 11.180478 5.703928 13.095585 12.546953 32 H 2.732622 3.834485 4.309851 3.952149 4.793978 33 H 4.128556 4.489985 3.600781 5.458343 5.742157 34 H 2.888382 4.132014 4.740904 4.163710 5.122269 35 H 4.573335 3.848952 4.086573 5.597078 5.005698 36 H 3.398188 2.998776 5.344249 4.179507 3.846816 37 H 4.559790 4.625167 4.298078 5.519352 5.571651 38 H 4.022771 2.918537 4.926469 5.081357 4.236782 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660704 4.801593 7.060751 4.346245 5.358903 43 H 7.565815 8.337010 2.207954 8.900177 9.581541 44 H 5.748217 4.895788 7.966438 6.310729 5.522877 45 H 9.241564 9.551483 2.739009 10.604807 10.885630 46 H 7.313451 6.601677 2.664370 8.576636 7.966104 47 H 11.237183 11.178208 4.653450 12.602205 12.552808 48 H 9.734367 8.808972 4.626269 10.970965 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868510 0.000000 23 C 5.043283 8.835301 0.000000 24 C 7.775680 2.538228 9.791867 0.000000 25 C 2.087989 7.680944 5.595086 7.925382 0.000000 26 C 8.844698 3.029943 11.092070 1.398755 9.069876 27 C 7.889266 3.766728 9.742779 1.398227 7.678733 28 C 9.864782 4.410949 12.192863 2.419302 9.875386 29 C 9.015276 4.948616 10.974842 2.418631 8.610431 30 C 9.945695 5.212614 12.144153 2.795255 9.669868 31 C 11.167839 6.623557 13.418103 4.229660 10.739283 32 H 4.940901 4.218813 4.815519 5.690457 6.035506 33 H 3.203854 3.832677 6.120534 4.605633 3.871771 34 H 2.648082 4.578743 5.108107 5.994947 4.136968 35 H 6.393199 4.854217 5.749660 4.886783 6.519107 36 H 6.153574 5.777888 4.341755 6.391554 6.577653 37 H 7.003239 4.628217 5.943318 5.360815 7.591876 38 H 3.702621 5.675478 5.133696 5.598715 3.171078 39 H 4.708099 7.286803 3.369636 7.427931 4.306943 40 H 4.986872 8.486826 2.159289 9.959136 6.266769 41 H 5.781217 9.433179 2.138943 9.846514 5.544528 42 H 1.080659 6.923268 5.139226 8.155133 3.146952 43 H 7.607713 1.079181 9.805858 2.942460 8.489489 44 H 3.132014 8.509071 6.182847 8.500625 1.080530 45 H 9.029456 2.734904 11.337360 2.159061 9.482295 46 H 7.255451 4.024912 8.833432 2.140989 6.933489 47 H 10.735287 5.073701 13.185211 3.402323 10.807139 48 H 9.313778 5.888653 11.124707 3.401640 8.674854 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452917 2.454208 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709573 4.866138 6.793960 6.099970 6.965716 34 H 7.037262 6.422665 8.245254 7.725899 8.553199 35 H 6.208882 4.685956 7.148647 5.868588 7.006718 36 H 7.673294 6.362448 8.730105 7.598711 8.701644 37 H 6.500640 5.568159 7.600443 6.816539 7.742317 38 H 6.934362 5.214807 7.774866 6.282933 7.495164 39 H 8.815327 7.018249 9.696779 8.090651 9.378231 40 H 11.126211 10.208080 12.358853 11.536325 12.551057 41 H 11.224211 9.494969 12.156474 10.573945 11.864471 42 H 9.154324 8.433615 10.255848 9.616239 10.469785 43 H 2.921021 4.307785 4.254800 5.307927 5.290334 44 H 9.644629 8.103605 10.338561 8.912569 10.006140 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282756 3.277209 0.000000 34 H 9.915861 2.613035 1.778631 0.000000 35 H 8.253171 3.057151 4.231625 4.726588 0.000000 36 H 9.984718 2.502766 4.713980 4.540446 1.774279 37 H 9.057411 2.480725 4.851981 4.875151 1.772862 38 H 8.660192 4.038193 2.586017 3.467530 3.459956 39 H 10.528899 4.291891 4.529121 4.591823 3.529975 40 H 13.912169 4.480257 6.133128 4.639569 6.470637 41 H 13.013089 5.771304 6.598841 6.124999 5.566009 42 H 11.739088 4.899307 3.588786 2.548362 6.825068 43 H 6.630674 5.153876 4.677178 5.364103 5.908641 44 H 10.977125 6.968149 4.766737 5.188992 7.119654 45 H 4.581282 6.841832 5.931427 7.069498 6.667527 46 H 4.598915 5.560679 4.360231 5.905420 3.838061 47 H 2.670947 8.953423 7.691461 9.091728 8.164386 48 H 2.672875 8.037524 6.577186 8.241468 6.090489 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804892 0.000000 39 H 3.128705 4.680003 2.435976 0.000000 40 H 4.990795 6.172177 6.056495 4.945695 0.000000 41 H 4.505565 6.271612 4.790549 2.501493 4.290932 42 H 6.420778 7.176767 4.530109 5.371917 4.624035 43 H 6.813185 5.588177 6.670873 8.347800 9.325441 44 H 7.261054 8.340701 3.696197 4.694896 7.081777 45 H 7.979229 6.701744 7.471934 9.321985 11.165786 46 H 5.535882 4.965235 4.288125 5.996062 9.448524 47 H 9.713304 8.508987 8.810393 10.755604 13.263515 48 H 7.846765 7.236272 6.354742 8.060401 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240394 0.000000 43 H 10.477867 7.589919 0.000000 44 H 5.812866 4.161989 9.319759 0.000000 45 H 11.661205 9.215381 2.264154 10.139434 0.000000 46 H 8.474609 7.866830 4.773339 7.333081 4.286455 47 H 13.207975 11.078409 4.708016 11.277652 2.455118 48 H 10.516632 10.006969 6.327844 8.855461 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748968 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991784661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2493 1007. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 -0.000000900 -0.000000694 2 9 0.000000129 -0.000000862 -0.000000208 3 9 -0.000000014 0.000000212 -0.000000071 4 8 -0.000000069 0.000000485 0.000000230 5 7 -0.000000065 -0.000000336 0.000000916 6 7 -0.000000024 -0.000000061 -0.000000412 7 7 -0.000000268 0.000000031 0.000001190 8 7 -0.000000029 -0.000000408 0.000001718 9 7 -0.000000096 0.000001052 0.000000037 10 6 -0.000000008 -0.000000025 0.000000011 11 6 0.000000112 -0.000000131 -0.000000586 12 6 0.000000002 -0.000000438 0.000000389 13 6 -0.000000037 0.000000029 0.000000023 14 6 0.000000062 0.000000330 -0.000000909 15 6 0.000000096 -0.000000371 -0.000000568 16 6 0.000000100 -0.000000364 -0.000000184 17 6 -0.000000059 0.000000529 0.000000116 18 6 0.000000127 -0.000000291 -0.000000423 19 6 0.000000027 -0.000000335 -0.000000179 20 6 -0.000000067 0.000000584 0.000000064 21 6 -0.000000079 -0.000000737 0.000001209 22 6 0.000000155 -0.000000824 -0.000000572 23 6 -0.000000023 0.000000132 -0.000000021 24 6 0.000000077 -0.000000025 -0.000000369 25 6 -0.000000160 0.000000025 0.000001505 26 6 0.000000121 -0.000000218 -0.000000483 27 6 -0.000000002 0.000000510 -0.000000177 28 6 0.000000026 0.000000109 -0.000000533 29 6 0.000000093 0.000000743 0.000000030 30 6 0.000000011 0.000000542 -0.000000144 31 6 -0.000000315 0.000000716 0.000000063 32 1 0.000000129 -0.000000485 -0.000000667 33 1 0.000000001 -0.000000457 0.000000447 34 1 0.000000062 -0.000000835 0.000000276 35 1 0.000000017 0.000000649 -0.000000769 36 1 0.000000058 0.000000441 -0.000000939 37 1 0.000000142 0.000000208 -0.000001314 38 1 -0.000000115 0.000000458 0.000000545 39 1 -0.000000119 0.000000857 0.000000175 40 1 0.000000111 -0.000000670 -0.000000242 41 1 -0.000000127 0.000000961 0.000000141 42 1 -0.000000013 -0.000001058 0.000001098 43 1 0.000000209 -0.000001087 -0.000000642 44 1 -0.000000273 0.000000336 0.000001903 45 1 0.000000126 -0.000000662 -0.000000556 46 1 -0.000000098 0.000000656 -0.000000125 47 1 0.000000028 -0.000000155 -0.000000411 48 1 -0.000000143 0.000001138 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000044 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= -5.91D-12 DEPred=-8.34D-12 R= 7.09D-01 Trust test= 7.09D-01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.99819267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 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2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.223169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759751 2.566661 2 9 0 -3.543447 -1.055019 1.754646 3 9 0 -7.013407 -1.082249 -1.381411 4 8 0 -0.862330 0.244485 -1.287209 5 7 0 -2.099026 2.037830 0.691491 6 7 0 1.536901 -1.035411 0.247049 7 7 0 -1.809546 2.731374 -0.433508 8 7 0 -3.459851 3.749815 0.707994 9 7 0 8.612172 1.017427 -1.643662 10 6 0 -1.548992 -0.227375 -0.153783 11 6 0 -0.892898 -1.582425 0.254265 12 6 0 -1.400887 0.801084 0.990622 13 6 0 -3.031319 -0.457726 -0.478491 14 6 0 -0.803450 -2.536939 -0.940218 15 6 0 0.470511 -1.411108 0.874465 16 6 0 -3.957857 -0.859284 0.478594 17 6 0 -3.517293 -0.278519 -1.772414 18 6 0 2.641098 -0.992002 1.073309 19 6 0 -5.295857 -1.076203 0.211069 20 6 0 -4.853217 -0.484072 -2.093821 21 6 0 -3.086822 2.660103 1.352031 22 6 0 2.395867 -1.350553 2.367405 23 6 0 -5.720540 -0.879296 -1.091550 24 6 0 3.935182 -0.570503 0.506053 25 6 0 -2.652980 3.745244 -0.378272 26 6 0 5.119433 -0.637609 1.247378 27 6 0 3.985962 -0.089402 -0.805817 28 6 0 6.322548 -0.229833 0.699581 29 6 0 5.185194 0.320005 -1.363237 30 6 0 6.361200 0.252940 -0.611906 31 6 0 7.606800 0.676017 -1.183749 32 1 0 -1.543582 -2.021501 1.015017 33 1 0 -0.341150 1.025301 1.121051 34 1 0 -1.805793 0.414217 1.924125 35 1 0 -0.140025 -2.123278 -1.698992 36 1 0 -1.788611 -2.697625 -1.382202 37 1 0 -0.408847 -3.503375 -0.619126 38 1 0 -1.035536 1.201921 -1.363730 39 1 0 -2.814124 0.022701 -2.538476 40 1 0 -5.978578 -1.386719 0.991349 41 1 0 -5.223746 -0.343234 -3.101751 42 1 0 -3.491593 2.291178 2.283631 43 1 0 3.081604 -1.391268 3.199715 44 1 0 -2.680969 4.504535 -1.146542 45 1 0 5.108590 -1.019311 2.261965 46 1 0 3.068369 -0.041363 -1.378750 47 1 0 7.236029 -0.286023 1.280184 48 1 0 5.216750 0.693620 -2.380249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098629 3.575243 6.179236 2.942916 0.000000 6 N 2.557510 5.299355 8.704128 3.122241 4.781454 7 N 5.972409 4.704382 6.520922 2.794753 1.352932 8 N 7.172576 4.918221 6.351552 4.797425 2.187009 9 N 9.349651 12.790724 15.768201 9.512659 11.010174 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355017 2.390539 3.840854 12 C 3.691031 2.935884 6.377607 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118977 6.393305 2.803604 5.026878 15 C 1.748576 4.124728 7.823437 3.031549 4.304785 16 C 5.218958 1.355860 3.584093 3.730771 3.448746 17 C 6.256458 3.611619 3.608557 2.749143 3.667121 18 C 2.536731 6.222282 9.962092 4.401699 5.638656 19 C 6.514869 2.335384 2.342224 4.862635 4.488623 20 C 7.391057 4.105141 2.351971 4.136254 4.658704 21 C 5.970963 3.764670 6.074124 4.212976 1.341372 22 C 1.717605 5.978150 10.132130 5.149388 5.873150 23 C 7.476089 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597608 11.121871 5.186147 6.576432 25 C 7.105463 5.327739 6.582121 4.035828 2.089622 26 C 4.709789 8.687752 12.422321 6.556196 7.718363 27 C 4.970125 8.011266 11.059077 4.883559 6.617713 28 C 6.082374 9.956503 13.524232 7.469590 8.721540 29 C 6.287468 9.370222 12.278947 6.048474 7.760972 30 C 6.764312 10.267101 13.463097 7.255032 8.744146 31 C 8.194885 11.660131 14.726881 8.480748 9.978683 32 H 2.772960 2.341069 6.045168 3.301370 4.109910 33 H 3.318803 3.870902 7.431225 2.584767 2.073611 34 H 3.408565 2.281845 6.347065 3.351358 2.059489 35 H 4.370559 4.965085 6.959021 2.509500 5.183330 36 H 4.781766 3.951888 5.468814 3.085941 5.178908 37 H 3.809007 4.631950 7.075531 3.833854 5.939644 38 H 5.231711 4.594308 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873602 40 H 6.910535 2.573424 2.606447 5.833408 5.183471 41 H 8.348631 5.187932 2.590097 4.760245 5.460955 42 H 5.864608 3.388147 6.100469 4.883940 2.130337 43 H 2.453821 6.789152 11.090152 6.193770 6.699913 44 H 8.045487 6.330040 7.073708 4.634141 3.130760 45 H 4.441693 8.666972 12.657843 7.060149 7.985126 46 H 4.893057 7.386595 10.135367 3.942142 5.942298 47 H 6.784520 10.817282 14.517731 8.512131 9.637952 48 H 7.108816 9.843584 12.398715 6.192872 8.047550 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630818 12.598809 0.000000 10 C 3.215015 2.983342 4.495785 10.344976 0.000000 11 C 2.490622 4.463423 5.935310 10.035324 1.559847 12 C 3.543474 2.433346 3.607524 10.356042 1.545744 13 C 4.661412 3.415423 4.392583 11.794261 1.534859 14 C 3.023480 5.387403 7.021136 10.088721 2.551157 15 C 1.293053 4.906079 6.489267 8.861456 2.556738 16 C 5.502453 4.282523 4.641597 12.885327 2.569405 17 C 5.495088 3.710597 4.731088 12.199179 2.548880 18 C 1.379797 5.995186 7.735623 6.861010 4.432523 19 C 6.832974 5.202642 5.187321 14.186493 3.859096 20 C 6.827683 4.728601 5.264735 13.556322 3.840253 21 C 6.021347 2.196512 1.319623 12.187659 3.601379 22 C 2.309339 6.495594 7.940833 7.767782 4.814544 23 C 7.381509 5.363380 5.456899 14.468208 4.325069 24 C 2.456619 6.692314 8.566939 5.386746 5.534373 25 C 6.387549 1.319986 1.353158 11.659582 4.129272 26 C 3.740781 7.885821 9.651142 4.826643 6.826378 27 C 2.828668 6.456261 8.513010 4.829998 5.574935 28 C 4.874029 8.728321 10.560919 3.505542 7.917662 29 C 4.211914 7.456909 9.528400 3.508449 6.863794 30 C 5.066706 8.540231 10.508249 2.591493 7.937991 31 C 6.466826 9.667209 11.640347 1.157089 9.257725 32 H 3.324383 4.975820 6.088878 10.928998 2.141265 33 H 2.921898 2.735603 4.161717 9.370469 2.157146 34 H 4.010935 3.305702 3.916771 11.028461 2.189815 35 H 2.789733 5.287381 7.162963 9.298820 2.822641 36 H 4.059119 5.511306 6.980790 11.047455 2.769217 37 H 3.259914 6.392848 7.979889 10.142294 3.499807 38 H 3.770636 1.950290 4.081802 9.653532 1.941776 39 H 5.273534 3.574489 4.984767 11.504365 2.711061 40 H 7.560411 6.030733 5.727849 15.020426 4.719814 41 H 7.576274 5.313144 5.863321 13.978915 4.712511 42 H 6.363930 3.225817 2.147385 12.788557 4.007217 43 H 3.351265 7.356619 8.685047 7.736104 5.834639 44 H 7.100952 2.100451 2.148387 11.829712 4.965673 45 H 4.100867 8.318283 9.928624 5.628260 7.126458 46 H 2.444739 5.689957 7.832317 5.650219 4.780707 47 H 5.840293 9.688336 11.446277 3.484484 8.901477 48 H 4.840819 7.570408 9.703658 3.489456 7.181966 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862194 5.814056 20 C 4.733287 4.804581 2.435015 4.684622 6.165403 21 C 4.900759 2.535537 3.615903 6.121883 5.427472 22 C 3.916006 4.576070 6.192788 4.752211 2.437116 23 C 5.060804 5.081193 2.790246 5.191191 6.517450 24 C 4.939408 5.530795 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221155 6.572852 6.157395 26 C 6.166610 6.682090 8.333411 6.593449 4.727562 27 C 5.211158 5.747895 7.034561 5.380239 4.114444 28 C 7.354623 7.797368 9.430516 7.667563 5.972632 29 C 6.571055 7.010603 8.300527 6.648679 5.498391 30 C 7.532646 7.944718 9.420311 7.695675 6.299093 31 C 8.911415 9.267251 10.721583 9.006369 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834565 4.233022 3.100831 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742486 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626155 4.949020 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617356 5.715876 3.420722 5.387355 7.026750 42 H 5.086879 2.874596 3.923982 6.397658 5.602761 43 H 4.950645 5.457034 7.195035 5.791826 3.496425 44 H 6.496964 4.463366 5.019271 7.290406 7.000795 45 H 6.353411 6.877750 8.607183 6.892705 4.856999 46 H 4.553377 5.128147 6.179808 4.627222 3.701627 47 H 8.295338 8.709878 10.418295 8.638867 6.870419 48 H 7.031987 7.427478 8.542419 6.982335 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729300 4.310796 6.798869 4.487941 4.987975 22 C 6.646710 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798465 1.474481 9.249585 9.165303 25 C 4.861955 4.345266 7.250920 5.529781 5.066683 26 C 9.112483 9.156480 2.509589 10.475903 10.518599 27 C 8.083730 7.567622 2.480818 9.389355 8.941242 28 C 10.302027 10.145718 3.778048 11.659430 11.522389 29 C 9.400981 8.732636 3.759061 10.690195 10.097029 30 C 10.435955 9.960614 4.269542 11.761414 11.335890 31 C 11.783964 11.180478 5.703928 13.095584 12.546954 32 H 2.732621 3.834487 4.309851 3.952149 4.793980 33 H 4.128556 4.489985 3.600777 5.458342 5.742156 34 H 2.888380 4.132011 4.740905 4.163707 5.122266 35 H 4.573336 3.848956 4.086573 5.597079 5.005703 36 H 3.398188 2.998779 5.344250 4.179508 3.846820 37 H 4.559789 4.625170 4.298080 5.519352 5.571655 38 H 4.022771 2.918534 4.926469 5.081356 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927923 3.393704 1.083075 42 H 3.660733 4.801614 7.060739 4.346278 5.358929 43 H 7.565812 8.337009 2.207954 8.900175 9.581540 44 H 5.748223 4.895790 7.966433 6.310736 5.522880 45 H 9.241563 9.551484 2.739009 10.604807 10.885631 46 H 7.313451 6.601678 2.664370 8.576636 7.966106 47 H 11.237182 11.178209 4.653450 12.602204 12.552809 48 H 9.734367 8.808974 4.626269 10.970966 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043304 8.835300 0.000000 24 C 7.775670 2.538228 9.791867 0.000000 25 C 2.087989 7.680934 5.595094 7.925376 0.000000 26 C 8.844686 3.029943 11.092070 1.398755 9.069870 27 C 7.889256 3.766728 9.742780 1.398227 7.678727 28 C 9.864769 4.410949 12.192864 2.419302 9.875379 29 C 9.015265 4.948616 10.974843 2.418631 8.610424 30 C 9.945682 5.212614 12.144153 2.795255 9.669860 31 C 11.167825 6.623556 13.418103 4.229659 10.739275 32 H 4.940910 4.218813 4.815521 5.690457 6.035509 33 H 3.203848 3.832668 6.120534 4.605631 3.871772 34 H 2.648081 4.578740 5.108104 5.994947 4.136968 35 H 6.393206 4.854218 5.749663 4.886783 6.519110 36 H 6.153587 5.777890 4.341758 6.391554 6.577657 37 H 7.003247 4.628221 5.943320 5.360817 7.591879 38 H 3.702624 5.675476 5.133694 5.598715 3.171079 39 H 4.708110 7.286803 3.369636 7.427932 4.306945 40 H 4.986895 8.486824 2.159289 9.959135 6.266779 41 H 5.781233 9.433180 2.138943 9.846516 5.544532 42 H 1.080659 6.923251 5.139257 8.155120 3.146952 43 H 7.607695 1.079181 9.805856 2.942460 8.489476 44 H 3.132014 8.509063 6.182852 8.500620 1.080530 45 H 9.029443 2.734905 11.337360 2.159061 9.482289 46 H 7.255443 4.024911 8.833433 2.140989 6.933483 47 H 10.735273 5.073701 13.185211 3.402323 10.807132 48 H 9.313768 5.888653 11.124708 3.401640 8.674847 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511003 8.384840 33 H 5.709571 4.866136 6.793959 6.099969 6.965714 34 H 7.037263 6.422666 8.245255 7.725900 8.553200 35 H 6.208881 4.685956 7.148646 5.868588 7.006718 36 H 7.673293 6.362448 8.730104 7.598711 8.701644 37 H 6.500641 5.568161 7.600444 6.816541 7.742318 38 H 6.934364 5.214808 7.774868 6.282934 7.495165 39 H 8.815329 7.018250 9.696780 8.090653 9.378232 40 H 11.126211 10.208080 12.358852 11.536325 12.551057 41 H 11.224212 9.494971 12.156476 10.573948 11.864473 42 H 9.154309 8.433603 10.255831 9.616226 10.469769 43 H 2.921022 4.307784 4.254800 5.307926 5.290333 44 H 9.644623 8.103599 10.338555 8.912563 10.006133 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282754 3.277208 0.000000 34 H 9.915862 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231624 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540446 1.774279 37 H 9.057412 2.480724 4.851979 4.875152 1.772862 38 H 8.660193 4.038193 2.586021 3.467530 3.459955 39 H 10.528901 4.291893 4.529121 4.591821 3.529981 40 H 13.912168 4.480257 6.133128 4.639567 6.470637 41 H 13.013090 5.771306 6.598840 6.124996 5.566014 42 H 11.739071 4.899319 3.588777 2.548362 6.825079 43 H 6.630673 5.153877 4.677168 5.364098 5.908643 44 H 10.977118 6.968152 4.766739 5.188992 7.119656 45 H 4.581281 6.841832 5.931424 7.069500 6.667525 46 H 4.598915 5.560679 4.360229 5.905420 3.838062 47 H 2.670947 8.953422 7.691460 9.091730 8.164385 48 H 2.672875 8.037524 6.577185 8.241468 6.090490 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128709 4.680007 2.435972 0.000000 40 H 4.990795 6.172176 6.056494 4.945695 0.000000 41 H 4.505570 6.271616 4.790546 2.501494 4.290932 42 H 6.420796 7.176779 4.530114 5.371932 4.624069 43 H 6.813188 5.588183 6.670870 8.347799 9.325438 44 H 7.261057 8.340703 3.696198 4.694896 7.081785 45 H 7.979228 6.701744 7.471936 9.321986 11.165785 46 H 5.535882 4.965237 4.288125 5.996064 9.448523 47 H 9.713303 8.508988 8.810395 10.755605 13.263514 48 H 7.846765 7.236274 6.354743 8.060403 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240418 0.000000 43 H 10.477867 7.589897 0.000000 44 H 5.812868 4.161989 9.319747 0.000000 45 H 11.661206 9.215365 2.264155 10.139429 0.000000 46 H 8.474611 7.866821 4.773338 7.333075 4.286455 47 H 13.207976 11.078391 4.708016 11.277646 2.455118 48 H 10.516634 10.006957 6.327843 8.855454 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990030628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2519 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2293 2158. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000222 -0.000000926 -0.000000703 2 9 0.000000129 -0.000000846 -0.000000234 3 9 -0.000000018 0.000000207 -0.000000066 4 8 -0.000000131 0.000000524 0.000000238 5 7 -0.000000004 -0.000000208 0.000000925 6 7 -0.000000019 -0.000000006 -0.000000407 7 7 -0.000000212 -0.000000009 0.000001319 8 7 -0.000000260 -0.000000496 0.000001662 9 7 -0.000000183 0.000001029 0.000000090 10 6 -0.000000053 -0.000000007 -0.000000028 11 6 0.000000117 -0.000000149 -0.000000598 12 6 -0.000000059 -0.000000354 0.000000427 13 6 -0.000000044 0.000000021 0.000000051 14 6 0.000000044 0.000000356 -0.000000873 15 6 0.000000074 -0.000000365 -0.000000557 16 6 0.000000125 -0.000000355 -0.000000235 17 6 0.000000016 0.000000509 0.000000183 18 6 0.000000168 -0.000000307 -0.000000410 19 6 0.000000094 -0.000000324 -0.000000129 20 6 -0.000000048 0.000000579 0.000000029 21 6 -0.000000033 -0.000000838 0.000001212 22 6 0.000000160 -0.000000826 -0.000000603 23 6 -0.000000085 0.000000123 -0.000000022 24 6 0.000000053 -0.000000025 -0.000000382 25 6 -0.000000016 0.000000054 0.000001468 26 6 0.000000028 -0.000000273 -0.000000460 27 6 -0.000000055 0.000000498 -0.000000098 28 6 0.000000039 0.000000044 -0.000000357 29 6 -0.000000115 0.000000761 -0.000000083 30 6 -0.000000072 0.000000516 -0.000000091 31 6 0.000000103 0.000000837 -0.000000144 32 1 0.000000106 -0.000000486 -0.000000679 33 1 -0.000000010 -0.000000468 0.000000425 34 1 0.000000097 -0.000000807 0.000000265 35 1 0.000000019 0.000000649 -0.000000774 36 1 0.000000054 0.000000439 -0.000000942 37 1 0.000000149 0.000000206 -0.000001317 38 1 -0.000000098 0.000000414 0.000000543 39 1 -0.000000135 0.000000847 0.000000162 40 1 0.000000091 -0.000000661 -0.000000251 41 1 -0.000000129 0.000000956 0.000000132 42 1 -0.000000022 -0.000001077 0.000001085 43 1 0.000000203 -0.000001103 -0.000000648 44 1 -0.000000284 0.000000348 0.000001888 45 1 0.000000131 -0.000000662 -0.000000573 46 1 -0.000000092 0.000000660 -0.000000117 47 1 0.000000076 -0.000000161 -0.000000407 48 1 -0.000000122 0.000001163 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000040 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= 8.64D-12 DEPred=-4.22D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.80126682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79977 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 0.00000 0.00000 0.00000 0.00000 1.40388 D8 3.11045 -0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99011 -0.00000 0.00000 -0.00001 -0.00001 -0.99012 D11 1.09651 -0.00000 0.00000 -0.00001 -0.00001 1.09650 D12 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12426 D13 2.11075 -0.00000 0.00000 -0.00002 -0.00002 2.11073 D14 -2.08582 -0.00000 0.00000 -0.00002 -0.00002 -2.08584 D15 -0.02340 -0.00000 0.00000 -0.00002 -0.00002 -0.02342 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11066 0.00000 0.00000 0.00001 0.00001 -3.11065 D19 0.03582 0.00000 0.00000 0.00001 0.00001 0.03583 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D29 3.13830 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0.00000 0.00000 0.00000 1.14869 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 -0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01871 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 0.00000 0.00000 0.00000 0.00000 1.94783 D64 -1.22013 0.00000 0.00000 0.00000 0.00000 -1.22013 D65 -2.15826 0.00000 0.00000 0.00000 0.00000 -2.15826 D66 0.95696 -0.00000 0.00000 0.00000 0.00000 0.95696 D67 -0.09072 -0.00000 0.00000 0.00000 0.00000 -0.09072 D68 3.02450 -0.00000 0.00000 0.00000 0.00000 3.02450 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02260 0.00000 0.00000 -0.00000 -0.00000 -3.02260 D90 0.11995 0.00000 0.00000 -0.00000 -0.00000 0.11994 D91 0.12569 0.00000 0.00000 -0.00000 -0.00000 0.12569 D92 -3.01495 0.00000 0.00000 -0.00000 -0.00000 -3.01495 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00000 -0.00000 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12728 0.00000 0.00000 -0.00000 -0.00000 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000007 0.000004 NO Predicted change in Energy=-4.624442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739663 -1.759751 2.566661 2 9 0 -3.543447 -1.055014 1.754648 3 9 0 -7.013405 -1.082250 -1.381412 4 8 0 -0.862329 0.244490 -1.287206 5 7 0 -2.099028 2.037832 0.691494 6 7 0 1.536902 -1.035408 0.247051 7 7 0 -1.809542 2.731382 -0.433500 8 7 0 -3.459873 3.749801 0.707983 9 7 0 8.612175 1.017420 -1.643665 10 6 0 -1.548991 -0.227371 -0.153781 11 6 0 -0.892897 -1.582421 0.254266 12 6 0 -1.400886 0.801087 0.990625 13 6 0 -3.031318 -0.457723 -0.478489 14 6 0 -0.803449 -2.536935 -0.940216 15 6 0 0.470512 -1.411105 0.874467 16 6 0 -3.957855 -0.859281 0.478596 17 6 0 -3.517291 -0.278517 -1.772412 18 6 0 2.641100 -0.992002 1.073309 19 6 0 -5.295855 -1.076201 0.211070 20 6 0 -4.853214 -0.484071 -2.093821 21 6 0 -3.086840 2.660092 1.352023 22 6 0 2.395870 -1.350555 2.367405 23 6 0 -5.720538 -0.879295 -1.091550 24 6 0 3.935184 -0.570504 0.506052 25 6 0 -2.652987 3.745242 -0.378272 26 6 0 5.119435 -0.637611 1.247377 27 6 0 3.985964 -0.089403 -0.805817 28 6 0 6.322551 -0.229837 0.699579 29 6 0 5.185196 0.320002 -1.363238 30 6 0 6.361202 0.252936 -0.611908 31 6 0 7.606803 0.676011 -1.183752 32 1 0 -1.543581 -2.021498 1.015018 33 1 0 -0.341150 1.025307 1.121052 34 1 0 -1.805790 0.414220 1.924129 35 1 0 -0.140026 -2.123273 -1.698991 36 1 0 -1.788611 -2.697621 -1.382199 37 1 0 -0.408845 -3.503370 -0.619126 38 1 0 -1.035532 1.201927 -1.363725 39 1 0 -2.814121 0.022704 -2.538474 40 1 0 -5.978577 -1.386717 0.991349 41 1 0 -5.223743 -0.343234 -3.101751 42 1 0 -3.491619 2.291160 2.283616 43 1 0 3.081607 -1.391273 3.199714 44 1 0 -2.680974 4.504535 -1.146541 45 1 0 5.108593 -1.019313 2.261964 46 1 0 3.068370 -0.041363 -1.378750 47 1 0 7.236033 -0.286028 1.280181 48 1 0 5.216751 0.693617 -2.380250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098633 3.575240 6.179235 2.942915 0.000000 6 N 2.557510 5.299356 8.704127 3.122242 4.781455 7 N 5.972410 4.704382 6.520929 2.794755 1.352932 8 N 7.172583 4.918205 6.351525 4.797418 2.187009 9 N 9.349652 12.790726 15.768201 9.512661 11.010181 10 C 3.871296 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355016 2.390540 3.840853 12 C 3.691034 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419016 2.909608 14 C 3.909399 4.118977 6.393302 2.803604 5.026877 15 C 1.748576 4.124729 7.823436 3.031550 4.304786 16 C 5.218960 1.355860 3.584093 3.730771 3.448743 17 C 6.256458 3.611618 3.608557 2.749142 3.667121 18 C 2.536731 6.222283 9.962091 4.401700 5.638660 19 C 6.514870 2.335384 2.342224 4.862634 4.488620 20 C 7.391057 4.105140 2.351971 4.136253 4.658703 21 C 5.970970 3.764653 6.074100 4.212969 1.341372 22 C 1.717605 5.978152 10.132131 5.149390 5.873156 23 C 7.476089 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597609 11.121871 5.186148 6.576437 25 C 7.105467 5.327732 6.582113 4.035825 2.089622 26 C 4.709789 8.687754 12.422320 6.556197 7.718369 27 C 4.970125 8.011267 11.059076 4.883561 6.617718 28 C 6.082374 9.956505 13.524232 7.469592 8.721547 29 C 6.287468 9.370224 12.278946 6.048475 7.760978 30 C 6.764312 10.267102 13.463097 7.255033 8.744153 31 C 8.194885 11.660133 14.726881 8.480749 9.978690 32 H 2.772961 2.341069 6.045166 3.301370 4.109909 33 H 3.318809 3.870902 7.431225 2.584765 2.073611 34 H 3.408567 2.281846 6.347068 3.351358 2.059489 35 H 4.370560 4.965085 6.959017 2.509500 5.183329 36 H 4.781765 3.951888 5.468811 3.085943 5.178907 37 H 3.809005 4.631952 7.075529 3.833854 5.939643 38 H 5.231710 4.594308 6.399432 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873602 40 H 6.910536 2.573424 2.606446 5.833407 5.183469 41 H 8.348631 5.187932 2.590097 4.760244 5.460955 42 H 5.864617 3.388122 6.100434 4.883932 2.130337 43 H 2.453821 6.789155 11.090152 6.193772 6.699919 44 H 8.045490 6.330035 7.073704 4.634138 3.130760 45 H 4.441693 8.666974 12.657843 7.060151 7.985131 46 H 4.893056 7.386595 10.135366 3.942143 5.942303 47 H 6.784520 10.817284 14.517731 8.512132 9.637958 48 H 7.108816 9.843585 12.398714 6.192873 8.047556 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933862 2.250279 0.000000 9 N 7.605814 10.630821 12.598829 0.000000 10 C 3.215015 2.983345 4.495776 10.344977 0.000000 11 C 2.490622 4.463424 5.935303 10.035324 1.559847 12 C 3.543475 2.433345 3.607523 10.356046 1.545744 13 C 4.661412 3.415428 4.392566 11.794262 1.534859 14 C 3.023480 5.387406 7.021125 10.088720 2.551157 15 C 1.293053 4.906080 6.489268 8.861456 2.556739 16 C 5.502453 4.282526 4.641578 12.885328 2.569405 17 C 5.495086 3.710604 4.731068 12.199179 2.548880 18 C 1.379797 5.995187 7.735634 6.861011 4.432524 19 C 6.832973 5.202647 5.187297 14.186494 3.859096 20 C 6.827682 4.728609 5.264711 13.556321 3.840253 21 C 6.021351 2.196512 1.319623 12.187677 3.601370 22 C 2.309339 6.495596 7.940846 7.767782 4.814545 23 C 7.381508 5.363386 5.456873 14.468208 4.325069 24 C 2.456619 6.692315 8.566953 5.386746 5.534374 25 C 6.387551 1.319986 1.353158 11.659593 4.129269 26 C 3.740781 7.885822 9.651158 4.826644 6.826379 27 C 2.828667 6.456263 8.513023 4.829998 5.574936 28 C 4.874029 8.728322 10.560937 3.505542 7.917663 29 C 4.211914 7.456911 9.528415 3.508449 6.863795 30 C 5.066706 8.540233 10.508268 2.591494 7.937993 31 C 6.466827 9.667211 11.640367 1.157089 9.257726 32 H 3.324383 4.975822 6.088870 10.928998 2.141264 33 H 2.921901 2.735598 4.161721 9.370473 2.157146 34 H 4.010935 3.305702 3.916772 11.028464 2.189815 35 H 2.789734 5.287383 7.162953 9.298819 2.822641 36 H 4.059119 5.511310 6.980776 11.047455 2.769218 37 H 3.259913 6.392850 7.979880 10.142289 3.499807 38 H 3.770634 1.950292 4.081797 9.653532 1.941777 39 H 5.273533 3.574497 4.984750 11.504364 2.711061 40 H 7.560411 6.030737 5.727826 15.020427 4.719814 41 H 7.576272 5.313153 5.863297 13.978914 4.712511 42 H 6.363935 3.225817 2.147385 12.788580 4.007206 43 H 3.351265 7.356621 8.685064 7.736104 5.834641 44 H 7.100953 2.100451 2.148387 11.829722 4.965671 45 H 4.100868 8.318283 9.928641 5.628261 7.126459 46 H 2.444738 5.689959 7.832326 5.650219 4.780708 47 H 5.840293 9.688337 11.446297 3.484483 8.901479 48 H 4.840819 7.570410 9.703672 3.489457 7.181967 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902240 3.082161 0.000000 15 C 1.507609 2.899900 3.873273 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844194 4.480141 17 C 3.563009 3.644048 1.393744 3.627387 4.918465 18 C 3.675400 4.422631 5.905071 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862193 5.814056 20 C 4.733286 4.804582 2.435015 4.684619 6.165402 21 C 4.900753 2.535537 3.615885 6.121873 5.427473 22 C 3.916007 4.576074 6.192789 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191188 6.517450 24 C 4.939407 5.530798 7.036633 5.330402 3.584172 25 C 5.646417 3.479897 4.221149 6.572848 6.157396 26 C 6.166610 6.682093 8.333412 6.593448 4.727562 27 C 5.211158 5.747898 7.034561 5.380237 4.114444 28 C 7.354623 7.797371 9.430516 7.667561 5.972632 29 C 6.571055 7.010606 8.300527 6.648677 5.498391 30 C 7.532646 7.944722 9.420312 7.695674 6.299093 31 C 8.911415 9.267256 10.721584 9.006368 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802854 1.091021 3.463367 4.141511 2.579865 34 H 2.758331 1.088596 2.834568 4.233022 3.100831 35 H 2.162071 4.168415 3.552921 1.089489 2.739092 36 H 2.173475 4.245184 2.716276 1.091656 3.442572 37 H 2.164986 4.701468 4.021580 1.092157 2.716921 38 H 3.223482 2.416013 2.742488 3.769922 3.755743 39 H 3.750590 3.880419 2.126387 3.626152 4.949019 40 H 5.142541 5.073632 3.421957 5.642331 6.450195 41 H 5.617354 5.715877 3.420722 5.387352 7.026749 42 H 5.086870 2.874596 3.923959 6.397644 5.602762 43 H 4.950645 5.457039 7.195036 5.791824 3.496425 44 H 6.496962 4.463365 5.019267 7.290403 7.000795 45 H 6.353411 6.877753 8.607184 6.892705 4.856999 46 H 4.553377 5.128149 6.179808 4.627221 3.701627 47 H 8.295338 8.709881 10.418296 8.638866 6.870420 48 H 7.031987 7.427481 8.542419 6.982333 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627029 6.821508 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729280 4.310778 6.798880 4.487918 4.987953 22 C 6.646712 7.297453 1.365057 7.992977 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798464 1.474481 9.249586 9.165302 25 C 4.861948 4.345260 7.250926 5.529774 5.066676 26 C 9.112484 9.156479 2.509589 10.475904 10.518599 27 C 8.083730 7.567621 2.480818 9.389355 8.941241 28 C 10.302028 10.145718 3.778048 11.659431 11.522389 29 C 9.400982 8.732636 3.759061 10.690195 10.097028 30 C 10.435956 9.960614 4.269542 11.761415 11.335889 31 C 11.783965 11.180478 5.703928 13.095585 12.546954 32 H 2.732621 3.834486 4.309851 3.952149 4.793979 33 H 4.128557 4.489985 3.600782 5.458343 5.742156 34 H 2.888383 4.132013 4.740906 4.163710 5.122269 35 H 4.573334 3.848952 4.086574 5.597076 5.005698 36 H 3.398187 2.998777 5.344249 4.179506 3.846817 37 H 4.559789 4.625168 4.298078 5.519352 5.571652 38 H 4.022772 2.918538 4.926468 5.081358 4.236783 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660703 4.801589 7.060753 4.346244 5.358899 43 H 7.565814 8.337009 2.207954 8.900177 9.581541 44 H 5.748219 4.895787 7.966438 6.310731 5.522876 45 H 9.241564 9.551484 2.739009 10.604808 10.885631 46 H 7.313451 6.601677 2.664370 8.576636 7.966104 47 H 11.237183 11.178208 4.653450 12.602205 12.552808 48 H 9.734367 8.808973 4.626269 10.970966 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868508 0.000000 23 C 5.043281 8.835301 0.000000 24 C 7.775683 2.538228 9.791867 0.000000 25 C 2.087989 7.680941 5.595086 7.925383 0.000000 26 C 8.844702 3.029944 11.092070 1.398755 9.069878 27 C 7.889268 3.766728 9.742780 1.398227 7.678734 28 C 9.864786 4.410949 12.192864 2.419302 9.875388 29 C 9.015279 4.948616 10.974843 2.418631 8.610432 30 C 9.945699 5.212614 12.144153 2.795255 9.669870 31 C 11.167843 6.623557 13.418103 4.229660 10.739286 32 H 4.940901 4.218814 4.815520 5.690457 6.035506 33 H 3.203854 3.832675 6.120534 4.605635 3.871771 34 H 2.648082 4.578742 5.108107 5.994949 4.136968 35 H 6.393197 4.854218 5.749659 4.886783 6.519106 36 H 6.153573 5.777889 4.341755 6.391554 6.577652 37 H 7.003239 4.628218 5.943319 5.360813 7.591875 38 H 3.702620 5.675475 5.133697 5.598714 3.171077 39 H 4.708095 7.286803 3.369637 7.427931 4.306940 40 H 4.986872 8.486825 2.159289 9.959136 6.266771 41 H 5.781213 9.433179 2.138943 9.846515 5.544525 42 H 1.080659 6.923267 5.139223 8.155137 3.146952 43 H 7.607711 1.079181 9.805857 2.942460 8.489485 44 H 3.132014 8.509068 6.182848 8.500626 1.080530 45 H 9.029460 2.734905 11.337361 2.159061 9.482297 46 H 7.255452 4.024911 8.833432 2.140989 6.933488 47 H 10.735292 5.073701 13.185211 3.402323 10.807142 48 H 9.313781 5.888653 11.124707 3.401640 8.674855 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809179 6.133865 8.073759 7.511003 8.384840 33 H 5.709575 4.866140 6.793963 6.099972 6.965719 34 H 7.037264 6.422667 8.245257 7.725901 8.553202 35 H 6.208882 4.685955 7.148646 5.868587 7.006717 36 H 7.673293 6.362447 8.730103 7.598710 8.701643 37 H 6.500638 5.568157 7.600440 6.816537 7.742314 38 H 6.934362 5.214807 7.774867 6.282934 7.495165 39 H 8.815328 7.018249 9.696780 8.090652 9.378231 40 H 11.126212 10.208080 12.358853 11.536325 12.551058 41 H 11.224211 9.494969 12.156474 10.573946 11.864472 42 H 9.154329 8.433618 10.255853 9.616243 10.469790 43 H 2.921022 4.307784 4.254800 5.307926 5.290334 44 H 9.644631 8.103605 10.338564 8.912571 10.006142 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282758 3.277210 0.000000 34 H 9.915864 2.613036 1.778631 0.000000 35 H 8.253170 3.057151 4.231625 4.726588 0.000000 36 H 9.984717 2.502766 4.713980 4.540447 1.774279 37 H 9.057408 2.480725 4.851981 4.875152 1.772862 38 H 8.660192 4.038193 2.586016 3.467529 3.459955 39 H 10.528900 4.291892 4.529120 4.591823 3.529976 40 H 13.912169 4.480256 6.133128 4.639569 6.470635 41 H 13.013089 5.771304 6.598840 6.124998 5.566009 42 H 11.739093 4.899307 3.588786 2.548362 6.825067 43 H 6.630674 5.153877 4.677175 5.364101 5.908643 44 H 10.977128 6.968149 4.766737 5.188992 7.119653 45 H 4.581281 6.841832 5.931429 7.069501 6.667525 46 H 4.598915 5.560679 4.360232 5.905421 3.838060 47 H 2.670947 8.953423 7.691464 9.091731 8.164384 48 H 2.672875 8.037524 6.577188 8.241470 6.090488 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971643 4.804892 0.000000 39 H 3.128707 4.680005 2.435976 0.000000 40 H 4.990793 6.172177 6.056496 4.945695 0.000000 41 H 4.505567 6.271613 4.790550 2.501493 4.290932 42 H 6.420776 7.176766 4.530109 5.371912 4.624034 43 H 6.813186 5.588180 6.670870 8.347799 9.325440 44 H 7.261054 8.340700 3.696197 4.694893 7.081780 45 H 7.979228 6.701742 7.471935 9.321985 11.165786 46 H 5.535882 4.965233 4.288124 5.996063 9.448523 47 H 9.713302 8.508984 8.810394 10.755605 13.263515 48 H 7.846764 7.236269 6.354743 8.060402 11.875641 41 42 43 44 45 41 H 0.000000 42 H 6.240389 0.000000 43 H 10.477867 7.589918 0.000000 44 H 5.812864 4.161989 9.319755 0.000000 45 H 11.661205 9.215386 2.264155 10.139436 0.000000 46 H 8.474609 7.866831 4.773339 7.333081 4.286455 47 H 13.207975 11.078415 4.708017 11.277655 2.455118 48 H 10.516632 10.006972 6.327844 8.855462 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748969 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992652361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 -0.000000928 -0.000000659 2 9 0.000000127 -0.000000859 -0.000000188 3 9 0.000000031 0.000000221 -0.000000057 4 8 -0.000000003 0.000000437 0.000000219 5 7 -0.000000061 -0.000000454 0.000000883 6 7 0.000000071 -0.000000087 -0.000000465 7 7 -0.000000325 0.000000007 0.000000996 8 7 0.000000067 -0.000000373 0.000001709 9 7 -0.000000061 0.000001056 0.000000016 10 6 0.000000033 -0.000000012 -0.000000023 11 6 0.000000094 -0.000000164 -0.000000551 12 6 0.000000022 -0.000000500 0.000000388 13 6 0.000000007 0.000000052 0.000000011 14 6 0.000000087 0.000000318 -0.000000933 15 6 0.000000084 -0.000000344 -0.000000532 16 6 0.000000000 -0.000000387 -0.000000102 17 6 -0.000000121 0.000000532 0.000000041 18 6 0.000000077 -0.000000283 -0.000000459 19 6 0.000000046 -0.000000329 -0.000000164 20 6 -0.000000086 0.000000576 0.000000093 21 6 -0.000000110 -0.000000552 0.000001262 22 6 0.000000157 -0.000000795 -0.000000583 23 6 -0.000000034 0.000000144 -0.000000081 24 6 0.000000057 -0.000000026 -0.000000358 25 6 -0.000000260 0.000000062 0.000001643 26 6 0.000000124 -0.000000239 -0.000000445 27 6 -0.000000006 0.000000510 -0.000000201 28 6 0.000000050 0.000000059 -0.000000465 29 6 0.000000047 0.000000767 0.000000012 30 6 0.000000013 0.000000548 -0.000000181 31 6 -0.000000343 0.000000733 0.000000090 32 1 0.000000140 -0.000000476 -0.000000670 33 1 0.000000023 -0.000000454 0.000000466 34 1 0.000000046 -0.000000860 0.000000285 35 1 0.000000016 0.000000645 -0.000000772 36 1 0.000000061 0.000000447 -0.000000931 37 1 0.000000131 0.000000215 -0.000001303 38 1 -0.000000154 0.000000491 0.000000559 39 1 -0.000000112 0.000000851 0.000000171 40 1 0.000000108 -0.000000669 -0.000000243 41 1 -0.000000125 0.000000956 0.000000147 42 1 0.000000021 -0.000001045 0.000001108 43 1 0.000000202 -0.000001085 -0.000000640 44 1 -0.000000257 0.000000293 0.000001915 45 1 0.000000133 -0.000000657 -0.000000584 46 1 -0.000000081 0.000000670 -0.000000112 47 1 0.000000035 -0.000000165 -0.000000406 48 1 -0.000000151 0.000001154 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000076 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= -3.32D-11 DEPred=-4.62D-12 R= 7.18D+00 Trust test= 7.18D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.02640522D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90836 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87617 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 -0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00001 0.00001 3.12450 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 -0.00000 -0.00000 3.13124 D5 -2.79977 0.00000 0.00000 -0.00001 -0.00001 -2.79979 D6 -0.71853 -0.00000 0.00000 -0.00002 -0.00002 -0.71854 D7 1.40388 0.00000 0.00000 -0.00002 -0.00002 1.40386 D8 3.11044 0.00000 0.00000 0.00002 0.00002 3.11046 D9 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99012 0.00000 0.00000 0.00003 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.687066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739652 -1.759737 2.566662 2 9 0 -3.543444 -1.055019 1.754646 3 9 0 -7.013414 -1.082250 -1.381400 4 8 0 -0.862332 0.244474 -1.287219 5 7 0 -2.099021 2.037827 0.691480 6 7 0 1.536900 -1.035421 0.247046 7 7 0 -1.809560 2.731358 -0.433532 8 7 0 -3.459813 3.749837 0.708010 9 7 0 8.612169 1.017445 -1.643646 10 6 0 -1.548993 -0.227382 -0.153791 11 6 0 -0.892900 -1.582433 0.254259 12 6 0 -1.400884 0.801079 0.990611 13 6 0 -3.031322 -0.457733 -0.478494 14 6 0 -0.803449 -2.536947 -0.940224 15 6 0 0.470508 -1.411113 0.874461 16 6 0 -3.957857 -0.859286 0.478595 17 6 0 -3.517299 -0.278529 -1.772416 18 6 0 2.641094 -0.992002 1.073309 19 6 0 -5.295858 -1.076203 0.211075 20 6 0 -4.853224 -0.484080 -2.093819 21 6 0 -3.086786 2.660124 1.352044 22 6 0 2.395859 -1.350540 2.367408 23 6 0 -5.720546 -0.879299 -1.091544 24 6 0 3.935179 -0.570503 0.506054 25 6 0 -2.652974 3.745243 -0.378281 26 6 0 5.119431 -0.637628 1.247375 27 6 0 3.985957 -0.089381 -0.805808 28 6 0 6.322547 -0.229848 0.699580 29 6 0 5.185190 0.320029 -1.363224 30 6 0 6.361197 0.252948 -0.611898 31 6 0 7.606797 0.676030 -1.183737 32 1 0 -1.543584 -2.021509 1.015010 33 1 0 -0.341146 1.025294 1.121037 34 1 0 -1.805789 0.414215 1.924116 35 1 0 -0.140024 -2.123285 -1.698996 36 1 0 -1.788610 -2.697632 -1.382210 37 1 0 -0.408848 -3.503382 -0.619132 38 1 0 -1.035546 1.201908 -1.363747 39 1 0 -2.814132 0.022688 -2.538481 40 1 0 -5.978578 -1.386716 0.991357 41 1 0 -5.223757 -0.343244 -3.101748 42 1 0 -3.491537 2.291213 2.283659 43 1 0 3.081593 -1.391242 3.199721 44 1 0 -2.680972 4.504528 -1.146556 45 1 0 5.108590 -1.019350 2.261955 46 1 0 3.068362 -0.041330 -1.378738 47 1 0 7.236030 -0.286053 1.280180 48 1 0 5.216744 0.693661 -2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415983 0.000000 3 F 8.726753 4.677202 0.000000 4 O 4.629861 4.257932 6.293240 0.000000 5 N 5.098614 3.575244 6.179237 2.942917 0.000000 6 N 2.557510 5.299352 8.704131 3.122245 4.781453 7 N 5.972402 4.704373 6.520901 2.794748 1.352932 8 N 7.172552 4.918239 6.351596 4.797438 2.187009 9 N 9.349650 12.790716 15.768206 9.512660 11.010158 10 C 3.871288 2.881831 5.665485 1.406702 2.479553 11 C 2.836172 3.091070 6.355018 2.390539 3.840855 12 C 3.691017 2.935883 6.377606 2.405901 1.451351 13 C 5.018808 2.367685 4.130656 2.419018 2.909612 14 C 3.909407 4.118981 6.393312 2.803600 5.026879 15 C 1.748576 4.124723 7.823436 3.031550 4.304782 16 C 5.218949 1.355860 3.584093 3.730772 3.448747 17 C 6.256453 3.611618 3.608557 2.749144 3.667123 18 C 2.536731 6.222275 9.962091 4.401700 5.638647 19 C 6.514859 2.335384 2.342224 4.862635 4.488623 20 C 7.391052 4.105140 2.351971 4.136256 4.658706 21 C 5.970937 3.764692 6.074166 4.212988 1.341372 22 C 1.717605 5.978138 10.132125 5.149386 5.873135 23 C 7.476081 3.587680 1.340416 4.990330 4.980385 24 C 3.983940 7.597601 11.121873 5.186148 6.576423 25 C 7.105449 5.327741 6.582125 4.035834 2.089622 26 C 4.709789 8.687747 12.422322 6.556201 7.718363 27 C 4.970124 8.011258 11.059080 4.883556 6.617691 28 C 6.082373 9.956497 13.524234 7.469594 8.721537 29 C 6.287467 9.370214 12.278951 6.048472 7.760951 30 C 6.764311 10.267094 13.463101 7.255033 8.744133 31 C 8.194884 11.660124 14.726886 8.480749 9.978668 32 H 2.772961 2.341070 6.045166 3.301370 4.109914 33 H 3.318788 3.870900 7.431224 2.584766 2.073612 34 H 3.408549 2.281844 6.347063 3.351357 2.059488 35 H 4.370564 4.965089 6.959031 2.509497 5.183329 36 H 4.781772 3.951896 5.468824 3.085936 5.178910 37 H 3.809020 4.631955 7.075538 3.833851 5.939645 38 H 5.231709 4.594306 6.399422 0.975981 2.460426 39 H 6.470618 4.486010 4.493740 2.329026 3.873604 40 H 6.910524 2.573424 2.606447 5.833409 5.183472 41 H 8.348627 5.187932 2.590097 4.760247 5.460957 42 H 5.864576 3.388188 6.100535 4.883956 2.130338 43 H 2.453821 6.789138 11.090145 6.193766 6.699891 44 H 8.045476 6.330039 7.073704 4.634145 3.130760 45 H 4.441693 8.666967 12.657842 7.060156 7.985135 46 H 4.893056 7.386585 10.135370 3.942134 5.942267 47 H 6.784519 10.817277 14.517733 8.512136 9.637954 48 H 7.108815 9.843575 12.398721 6.192868 8.047521 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933853 2.250278 0.000000 9 N 7.605814 10.630819 12.598770 0.000000 10 C 3.215016 2.983336 4.495799 10.344974 0.000000 11 C 2.490622 4.463419 5.935321 10.035325 1.559848 12 C 3.543472 2.433347 3.607524 10.356030 1.545744 13 C 4.661414 3.415410 4.392612 11.794262 1.534859 14 C 3.023478 5.387396 7.021153 10.088725 2.551157 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502453 4.282509 4.641626 12.885324 2.569405 17 C 5.495092 3.710579 4.731125 12.199185 2.548880 18 C 1.379797 5.995190 7.735603 6.861010 4.432521 19 C 6.832974 5.202626 5.187357 14.186493 3.859096 20 C 6.827687 4.728582 5.264778 13.556329 3.840253 21 C 6.021340 2.196511 1.319623 12.187621 3.601394 22 C 2.309339 6.495591 7.940803 7.767780 4.814539 23 C 7.381511 5.363360 5.456941 14.468212 4.325069 24 C 2.456619 6.692319 8.566915 5.386746 5.534372 25 C 6.387552 1.319986 1.353158 11.659566 4.129276 26 C 3.740779 7.885838 9.651124 4.826643 6.826379 27 C 2.828670 6.456251 8.512974 4.829998 5.574930 28 C 4.874028 8.728336 10.560896 3.505542 7.917663 29 C 4.211916 7.456900 9.528361 3.508449 6.863790 30 C 5.066707 8.540234 10.508217 2.591493 7.937990 31 C 6.466827 9.667210 11.640311 1.157089 9.257723 32 H 3.324382 4.975818 6.088894 10.928999 2.141265 33 H 2.921894 2.735613 4.161708 9.370453 2.157146 34 H 4.010932 3.305702 3.916770 11.028448 2.189814 35 H 2.789731 5.287373 7.162978 9.298824 2.822641 36 H 4.059117 5.511294 6.980816 11.047459 2.769217 37 H 3.259912 6.392842 7.979905 10.142300 3.499807 38 H 3.770646 1.950286 4.081812 9.653536 1.941775 39 H 5.273540 3.574474 4.984801 11.504374 2.711062 40 H 7.560411 6.030717 5.727882 15.020423 4.719813 41 H 7.576279 5.313125 5.863366 13.978926 4.712511 42 H 6.363918 3.225817 2.147385 12.788506 4.007238 43 H 3.351265 7.356611 8.685005 7.736101 5.834633 44 H 7.100958 2.100451 2.148386 11.829703 4.965676 45 H 4.100864 8.318309 9.928616 5.628261 7.126461 46 H 2.444743 5.689933 7.832275 5.650219 4.780699 47 H 5.840291 9.688357 11.446259 3.484484 8.901480 48 H 4.840822 7.570389 9.703612 3.489456 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902239 3.082165 0.000000 15 C 1.507609 2.899895 3.873272 2.486675 0.000000 16 C 3.157092 3.091453 1.391306 3.844201 4.480139 17 C 3.563011 3.644048 1.393744 3.627393 4.918467 18 C 3.675400 4.422619 5.905069 4.278556 2.219603 19 C 4.432175 4.393483 2.446658 4.862201 5.814055 20 C 4.733288 4.804581 2.435015 4.684626 6.165404 21 C 4.900771 2.535537 3.615933 6.121900 5.427467 22 C 3.916007 4.576056 6.192783 4.752216 2.437116 23 C 5.060805 5.081193 2.790246 5.191197 6.517450 24 C 4.939408 5.530786 7.036632 5.330405 3.584172 25 C 5.646423 3.479899 4.221160 6.572856 6.157395 26 C 6.166609 6.682089 8.333413 6.593444 4.727561 27 C 5.211160 5.747877 7.034559 5.380247 4.114445 28 C 7.354622 7.797364 9.430517 7.667560 5.972631 29 C 6.571057 7.010586 8.300526 6.648687 5.498392 30 C 7.532647 7.944707 9.420312 7.695678 6.299093 31 C 8.911415 9.267240 10.721584 9.006373 7.714853 32 H 1.093124 2.826299 2.624751 2.153233 2.109242 33 H 2.802851 1.091021 3.463367 4.141507 2.579857 34 H 2.758331 1.088596 2.834565 4.233023 3.100827 35 H 2.162070 4.168412 3.552928 1.089488 2.739091 36 H 2.173475 4.245184 2.716281 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716924 38 H 3.223483 2.416017 2.742481 3.769917 3.755749 39 H 3.750592 3.880419 2.126387 3.626155 4.949022 40 H 5.142542 5.073631 3.421957 5.642339 6.450192 41 H 5.617356 5.715876 3.420722 5.387359 7.026752 42 H 5.086896 2.874596 3.924027 6.397684 5.602754 43 H 4.950646 5.457017 7.195028 5.791833 3.496425 44 H 6.496967 4.463367 5.019271 7.290407 7.000797 45 H 6.353407 6.877756 8.607185 6.892695 4.856996 46 H 4.553380 5.128121 6.179804 4.627237 3.701629 47 H 8.295337 8.709878 10.418297 8.638862 6.870418 48 H 7.031990 7.427456 8.542418 6.982347 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821510 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729333 4.310832 6.798847 4.487978 4.988015 22 C 6.646702 7.297451 1.365057 7.992969 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798468 1.474481 9.249583 9.165306 25 C 4.861959 4.345274 7.250914 5.529785 5.066690 26 C 9.112481 9.156484 2.509589 10.475902 10.518603 27 C 8.083726 7.567625 2.480818 9.389353 8.941246 28 C 10.302025 10.145723 3.778048 11.659429 11.522394 29 C 9.400978 8.732641 3.759061 10.690194 10.097035 30 C 10.435953 9.960619 4.269542 11.761414 11.335896 31 C 11.783962 11.180484 5.703928 13.095584 12.546961 32 H 2.732621 3.834485 4.309850 3.952149 4.793978 33 H 4.128555 4.489985 3.600766 5.458342 5.742156 34 H 2.888379 4.132010 4.740895 4.163705 5.122265 35 H 4.573341 3.848962 4.086574 5.597087 5.005711 36 H 3.398197 2.998781 5.344251 4.179519 3.846824 37 H 4.559794 4.625172 4.298084 5.519358 5.571658 38 H 4.022766 2.918527 4.926475 5.081350 4.236772 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927926 3.393704 1.083075 42 H 3.660786 4.801664 7.060709 4.346340 5.358988 43 H 7.565802 8.337005 2.207954 8.900165 9.581536 44 H 5.748222 4.895792 7.966432 6.310733 5.522880 45 H 9.241561 9.551488 2.739008 10.604804 10.885633 46 H 7.313446 6.601680 2.664370 8.576634 7.966110 47 H 11.237181 11.178214 4.653450 12.602204 12.552814 48 H 9.734363 8.808978 4.626269 10.970965 10.142651 21 22 23 24 25 21 C 0.000000 22 C 6.868463 0.000000 23 C 5.043345 8.835295 0.000000 24 C 7.775644 2.538228 9.791868 0.000000 25 C 2.087990 7.680920 5.595099 7.925369 0.000000 26 C 8.844666 3.029944 11.092071 1.398755 9.069873 27 C 7.889220 3.766726 9.742782 1.398227 7.678706 28 C 9.864744 4.410949 12.192866 2.419302 9.875379 29 C 9.015226 4.948614 10.974847 2.418631 8.610402 30 C 9.945649 5.212613 12.144156 2.795255 9.669849 31 C 11.167789 6.623555 13.418107 4.229659 10.739261 32 H 4.940926 4.218814 4.815519 5.690456 6.035515 33 H 3.203837 3.832652 6.120533 4.605619 3.871773 34 H 2.648079 4.578724 5.108102 5.994938 4.136967 35 H 6.393220 4.854223 5.749672 4.886784 6.519113 36 H 6.153613 5.777895 4.341766 6.391555 6.577662 37 H 7.003263 4.628232 5.943326 5.360820 7.591883 38 H 3.702634 5.675477 5.133687 5.598723 3.171084 39 H 4.708141 7.286803 3.369636 7.427938 4.306954 40 H 4.986929 8.486814 2.159289 9.959131 6.266781 41 H 5.781274 9.433178 2.138943 9.846521 5.544540 42 H 1.080659 6.923208 5.139321 8.155084 3.146953 43 H 7.607652 1.079181 9.805849 2.942459 8.489454 44 H 3.132015 8.509053 6.182850 8.500619 1.080530 45 H 9.029432 2.734906 11.337360 2.159061 9.482303 46 H 7.255403 4.024910 8.833435 2.140990 6.933451 47 H 10.735252 5.073701 13.185213 3.402322 10.807138 48 H 9.313724 5.888651 11.124712 3.401640 8.674815 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383419 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709569 4.866113 6.793954 6.099946 6.965700 34 H 7.037260 6.422648 8.245249 7.725882 8.553188 35 H 6.208876 4.685965 7.148642 5.868596 7.006720 36 H 7.673289 6.362455 8.730101 7.598718 8.701646 37 H 6.500635 5.568174 7.600440 6.816553 7.742323 38 H 6.934377 5.214807 7.774880 6.282934 7.495172 39 H 8.815335 7.018256 9.696788 8.090660 9.378240 40 H 11.126207 10.208077 12.358848 11.536322 12.551054 41 H 11.224218 9.494978 12.156483 10.573957 11.864482 42 H 9.154276 8.433560 10.255793 9.616179 10.469724 43 H 2.921023 4.307781 4.254800 5.307922 5.290331 44 H 9.644634 8.103583 10.338563 8.912546 10.006129 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282739 3.277210 0.000000 34 H 9.915849 2.613040 1.778631 0.000000 35 H 8.253174 3.057151 4.231618 4.726587 0.000000 36 H 9.984721 2.502767 4.713976 4.540449 1.774279 37 H 9.057418 2.480724 4.851977 4.875154 1.772862 38 H 8.660198 4.038194 2.586027 3.467531 3.459951 39 H 10.528909 4.291892 4.529122 4.591820 3.529984 40 H 13.912166 4.480256 6.133126 4.639564 6.470645 41 H 13.013100 5.771304 6.598841 6.124994 5.566022 42 H 11.739023 4.899343 3.588760 2.548360 6.825099 43 H 6.630670 5.153878 4.677148 5.364079 5.908649 44 H 10.977111 6.968155 4.766743 5.188991 7.119658 45 H 4.581282 6.841827 5.931432 7.069503 6.667514 46 H 4.598915 5.560682 4.360196 5.905397 3.838078 47 H 2.670947 8.953420 7.691460 9.091727 8.164378 48 H 2.672875 8.037527 6.577157 8.241447 6.090503 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971632 4.804889 0.000000 39 H 3.128705 4.680007 2.435965 0.000000 40 H 4.990807 6.172183 6.056489 4.945695 0.000000 41 H 4.505573 6.271619 4.790538 2.501493 4.290932 42 H 6.420835 7.176803 4.530126 5.371975 4.624130 43 H 6.813194 5.588197 6.670869 8.347797 9.325426 44 H 7.261057 8.340705 3.696201 4.694899 7.081781 45 H 7.979218 6.701730 7.471954 9.321992 11.165781 46 H 5.535895 4.965259 4.288114 5.996068 9.448520 47 H 9.713298 8.508980 8.810410 10.755614 13.263511 48 H 7.846776 7.236292 6.354737 8.060410 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240478 0.000000 43 H 10.477864 7.589840 0.000000 44 H 5.812867 4.161989 9.319731 0.000000 45 H 11.661209 9.215339 2.264161 10.139450 0.000000 46 H 8.474618 7.866777 4.773335 7.333047 4.286455 47 H 13.207984 11.078355 4.708017 11.277661 2.455119 48 H 10.516644 10.006906 6.327839 8.855427 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748961 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990032978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2277 79. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000001073 -0.000000617 2 9 0.000000132 -0.000000870 -0.000000257 3 9 0.000000059 0.000000199 -0.000000049 4 8 -0.000000198 0.000000485 0.000000108 5 7 0.000000196 -0.000000354 0.000000999 6 7 0.000000090 0.000000057 -0.000000538 7 7 -0.000000139 -0.000000071 0.000001071 8 7 -0.000000652 -0.000000652 0.000001445 9 7 -0.000000003 0.000001063 0.000000011 10 6 -0.000000016 0.000000057 -0.000000053 11 6 0.000000067 -0.000000221 -0.000000478 12 6 -0.000000129 -0.000000435 0.000000517 13 6 0.000000116 0.000000050 0.000000052 14 6 0.000000071 0.000000358 -0.000000834 15 6 0.000000093 -0.000000249 -0.000000523 16 6 -0.000000022 -0.000000399 -0.000000118 17 6 -0.000000066 0.000000471 0.000000053 18 6 0.000000097 -0.000000352 -0.000000536 19 6 0.000000207 -0.000000340 -0.000000054 20 6 -0.000000019 0.000000597 0.000000069 21 6 -0.000000109 -0.000000522 0.000001259 22 6 0.000000123 -0.000000784 -0.000000595 23 6 -0.000000166 0.000000161 -0.000000133 24 6 -0.000000017 0.000000002 -0.000000368 25 6 0.000000138 0.000000210 0.000001874 26 6 0.000000023 -0.000000298 -0.000000326 27 6 -0.000000037 0.000000435 -0.000000154 28 6 0.000000179 0.000000004 -0.000000235 29 6 -0.000000182 0.000000806 -0.000000206 30 6 -0.000000025 0.000000528 -0.000000133 31 6 -0.000000185 0.000000772 -0.000000026 32 1 0.000000068 -0.000000431 -0.000000721 33 1 -0.000000020 -0.000000470 0.000000399 34 1 0.000000147 -0.000000768 0.000000273 35 1 0.000000029 0.000000641 -0.000000810 36 1 0.000000062 0.000000460 -0.000000919 37 1 0.000000124 0.000000239 -0.000001291 38 1 -0.000000131 0.000000420 0.000000561 39 1 -0.000000130 0.000000860 0.000000161 40 1 0.000000070 -0.000000666 -0.000000244 41 1 -0.000000125 0.000000959 0.000000128 42 1 0.000000051 -0.000001097 0.000001045 43 1 0.000000182 -0.000001139 -0.000000622 44 1 -0.000000257 0.000000284 0.000001880 45 1 0.000000162 -0.000000595 -0.000000647 46 1 -0.000000043 0.000000683 -0.000000097 47 1 0.000000066 -0.000000172 -0.000000403 48 1 -0.000000145 0.000001155 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000069 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.64D-11 DEPred=-3.69D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-7.84535492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738058D-03 Quartic linear search produced a step of -0.73054. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 -0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.823472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759763 2.566656 2 9 0 -3.543444 -1.055009 1.754650 3 9 0 -7.013411 -1.082243 -1.381399 4 8 0 -0.862331 0.244480 -1.287216 5 7 0 -2.099018 2.037830 0.691487 6 7 0 1.536899 -1.035413 0.247047 7 7 0 -1.809541 2.731374 -0.433512 8 7 0 -3.459848 3.749810 0.707990 9 7 0 8.612170 1.017441 -1.643652 10 6 0 -1.548991 -0.227377 -0.153787 11 6 0 -0.892900 -1.582428 0.254260 12 6 0 -1.400879 0.801083 0.990616 13 6 0 -3.031320 -0.457725 -0.478490 14 6 0 -0.803452 -2.536943 -0.940222 15 6 0 0.470510 -1.411113 0.874461 16 6 0 -3.957856 -0.859278 0.478599 17 6 0 -3.517296 -0.278521 -1.772413 18 6 0 2.641097 -0.992007 1.073307 19 6 0 -5.295857 -1.076195 0.211077 20 6 0 -4.853222 -0.484072 -2.093816 21 6 0 -3.086815 2.660100 1.352027 22 6 0 2.395866 -1.350564 2.367401 23 6 0 -5.720543 -0.879291 -1.091542 24 6 0 3.935181 -0.570504 0.506053 25 6 0 -2.652977 3.745242 -0.378276 26 6 0 5.119430 -0.637606 1.247382 27 6 0 3.985961 -0.089402 -0.805816 28 6 0 6.322545 -0.229826 0.699586 29 6 0 5.185194 0.320008 -1.363233 30 6 0 6.361198 0.252947 -0.611901 31 6 0 7.606797 0.676028 -1.183741 32 1 0 -1.543584 -2.021503 1.015012 33 1 0 -0.341141 1.025299 1.121037 34 1 0 -1.805778 0.414218 1.924122 35 1 0 -0.140028 -2.123282 -1.698996 36 1 0 -1.788614 -2.697627 -1.382205 37 1 0 -0.408851 -3.503378 -0.619130 38 1 0 -1.035535 1.201917 -1.363737 39 1 0 -2.814128 0.022695 -2.538477 40 1 0 -5.978577 -1.386707 0.991359 41 1 0 -5.223753 -0.343236 -3.101746 42 1 0 -3.491584 2.291174 2.283628 43 1 0 3.081603 -1.391283 3.199712 44 1 0 -2.680968 4.504532 -1.146547 45 1 0 5.108587 -1.019308 2.261969 46 1 0 3.068369 -0.041366 -1.378751 47 1 0 7.236026 -0.286014 1.280191 48 1 0 5.216750 0.693624 -2.380245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098633 3.575239 6.179237 2.942917 0.000000 6 N 2.557510 5.299352 8.704128 3.122242 4.781447 7 N 5.972415 4.704377 6.520923 2.794755 1.352932 8 N 7.172580 4.918208 6.351543 4.797424 2.187009 9 N 9.349651 12.790717 15.768203 9.512659 11.010159 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836171 3.091072 6.355016 2.390540 3.840854 12 C 3.691035 2.935883 6.377609 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118982 6.393308 2.803602 5.026878 15 C 1.748576 4.124726 7.823435 3.031552 4.304783 16 C 5.218956 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611618 3.608557 2.749142 3.667124 18 C 2.536731 6.222277 9.962091 4.401702 5.638650 19 C 6.514865 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970965 3.764658 6.074118 4.212974 1.341372 22 C 1.717605 5.978145 10.132127 5.149393 5.873149 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597602 11.121871 5.186148 6.576423 25 C 7.105469 5.327730 6.582116 4.035829 2.089622 26 C 4.709789 8.687746 12.422320 6.556198 7.718352 27 C 4.970125 8.011262 11.059079 4.883561 6.617703 28 C 6.082373 9.956496 13.524232 7.469592 8.721528 29 C 6.287468 9.370217 12.278950 6.048474 7.760961 30 C 6.764312 10.267094 13.463099 7.255032 8.744133 31 C 8.194885 11.660124 14.726883 8.480748 9.978669 32 H 2.772960 2.341071 6.045164 3.301370 4.109910 33 H 3.318812 3.870903 7.431225 2.584763 2.073611 34 H 3.408563 2.281847 6.347071 3.351357 2.059489 35 H 4.370558 4.965090 6.959025 2.509499 5.183329 36 H 4.781763 3.951896 5.468818 3.085939 5.178909 37 H 3.809003 4.631956 7.075533 3.833853 5.939644 38 H 5.231716 4.594307 6.399430 0.975981 2.460425 39 H 6.470622 4.486010 4.493740 2.329024 3.873605 40 H 6.910530 2.573424 2.606446 5.833408 5.183470 41 H 8.348629 5.187932 2.590097 4.760245 5.460958 42 H 5.864607 3.388133 6.100461 4.883938 2.130337 43 H 2.453820 6.789147 11.090148 6.193775 6.699913 44 H 8.045493 6.330032 7.073703 4.634142 3.130760 45 H 4.441693 8.666964 12.657840 7.060151 7.985115 46 H 4.893057 7.386592 10.135370 3.942143 5.942291 47 H 6.784519 10.817274 14.517730 8.512132 9.637938 48 H 7.108816 9.843579 12.398719 6.192872 8.047539 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933853 2.250279 0.000000 9 N 7.605814 10.630807 12.598796 0.000000 10 C 3.215013 2.983343 4.495781 10.344972 0.000000 11 C 2.490623 4.463424 5.935307 10.035325 1.559848 12 C 3.543466 2.433346 3.607523 10.356028 1.545744 13 C 4.661411 3.415424 4.392576 11.794260 1.534859 14 C 3.023482 5.387405 7.021133 10.088726 2.551157 15 C 1.293053 4.906081 6.489265 8.861456 2.556739 16 C 5.502451 4.282521 4.641587 12.885324 2.569405 17 C 5.495088 3.710600 4.731083 12.199182 2.548880 18 C 1.379797 5.995185 7.735620 6.861010 4.432522 19 C 6.832972 5.202641 5.187309 14.186491 3.859096 20 C 6.827684 4.728604 5.264729 13.556325 3.840253 21 C 6.021340 2.196512 1.319623 12.187644 3.601375 22 C 2.309339 6.495597 7.940835 7.767781 4.814545 23 C 7.381509 5.363380 5.456889 14.468210 4.325069 24 C 2.456619 6.692309 8.566933 5.386746 5.534371 25 C 6.387546 1.319986 1.353158 11.659571 4.129271 26 C 3.740781 7.885814 9.651133 4.826643 6.826375 27 C 2.828668 6.456255 8.513004 4.829998 5.574933 28 C 4.874030 8.728312 10.560909 3.505542 7.917659 29 C 4.211914 7.456901 9.528392 3.508449 6.863791 30 C 5.066707 8.540221 10.508240 2.591493 7.937988 31 C 6.466827 9.667198 11.640336 1.157089 9.257721 32 H 3.324383 4.975822 6.088875 10.928999 2.141264 33 H 2.921888 2.735601 4.161719 9.370450 2.157145 34 H 4.010923 3.305702 3.916772 11.028442 2.189816 35 H 2.789737 5.287382 7.162960 9.298827 2.822641 36 H 4.059121 5.511307 6.980787 11.047461 2.769218 37 H 3.259917 6.392849 7.979886 10.142301 3.499807 38 H 3.770635 1.950293 4.081802 9.653527 1.941776 39 H 5.273536 3.574495 4.984766 11.504370 2.711061 40 H 7.560410 6.030731 5.727836 15.020423 4.719814 41 H 7.576275 5.313148 5.863316 13.978922 4.712511 42 H 6.363921 3.225817 2.147385 12.788541 4.007213 43 H 3.351265 7.356623 8.685050 7.736103 5.834640 44 H 7.100951 2.100451 2.148387 11.829703 4.965673 45 H 4.100868 8.318276 9.928616 5.628260 7.126456 46 H 2.444739 5.689953 7.832313 5.650219 4.780706 47 H 5.840293 9.688327 11.446266 3.484483 8.901474 48 H 4.840819 7.570399 9.703650 3.489456 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157092 3.091455 1.391306 3.844200 4.480140 17 C 3.563009 3.644049 1.393744 3.627390 4.918466 18 C 3.675400 4.422621 5.905069 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814055 20 C 4.733286 4.804583 2.435015 4.684623 6.165403 21 C 4.900756 2.535537 3.615897 6.121880 5.427468 22 C 3.916006 4.576068 6.192787 4.752210 2.437116 23 C 5.060803 5.081195 2.790246 5.191194 6.517449 24 C 4.939408 5.530785 7.036631 5.330407 3.584173 25 C 5.646419 3.479898 4.221151 6.572851 6.157395 26 C 6.166611 6.682079 8.333410 6.593453 4.727562 27 C 5.211159 5.747885 7.034561 5.380242 4.114444 28 C 7.354624 7.797355 9.430514 7.667568 5.972632 29 C 6.571055 7.010591 8.300526 6.648683 5.498391 30 C 7.532647 7.944705 9.420310 7.695680 6.299093 31 C 8.911415 9.267238 10.721582 9.006374 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758330 1.088596 2.834569 4.233022 3.100824 35 H 2.162071 4.168413 3.552926 1.089489 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442573 37 H 2.164986 4.701467 4.021583 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769920 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949021 40 H 5.142542 5.073633 3.421957 5.642337 6.450193 41 H 5.617354 5.715878 3.420722 5.387355 7.026750 42 H 5.086874 2.874596 3.923975 6.397653 5.602756 43 H 4.950645 5.457033 7.195034 5.791825 3.496425 44 H 6.496964 4.463365 5.019267 7.290405 7.000796 45 H 6.353411 6.877739 8.607181 6.892710 4.857000 46 H 4.553378 5.128137 6.179808 4.627225 3.701627 47 H 8.295339 8.709865 10.418293 8.638872 6.870420 48 H 7.031987 7.427466 8.542419 6.982339 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729291 4.310793 6.798864 4.487932 4.987971 22 C 6.646707 7.297453 1.365057 7.992973 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798466 1.474481 9.249583 9.165305 25 C 4.861949 4.345265 7.250919 5.529774 5.066681 26 C 9.112479 9.156481 2.509589 10.475900 10.518600 27 C 8.083728 7.567625 2.480818 9.389354 8.941245 28 C 10.302023 10.145719 3.778048 11.659427 11.522391 29 C 9.400979 8.732640 3.759062 10.690194 10.097033 30 C 10.435952 9.960617 4.269542 11.761413 11.335893 31 C 11.783961 11.180481 5.703928 13.095583 12.546958 32 H 2.732621 3.834484 4.309851 3.952148 4.793976 33 H 4.128557 4.489984 3.600770 5.458343 5.742156 34 H 2.888385 4.132015 4.740891 4.163712 5.122271 35 H 4.573339 3.848957 4.086576 5.597083 5.005705 36 H 3.398195 2.998779 5.344251 4.179514 3.846821 37 H 4.559793 4.625170 4.298082 5.519356 5.571655 38 H 4.022770 2.918535 4.926470 5.081355 4.236780 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832449 2.164096 8.927924 3.393704 1.083075 42 H 3.660722 4.801610 7.060731 4.346267 5.358924 43 H 7.565808 8.337009 2.207954 8.900171 9.581540 44 H 5.748217 4.895789 7.966434 6.310729 5.522878 45 H 9.241558 9.551484 2.739009 10.604802 10.885631 46 H 7.313451 6.601681 2.664370 8.576637 7.966110 47 H 11.237178 11.178210 4.653450 12.602201 12.552810 48 H 9.734366 8.808977 4.626269 10.970966 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868494 0.000000 23 C 5.043297 8.835298 0.000000 24 C 7.775661 2.538228 9.791867 0.000000 25 C 2.087989 7.680937 5.595089 7.925372 0.000000 26 C 8.844675 3.029943 11.092069 1.398755 9.069863 27 C 7.889247 3.766728 9.742782 1.398227 7.678723 28 C 9.864756 4.410949 12.192863 2.419302 9.875371 29 C 9.015254 4.948616 10.974846 2.418631 8.610417 30 C 9.945670 5.212614 12.144154 2.795255 9.669852 31 C 11.167812 6.623556 13.418105 4.229659 10.739265 32 H 4.940906 4.218813 4.815517 5.690457 6.035508 33 H 3.203851 3.832670 6.120534 4.605618 3.871771 34 H 2.648081 4.578730 5.108109 5.994932 4.136968 35 H 6.393203 4.854219 5.749666 4.886787 6.519109 36 H 6.153584 5.777890 4.341762 6.391557 6.577656 37 H 7.003244 4.628220 5.943323 5.360821 7.591878 38 H 3.702624 5.675479 5.133695 5.598715 3.171081 39 H 4.708109 7.286805 3.369636 7.427935 4.306946 40 H 4.986884 8.486819 2.159289 9.959132 6.266771 41 H 5.781231 9.433180 2.138943 9.846519 5.544532 42 H 1.080659 6.923247 5.139249 8.155109 3.146952 43 H 7.607695 1.079181 9.805853 2.942460 8.489481 44 H 3.132014 8.509068 6.182847 8.500618 1.080530 45 H 9.029432 2.734904 11.337358 2.159061 9.482283 46 H 7.255437 4.024912 8.833436 2.140989 6.933480 47 H 10.735259 5.073701 13.185210 3.402323 10.807123 48 H 9.313758 5.888653 11.124711 3.401640 8.674840 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511004 8.384840 33 H 5.709558 4.866121 6.793944 6.099952 6.965698 34 H 7.037245 6.422651 8.245236 7.725883 8.553182 35 H 6.208887 4.685961 7.148652 5.868594 7.006724 36 H 7.673297 6.362451 8.730109 7.598716 8.701649 37 H 6.500647 5.568165 7.600450 6.816546 7.742325 38 H 6.934362 5.214806 7.774865 6.282932 7.495162 39 H 8.815332 7.018255 9.696784 8.090658 9.378236 40 H 11.126206 10.208078 12.358847 11.536324 12.551054 41 H 11.224215 9.494976 12.156479 10.573953 11.864478 42 H 9.154295 8.433593 10.255816 9.616214 10.469755 43 H 2.921021 4.307785 4.254799 5.307926 5.290333 44 H 9.644620 8.103597 10.338550 8.912558 10.006127 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282736 3.277212 0.000000 34 H 9.915843 2.613038 1.778631 0.000000 35 H 8.253177 3.057151 4.231619 4.726586 0.000000 36 H 9.984723 2.502766 4.713978 4.540449 1.774279 37 H 9.057419 2.480725 4.851978 4.875152 1.772862 38 H 8.660189 4.038193 2.586016 3.467530 3.459954 39 H 10.528905 4.291890 4.529120 4.591825 3.529980 40 H 13.912165 4.480256 6.133129 4.639572 6.470642 41 H 13.013096 5.771302 6.598840 6.125001 5.566016 42 H 11.739055 4.899314 3.588781 2.548362 6.825075 43 H 6.630673 5.153876 4.677171 5.364089 5.908643 44 H 10.977110 6.968151 4.766738 5.188992 7.119656 45 H 4.581281 6.841832 5.931414 7.069482 6.667530 46 H 4.598915 5.560679 4.360215 5.905408 3.838065 47 H 2.670947 8.953423 7.691445 9.091710 8.164391 48 H 2.672875 8.037524 6.577168 8.241453 6.090495 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128705 4.680005 2.435974 0.000000 40 H 4.990803 6.172182 6.056494 4.945695 0.000000 41 H 4.505569 6.271616 4.790547 2.501493 4.290932 42 H 6.420792 7.176774 4.530113 5.371930 4.624056 43 H 6.813187 5.588181 6.670875 8.347801 9.325433 44 H 7.261056 8.340702 3.696199 4.694897 7.081777 45 H 7.979232 6.701750 7.471935 9.321988 11.165779 46 H 5.535885 4.965240 4.288124 5.996069 9.448523 47 H 9.713308 8.508994 8.810392 10.755609 13.263509 48 H 7.846770 7.236279 6.354740 8.060408 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240415 0.000000 43 H 10.477867 7.589893 0.000000 44 H 5.812867 4.161989 9.319754 0.000000 45 H 11.661207 9.215351 2.264154 10.139425 0.000000 46 H 8.474617 7.866813 4.773339 7.333075 4.286455 47 H 13.207980 11.078375 4.708016 11.277639 2.455118 48 H 10.516641 10.006945 6.327844 8.855449 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993761500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000000952 -0.000000585 2 9 0.000000165 -0.000000873 -0.000000188 3 9 0.000000025 0.000000216 -0.000000062 4 8 -0.000000095 0.000000446 0.000000169 5 7 -0.000000149 -0.000000521 0.000000942 6 7 0.000000070 -0.000000052 -0.000000249 7 7 -0.000000126 0.000000100 0.000000900 8 7 0.000000118 -0.000000676 0.000001620 9 7 -0.000000163 0.000001045 0.000000085 10 6 0.000000031 -0.000000025 0.000000046 11 6 0.000000097 -0.000000093 -0.000000577 12 6 0.000000159 -0.000000522 0.000000421 13 6 0.000000123 0.000000064 0.000000028 14 6 0.000000052 0.000000349 -0.000000891 15 6 0.000000296 -0.000000321 -0.000000684 16 6 0.000000081 -0.000000390 -0.000000030 17 6 -0.000000127 0.000000522 -0.000000052 18 6 0.000000047 -0.000000309 -0.000000638 19 6 -0.000000114 -0.000000328 -0.000000287 20 6 -0.000000093 0.000000564 0.000000083 21 6 -0.000000286 -0.000000261 0.000001232 22 6 0.000000175 -0.000000769 -0.000000644 23 6 -0.000000003 0.000000141 0.000000015 24 6 0.000000030 -0.000000043 -0.000000310 25 6 -0.000000307 0.000000050 0.000001785 26 6 0.000000081 -0.000000279 -0.000000542 27 6 -0.000000060 0.000000548 -0.000000101 28 6 -0.000000002 0.000000060 -0.000000470 29 6 -0.000000015 0.000000767 -0.000000007 30 6 -0.000000041 0.000000510 -0.000000062 31 6 -0.000000046 0.000000785 -0.000000094 32 1 0.000000059 -0.000000506 -0.000000636 33 1 0.000000029 -0.000000441 0.000000491 34 1 -0.000000005 -0.000000847 0.000000283 35 1 0.000000038 0.000000665 -0.000000779 36 1 0.000000020 0.000000445 -0.000000950 37 1 0.000000141 0.000000194 -0.000001306 38 1 -0.000000147 0.000000523 0.000000534 39 1 -0.000000099 0.000000857 0.000000172 40 1 0.000000132 -0.000000657 -0.000000230 41 1 -0.000000107 0.000000957 0.000000160 42 1 -0.000000006 -0.000001102 0.000001093 43 1 0.000000230 -0.000001093 -0.000000601 44 1 -0.000000256 0.000000286 0.000001916 45 1 0.000000142 -0.000000699 -0.000000563 46 1 -0.000000091 0.000000674 -0.000000117 47 1 0.000000059 -0.000000188 -0.000000407 48 1 -0.000000146 0.000001181 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000053 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= -4.37D-11 DEPred=-2.82D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.34337787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.033821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739652 -1.759735 2.566664 2 9 0 -3.543440 -1.055017 1.754649 3 9 0 -7.013414 -1.082250 -1.381393 4 8 0 -0.862333 0.244474 -1.287220 5 7 0 -2.099019 2.037828 0.691477 6 7 0 1.536900 -1.035420 0.247047 7 7 0 -1.809552 2.731362 -0.433532 8 7 0 -3.459825 3.749827 0.707992 9 7 0 8.612169 1.017448 -1.643644 10 6 0 -1.548992 -0.227381 -0.153790 11 6 0 -0.892899 -1.582432 0.254260 12 6 0 -1.400881 0.801082 0.990610 13 6 0 -3.031321 -0.457732 -0.478491 14 6 0 -0.803450 -2.536946 -0.940222 15 6 0 0.470509 -1.411112 0.874463 16 6 0 -3.957855 -0.859285 0.478599 17 6 0 -3.517299 -0.278528 -1.772413 18 6 0 2.641095 -0.992002 1.073310 19 6 0 -5.295857 -1.076202 0.211080 20 6 0 -4.853225 -0.484080 -2.093814 21 6 0 -3.086798 2.660117 1.352030 22 6 0 2.395860 -1.350539 2.367409 23 6 0 -5.720545 -0.879299 -1.091538 24 6 0 3.935180 -0.570505 0.506055 25 6 0 -2.652975 3.745240 -0.378290 26 6 0 5.119435 -0.637644 1.247370 27 6 0 3.985955 -0.089367 -0.805802 28 6 0 6.322550 -0.229863 0.699576 29 6 0 5.185188 0.320043 -1.363218 30 6 0 6.361197 0.252948 -0.611897 31 6 0 7.606797 0.676031 -1.183735 32 1 0 -1.543584 -2.021508 1.015012 33 1 0 -0.341144 1.025298 1.121033 34 1 0 -1.805784 0.414220 1.924117 35 1 0 -0.140026 -2.123284 -1.698995 36 1 0 -1.788611 -2.697633 -1.382206 37 1 0 -0.408846 -3.503381 -0.619131 38 1 0 -1.035541 1.201909 -1.363746 39 1 0 -2.814133 0.022689 -2.538479 40 1 0 -5.978575 -1.386715 0.991363 41 1 0 -5.223759 -0.343244 -3.101743 42 1 0 -3.491556 2.291202 2.283640 43 1 0 3.081593 -1.391240 3.199722 44 1 0 -2.680970 4.504526 -1.146564 45 1 0 5.108595 -1.019380 2.261945 46 1 0 3.068358 -0.041306 -1.378728 47 1 0 7.236035 -0.286079 1.280171 48 1 0 5.216740 0.693687 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415979 0.000000 3 F 8.726751 4.677203 0.000000 4 O 4.629862 4.257931 6.293239 0.000000 5 N 5.098614 3.575245 6.179236 2.942916 0.000000 6 N 2.557510 5.299349 8.704130 3.122246 4.781452 7 N 5.972400 4.704377 6.520909 2.794748 1.352932 8 N 7.172555 4.918232 6.351574 4.797431 2.187009 9 N 9.349650 12.790713 15.768207 9.512661 11.010156 10 C 3.871288 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091068 6.355017 2.390539 3.840855 12 C 3.691017 2.935884 6.377606 2.405900 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909610 14 C 3.909407 4.118980 6.393311 2.803600 5.026878 15 C 1.748577 4.124720 7.823435 3.031551 4.304782 16 C 5.218946 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611619 3.608557 2.749144 3.667121 18 C 2.536731 6.222272 9.962091 4.401702 5.638648 19 C 6.514857 2.335384 2.342223 4.862635 4.488623 20 C 7.391051 4.105140 2.351971 4.136255 4.658704 21 C 5.970941 3.764683 6.074144 4.212981 1.341372 22 C 1.717605 5.978135 10.132124 5.149388 5.873136 23 C 7.476079 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597598 11.121872 5.186150 6.576423 25 C 7.105450 5.327741 6.582120 4.035829 2.089622 26 C 4.709790 8.687746 12.422322 6.556204 7.718371 27 C 4.970124 8.011253 11.059079 4.883555 6.617682 28 C 6.082374 9.956496 13.524235 7.469598 8.721543 29 C 6.287466 9.370210 12.278951 6.048470 7.760942 30 C 6.764311 10.267091 13.463102 7.255034 8.744132 31 C 8.194884 11.660121 14.726887 8.480750 9.978667 32 H 2.772961 2.341067 6.045164 3.301370 4.109914 33 H 3.318791 3.870902 7.431224 2.584764 2.073611 34 H 3.408547 2.281847 6.347064 3.351357 2.059488 35 H 4.370566 4.965087 6.959029 2.509495 5.183326 36 H 4.781772 3.951895 5.468823 3.085936 5.178910 37 H 3.809020 4.631954 7.075538 3.833850 5.939645 38 H 5.231707 4.594307 6.399426 0.975981 2.460424 39 H 6.470618 4.486010 4.493740 2.329026 3.873601 40 H 6.910520 2.573424 2.606447 5.833408 5.183472 41 H 8.348626 5.187932 2.590097 4.760246 5.460954 42 H 5.864582 3.388171 6.100502 4.883948 2.130338 43 H 2.453822 6.789135 11.090143 6.193768 6.699892 44 H 8.045476 6.330040 7.073703 4.634142 3.130760 45 H 4.441693 8.666968 12.657842 7.060161 7.985148 46 H 4.893055 7.386578 10.135369 3.942128 5.942250 47 H 6.784520 10.817276 14.517734 8.512140 9.637963 48 H 7.108815 9.843569 12.398721 6.192864 8.047507 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933854 2.250278 0.000000 9 N 7.605815 10.630811 12.598775 0.000000 10 C 3.215016 2.983338 4.495791 10.344973 0.000000 11 C 2.490622 4.463421 5.935315 10.035325 1.559848 12 C 3.543471 2.433346 3.607523 10.356027 1.545744 13 C 4.661414 3.415415 4.392597 11.794262 1.534859 14 C 3.023479 5.387397 7.021144 10.088727 2.551156 15 C 1.293053 4.906080 6.489263 8.861456 2.556738 16 C 5.502451 4.282515 4.641613 12.885323 2.569404 17 C 5.495092 3.710585 4.731105 12.199186 2.548880 18 C 1.379797 5.995187 7.735608 6.861010 4.432522 19 C 6.832973 5.202633 5.187340 14.186492 3.859096 20 C 6.827687 4.728589 5.264756 13.556330 3.840253 21 C 6.021342 2.196512 1.319623 12.187627 3.601386 22 C 2.309339 6.495589 7.940809 7.767780 4.814539 23 C 7.381511 5.363368 5.456920 14.468213 4.325069 24 C 2.456619 6.692315 8.566922 5.386746 5.534372 25 C 6.387551 1.319986 1.353158 11.659564 4.129273 26 C 3.740779 7.885841 9.651142 4.826643 6.826381 27 C 2.828670 6.456237 8.512968 4.829998 5.574926 28 C 4.874028 8.728336 10.560912 3.505542 7.917664 29 C 4.211916 7.456886 9.528356 3.508449 6.863787 30 C 5.066707 8.540227 10.508223 2.591493 7.937989 31 C 6.466827 9.667203 11.640317 1.157089 9.257722 32 H 3.324382 4.975820 6.088887 10.928999 2.141265 33 H 2.921893 2.735608 4.161711 9.370449 2.157146 34 H 4.010930 3.305702 3.916770 11.028443 2.189815 35 H 2.789733 5.287372 7.162967 9.298827 2.822639 36 H 4.059118 5.511297 6.980804 11.047462 2.769217 37 H 3.259912 6.392843 7.979897 10.142300 3.499807 38 H 3.770643 1.950286 4.081806 9.653532 1.941776 39 H 5.273541 3.574478 4.984782 11.504376 2.711062 40 H 7.560409 6.030724 5.727867 15.020422 4.719813 41 H 7.576280 5.313131 5.863342 13.978928 4.712511 42 H 6.363922 3.225818 2.147385 12.788517 4.007229 43 H 3.351265 7.356608 8.685013 7.736100 5.834632 44 H 7.100956 2.100451 2.148386 11.829699 4.965674 45 H 4.100862 8.318318 9.928642 5.628261 7.126465 46 H 2.444744 5.689911 7.832258 5.650220 4.780693 47 H 5.840290 9.688362 11.446281 3.484483 8.901482 48 H 4.840822 7.570369 9.703599 3.489456 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899895 3.873272 2.486675 0.000000 16 C 3.157091 3.091454 1.391306 3.844199 4.480137 17 C 3.563011 3.644047 1.393744 3.627393 4.918467 18 C 3.675400 4.422619 5.905068 4.278557 2.219603 19 C 4.432174 4.393483 2.446658 4.862200 5.814053 20 C 4.733288 4.804581 2.435015 4.684626 6.165404 21 C 4.900766 2.535537 3.615918 6.121892 5.427468 22 C 3.916007 4.576056 6.192782 4.752217 2.437116 23 C 5.060804 5.081193 2.790246 5.191196 6.517449 24 C 4.939407 5.530786 7.036631 5.330405 3.584172 25 C 5.646421 3.479898 4.221156 6.572851 6.157394 26 C 6.166608 6.682094 8.333414 6.593441 4.727560 27 C 5.211160 5.747869 7.034557 5.380252 4.114445 28 C 7.354621 7.797367 9.430518 7.667557 5.972631 29 C 6.571057 7.010578 8.300524 6.648691 5.498392 30 C 7.532647 7.944705 9.420311 7.695679 6.299093 31 C 8.911416 9.267238 10.721583 9.006374 7.714853 32 H 1.093124 2.826299 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141507 2.579859 34 H 2.758332 1.088596 2.834566 4.233024 3.100826 35 H 2.162070 4.168411 3.552926 1.089488 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442574 37 H 2.164986 4.701468 4.021584 1.092158 2.716924 38 H 3.223483 2.416015 2.742484 3.769917 3.755748 39 H 3.750592 3.880418 2.126387 3.626156 4.949023 40 H 5.142540 5.073631 3.421957 5.642338 6.450189 41 H 5.617356 5.715875 3.420722 5.387359 7.026752 42 H 5.086889 2.874597 3.924006 6.397673 5.602756 43 H 4.950646 5.457017 7.195027 5.791834 3.496425 44 H 6.496965 4.463366 5.019269 7.290404 7.000796 45 H 6.353405 6.877765 8.607187 6.892688 4.856995 46 H 4.553381 5.128107 6.179800 4.627246 3.701629 47 H 8.295335 8.709884 10.418299 8.638857 6.870417 48 H 7.031991 7.427445 8.542415 6.982354 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627023 6.821510 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729318 4.310813 6.798853 4.487960 4.987994 22 C 6.646700 7.297451 1.365057 7.992967 8.555846 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798468 1.474481 9.249582 9.165307 25 C 4.861957 4.345267 7.250916 5.529782 5.066683 26 C 9.112481 9.156486 2.509589 10.475902 10.518604 27 C 8.083722 7.567625 2.480818 9.389351 8.941246 28 C 10.302025 10.145725 3.778048 11.659429 11.522396 29 C 9.400975 8.732641 3.759061 10.690192 10.097035 30 C 10.435951 9.960620 4.269542 11.761413 11.335897 31 C 11.783961 11.180485 5.703928 13.095584 12.546962 32 H 2.732619 3.834485 4.309851 3.952146 4.793977 33 H 4.128556 4.489984 3.600767 5.458342 5.742155 34 H 2.888381 4.132011 4.740893 4.163707 5.122266 35 H 4.573339 3.848960 4.086576 5.597085 5.005709 36 H 3.398196 2.998782 5.344252 4.179517 3.846824 37 H 4.559793 4.625173 4.298083 5.519358 5.571658 38 H 4.022769 2.918532 4.926473 5.081354 4.236776 39 H 3.344957 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832448 2.164096 8.927927 3.393703 1.083075 42 H 3.660762 4.801639 7.060718 4.346311 5.358959 43 H 7.565799 8.337005 2.207954 8.900163 9.581535 44 H 5.748222 4.895787 7.966432 6.310733 5.522876 45 H 9.241562 9.551490 2.739007 10.604805 10.885635 46 H 7.313441 6.601678 2.664370 8.576630 7.966109 47 H 11.237181 11.178216 4.653449 12.602204 12.552816 48 H 9.734359 8.808977 4.626268 10.970963 10.142651 21 22 23 24 25 21 C 0.000000 22 C 6.868470 0.000000 23 C 5.043324 8.835294 0.000000 24 C 7.775651 2.538227 9.791868 0.000000 25 C 2.087990 7.680921 5.595094 7.925370 0.000000 26 C 8.844683 3.029945 11.092072 1.398755 9.069883 27 C 7.889216 3.766725 9.742781 1.398227 7.678695 28 C 9.864760 4.410949 12.192866 2.419302 9.875387 29 C 9.015223 4.948613 10.974846 2.418631 8.610392 30 C 9.945656 5.212613 12.144157 2.795255 9.669848 31 C 11.167796 6.623555 13.418108 4.229659 10.739260 32 H 4.940920 4.218814 4.815517 5.690456 6.035513 33 H 3.203843 3.832655 6.120533 4.605619 3.871772 34 H 2.648080 4.578722 5.108103 5.994935 4.136967 35 H 6.393211 4.854224 5.749670 4.886785 6.519107 36 H 6.153601 5.777895 4.341766 6.391556 6.577658 37 H 7.003257 4.628231 5.943326 5.360818 7.591879 38 H 3.702629 5.675475 5.133691 5.598720 3.171080 39 H 4.708124 7.286804 3.369637 7.427939 4.306945 40 H 4.986913 8.486812 2.159289 9.959129 6.266779 41 H 5.781252 9.433179 2.138943 9.846522 5.544532 42 H 1.080659 6.923219 5.139290 8.155095 3.146953 43 H 7.607661 1.079181 9.805848 2.942458 8.489456 44 H 3.132015 8.509054 6.182848 8.500619 1.080530 45 H 9.029457 2.734908 11.337361 2.159060 9.482320 46 H 7.255388 4.024908 8.833433 2.140989 6.933430 47 H 10.735273 5.073702 13.185214 3.402322 10.807152 48 H 9.313714 5.888650 11.124711 3.401640 8.674797 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073756 7.511005 8.384840 33 H 5.709575 4.866102 6.793958 6.099937 6.965698 34 H 7.037262 6.422639 8.245250 7.725874 8.553184 35 H 6.208874 4.685972 7.148641 5.868603 7.006723 36 H 7.673286 6.362461 8.730099 7.598724 8.701648 37 H 6.500628 5.568179 7.600434 6.816558 7.742322 38 H 6.934378 5.214798 7.774880 6.282926 7.495168 39 H 8.815338 7.018256 9.696791 8.090661 9.378242 40 H 11.126206 10.208074 12.358847 11.536320 12.551052 41 H 11.224219 9.494979 12.156485 10.573958 11.864484 42 H 9.154297 8.433560 10.255813 9.616180 10.469735 43 H 2.921024 4.307779 4.254800 5.307921 5.290330 44 H 9.644643 8.103571 10.338570 8.912534 10.006126 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153093 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282736 3.277213 0.000000 34 H 9.915845 2.613042 1.778632 0.000000 35 H 8.253177 3.057150 4.231616 4.726586 0.000000 36 H 9.984723 2.502766 4.713977 4.540451 1.774279 37 H 9.057417 2.480726 4.851978 4.875156 1.772862 38 H 8.660194 4.038194 2.586021 3.467530 3.459949 39 H 10.528911 4.291891 4.529120 4.591821 3.529983 40 H 13.912164 4.480253 6.133127 4.639566 6.470643 41 H 13.013103 5.771302 6.598839 6.124995 5.566021 42 H 11.739034 4.899335 3.588769 2.548361 6.825088 43 H 6.630670 5.153878 4.677150 5.364076 5.908651 44 H 10.977108 6.968154 4.766740 5.188991 7.119652 45 H 4.581282 6.841826 5.931445 7.069510 6.667509 46 H 4.598915 5.560683 4.360178 5.905383 3.838090 47 H 2.670947 8.953419 7.691467 9.091731 8.164375 48 H 2.672875 8.037528 6.577143 8.241435 6.090512 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971634 4.804888 0.000000 39 H 3.128707 4.680008 2.435969 0.000000 40 H 4.990805 6.172183 6.056492 4.945695 0.000000 41 H 4.505573 6.271620 4.790543 2.501493 4.290932 42 H 6.420819 7.176794 4.530120 5.371953 4.624101 43 H 6.813195 5.588197 6.670866 8.347798 9.325423 44 H 7.261054 8.340702 3.696198 4.694893 7.081783 45 H 7.979212 6.701717 7.471958 9.321995 11.165780 46 H 5.535905 4.965270 4.288099 5.996067 9.448516 47 H 9.713294 8.508971 8.810412 10.755617 13.263511 48 H 7.846785 7.236300 6.354725 8.060410 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240447 0.000000 43 H 10.477864 7.589854 0.000000 44 H 5.812862 4.161989 9.319731 0.000000 45 H 11.661211 9.215369 2.264165 10.139467 0.000000 46 H 8.474618 7.866766 4.773332 7.333025 4.286454 47 H 13.207986 11.078381 4.708019 11.277673 2.455119 48 H 10.516646 10.006900 6.327837 8.855406 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994878695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001126 -0.000000699 2 9 0.000000055 -0.000000859 -0.000000275 3 9 0.000000040 0.000000186 -0.000000056 4 8 -0.000000069 0.000000450 0.000000101 5 7 0.000000095 -0.000000508 0.000000823 6 7 0.000000163 -0.000000018 -0.000000851 7 7 -0.000000250 -0.000000081 0.000001261 8 7 -0.000000959 -0.000000348 0.000001424 9 7 0.000000148 0.000001070 -0.000000095 10 6 0.000000012 0.000000104 -0.000000147 11 6 0.000000011 -0.000000303 -0.000000334 12 6 -0.000000103 -0.000000351 0.000000593 13 6 -0.000000022 0.000000038 -0.000000042 14 6 0.000000150 0.000000306 -0.000000901 15 6 -0.000000170 -0.000000213 -0.000000326 16 6 -0.000000150 -0.000000381 -0.000000143 17 6 -0.000000068 0.000000470 0.000000150 18 6 0.000000081 -0.000000330 -0.000000358 19 6 0.000000451 -0.000000346 0.000000168 20 6 0.000000029 0.000000627 0.000000081 21 6 0.000000298 -0.000000711 0.000001356 22 6 0.000000101 -0.000000790 -0.000000504 23 6 -0.000000191 0.000000202 -0.000000293 24 6 -0.000000024 0.000000058 -0.000000411 25 6 0.000000202 0.000000255 0.000001813 26 6 0.000000074 -0.000000323 -0.000000141 27 6 0.000000023 0.000000430 -0.000000331 28 6 0.000000275 -0.000000094 -0.000000037 29 6 -0.000000265 0.000000834 -0.000000279 30 6 0.000000021 0.000000582 -0.000000342 31 6 -0.000000491 0.000000750 0.000000186 32 1 0.000000212 -0.000000378 -0.000000798 33 1 -0.000000059 -0.000000482 0.000000468 34 1 0.000000149 -0.000000820 0.000000215 35 1 0.000000009 0.000000611 -0.000000821 36 1 0.000000131 0.000000487 -0.000000878 37 1 0.000000084 0.000000285 -0.000001278 38 1 -0.000000177 0.000000380 0.000000575 39 1 -0.000000147 0.000000837 0.000000177 40 1 0.000000028 -0.000000682 -0.000000234 41 1 -0.000000150 0.000000952 0.000000099 42 1 0.000000065 -0.000001049 0.000000997 43 1 0.000000134 -0.000001151 -0.000000674 44 1 -0.000000246 0.000000296 0.000001868 45 1 0.000000184 -0.000000540 -0.000000719 46 1 0.000000024 0.000000704 -0.000000081 47 1 0.000000071 -0.000000174 -0.000000379 48 1 -0.000000168 0.000001144 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000543 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 0.000000086 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= 6.00D-11 DEPred=-2.03D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.34445988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 -0.00000 0.00000 -0.00001 -0.00001 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71854 -0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40387 -0.00000 0.00000 0.00000 0.00000 1.40387 D8 3.11045 0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 0.00000 -0.00002 -0.00002 -0.99011 D11 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0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.354071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759763 2.566658 2 9 0 -3.543446 -1.055010 1.754649 3 9 0 -7.013407 -1.082247 -1.381407 4 8 0 -0.862330 0.244485 -1.287211 5 7 0 -2.099022 2.037832 0.691490 6 7 0 1.536900 -1.035409 0.247050 7 7 0 -1.809541 2.731377 -0.433508 8 7 0 -3.459858 3.749808 0.707986 9 7 0 8.612171 1.017434 -1.643659 10 6 0 -1.548991 -0.227373 -0.153784 11 6 0 -0.892899 -1.582425 0.254265 12 6 0 -1.400882 0.801086 0.990621 13 6 0 -3.031319 -0.457724 -0.478489 14 6 0 -0.803452 -2.536940 -0.940217 15 6 0 0.470511 -1.411110 0.874465 16 6 0 -3.957856 -0.859279 0.478597 17 6 0 -3.517293 -0.278520 -1.772413 18 6 0 2.641098 -0.992006 1.073308 19 6 0 -5.295856 -1.076198 0.211073 20 6 0 -4.853217 -0.484073 -2.093819 21 6 0 -3.086824 2.660099 1.352025 22 6 0 2.395869 -1.350565 2.367402 23 6 0 -5.720540 -0.879294 -1.091547 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652980 3.745243 -0.378276 26 6 0 5.119433 -0.637609 1.247379 27 6 0 3.985961 -0.089400 -0.805815 28 6 0 6.322548 -0.229832 0.699582 29 6 0 5.185193 0.320009 -1.363235 30 6 0 6.361198 0.252944 -0.611904 31 6 0 7.606798 0.676022 -1.183747 32 1 0 -1.543583 -2.021499 1.015017 33 1 0 -0.341145 1.025303 1.121045 34 1 0 -1.805784 0.414220 1.924125 35 1 0 -0.140027 -2.123280 -1.698992 36 1 0 -1.788614 -2.697624 -1.382201 37 1 0 -0.408850 -3.503375 -0.619125 38 1 0 -1.035535 1.201921 -1.363732 39 1 0 -2.814124 0.022698 -2.538476 40 1 0 -5.978578 -1.386711 0.991353 41 1 0 -5.223747 -0.343237 -3.101750 42 1 0 -3.491597 2.291171 2.283623 43 1 0 3.081606 -1.391286 3.199711 44 1 0 -2.680970 4.504533 -1.146546 45 1 0 5.108591 -1.019313 2.261966 46 1 0 3.068368 -0.041361 -1.378748 47 1 0 7.236029 -0.286022 1.280184 48 1 0 5.216748 0.693626 -2.380246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416000 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098638 3.575240 6.179238 2.942916 0.000000 6 N 2.557510 5.299354 8.704126 3.122241 4.781450 7 N 5.972418 4.704380 6.520925 2.794754 1.352932 8 N 7.172587 4.918208 6.351538 4.797421 2.187009 9 N 9.349651 12.790721 15.768200 9.512658 11.010166 10 C 3.871299 2.881831 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355015 2.390540 3.840853 12 C 3.691039 2.935884 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419016 2.909609 14 C 3.909396 4.118979 6.393304 2.803604 5.026878 15 C 1.748576 4.124728 7.823435 3.031551 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448744 17 C 6.256459 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222281 9.962091 4.401701 5.638655 19 C 6.514869 2.335384 2.342224 4.862634 4.488622 20 C 7.391057 4.105140 2.351971 4.136253 4.658706 21 C 5.970973 3.764658 6.074114 4.212973 1.341372 22 C 1.717605 5.978150 10.132129 5.149393 5.873155 23 C 7.476089 3.587680 1.340416 4.990328 4.980386 24 C 3.983940 7.597606 11.121870 5.186147 6.576429 25 C 7.105473 5.327732 6.582117 4.035827 2.089622 26 C 4.709789 8.687751 12.422320 6.556197 7.718360 27 C 4.970125 8.011264 11.059076 4.883559 6.617707 28 C 6.082374 9.956501 13.524231 7.469591 8.721536 29 C 6.287468 9.370220 12.278946 6.048473 7.760966 30 C 6.764312 10.267098 13.463096 7.255031 8.744140 31 C 8.194885 11.660128 14.726880 8.480747 9.978676 32 H 2.772960 2.341070 6.045165 3.301370 4.109909 33 H 3.318815 3.870903 7.431226 2.584765 2.073611 34 H 3.408570 2.281848 6.347070 3.351358 2.059489 35 H 4.370557 4.965088 6.959020 2.509500 5.183330 36 H 4.781762 3.951891 5.468813 3.085941 5.178908 37 H 3.809000 4.631953 7.075529 3.833854 5.939643 38 H 5.231717 4.594307 6.399429 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910536 2.573424 2.606446 5.833408 5.183470 41 H 8.348631 5.187932 2.590097 4.760244 5.460958 42 H 5.864616 3.388130 6.100454 4.883935 2.130337 43 H 2.453820 6.789154 11.090151 6.193775 6.699920 44 H 8.045496 6.330033 7.073704 4.634140 3.130760 45 H 4.441693 8.666971 12.657842 7.060151 7.985124 46 H 4.893057 7.386592 10.135366 3.942141 5.942292 47 H 6.784520 10.817280 14.517730 8.512131 9.637947 48 H 7.108816 9.843581 12.398714 6.192870 8.047542 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630811 12.598808 0.000000 10 C 3.215013 2.983343 4.495779 10.344973 0.000000 11 C 2.490623 4.463424 5.935305 10.035324 1.559847 12 C 3.543469 2.433345 3.607524 10.356035 1.545745 13 C 4.661411 3.415425 4.392572 11.794260 1.534859 14 C 3.023482 5.387405 7.021130 10.088724 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556739 16 C 5.502452 4.282523 4.641584 12.885325 2.569405 17 C 5.495086 3.710601 4.731078 12.199178 2.548880 18 C 1.379798 5.995187 7.735627 6.861010 4.432523 19 C 6.832972 5.202644 5.187306 14.186491 3.859096 20 C 6.827681 4.728606 5.264723 13.556321 3.840253 21 C 6.021344 2.196512 1.319623 12.187656 3.601374 22 C 2.309339 6.495600 7.940844 7.767782 4.814546 23 C 7.381507 5.363383 5.456885 14.468207 4.325070 24 C 2.456619 6.692312 8.566941 5.386746 5.534372 25 C 6.387547 1.319986 1.353158 11.659578 4.129270 26 C 3.740781 7.885818 9.651145 4.826643 6.826377 27 C 2.828668 6.456256 8.513009 4.829998 5.574933 28 C 4.874030 8.728317 10.560921 3.505541 7.917661 29 C 4.211914 7.456903 9.528399 3.508449 6.863791 30 C 5.066706 8.540225 10.508250 2.591493 7.937989 31 C 6.466826 9.667201 11.640347 1.157089 9.257722 32 H 3.324383 4.975821 6.088872 10.928999 2.141264 33 H 2.921892 2.735601 4.161720 9.370459 2.157146 34 H 4.010928 3.305702 3.916772 11.028451 2.189816 35 H 2.789735 5.287383 7.162958 9.298823 2.822642 36 H 4.059120 5.511307 6.980782 11.047458 2.769218 37 H 3.259917 6.392849 7.979883 10.142298 3.499807 38 H 3.770635 1.950292 4.081799 9.653529 1.941776 39 H 5.273533 3.574495 4.984760 11.504364 2.711061 40 H 7.560410 6.030733 5.727833 15.020424 4.719814 41 H 7.576272 5.313150 5.863310 13.978915 4.712511 42 H 6.363925 3.225817 2.147385 12.788555 4.007210 43 H 3.351265 7.356627 8.685062 7.736104 5.834642 44 H 7.100950 2.100451 2.148387 11.829708 4.965672 45 H 4.100868 8.318281 9.928629 5.628260 7.126458 46 H 2.444738 5.689952 7.832315 5.650219 4.780705 47 H 5.840293 9.688332 11.446280 3.484483 8.901476 48 H 4.840819 7.570400 9.703654 3.489457 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157092 3.091455 1.391306 3.844197 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432174 4.393485 2.446658 4.862194 5.814056 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900755 2.535537 3.615893 6.121877 5.427471 22 C 3.916006 4.576073 6.192789 4.752208 2.437116 23 C 5.060803 5.081195 2.790246 5.191190 6.517449 24 C 4.939408 5.530790 7.036631 5.330405 3.584173 25 C 5.646418 3.479898 4.221151 6.572850 6.157396 26 C 6.166611 6.682086 8.333411 6.593451 4.727562 27 C 5.211158 5.747889 7.034559 5.380241 4.114444 28 C 7.354623 7.797362 9.430515 7.667565 5.972632 29 C 6.571055 7.010596 8.300525 6.648681 5.498391 30 C 7.532646 7.944711 9.420310 7.695678 6.299093 31 C 8.911415 9.267244 10.721581 9.006372 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834569 4.233022 3.100828 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223482 2.416014 2.742486 3.769921 3.755746 39 H 3.750589 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073633 3.421957 5.642333 6.450194 41 H 5.617353 5.715878 3.420722 5.387352 7.026749 42 H 5.086872 2.874595 3.923970 6.397649 5.602759 43 H 4.950645 5.457039 7.195037 5.791822 3.496425 44 H 6.496963 4.463365 5.019267 7.290404 7.000796 45 H 6.353411 6.877747 8.607183 6.892707 4.857000 46 H 4.553377 5.128140 6.179806 4.627224 3.701627 47 H 8.295339 8.709873 10.418294 8.638869 6.870420 48 H 7.031987 7.427470 8.542417 6.982338 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729289 4.310789 6.798871 4.487929 4.987966 22 C 6.646711 7.297454 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249584 9.165302 25 C 4.861949 4.345264 7.250923 5.529775 5.066680 26 C 9.112482 9.156479 2.509589 10.475902 10.518599 27 C 8.083728 7.567621 2.480818 9.389354 8.941241 28 C 10.302026 10.145717 3.778048 11.659429 11.522389 29 C 9.400979 8.732635 3.759061 10.690193 10.097028 30 C 10.435953 9.960613 4.269542 11.761413 11.335889 31 C 11.783962 11.180477 5.703928 13.095583 12.546953 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489985 3.600776 5.458344 5.742157 34 H 2.888384 4.132015 4.740899 4.163712 5.122271 35 H 4.573337 3.848954 4.086574 5.597079 5.005701 36 H 3.398190 2.998777 5.344250 4.179509 3.846817 37 H 4.559790 4.625168 4.298080 5.519352 5.571652 38 H 4.022770 2.918535 4.926471 5.081355 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660717 4.801603 7.060741 4.346261 5.358917 43 H 7.565813 8.337010 2.207954 8.900175 9.581541 44 H 5.748218 4.895788 7.966436 6.310730 5.522878 45 H 9.241562 9.551484 2.739009 10.604806 10.885631 46 H 7.313449 6.601677 2.664369 8.576634 7.966105 47 H 11.237181 11.178208 4.653450 12.602203 12.552808 48 H 9.734365 8.808972 4.626269 10.970964 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868504 0.000000 23 C 5.043293 8.835300 0.000000 24 C 7.775670 2.538228 9.791867 0.000000 25 C 2.087989 7.680943 5.595089 7.925376 0.000000 26 C 8.844687 3.029943 11.092069 1.398755 9.069870 27 C 7.889253 3.766728 9.742779 1.398227 7.678725 28 C 9.864769 4.410949 12.192863 2.419302 9.875378 29 C 9.015261 4.948616 10.974842 2.418631 8.610420 30 C 9.945680 5.212614 12.144152 2.795255 9.669858 31 C 11.167823 6.623556 13.418102 4.229659 10.739271 32 H 4.940904 4.218813 4.815518 5.690457 6.035507 33 H 3.203852 3.832675 6.120535 4.605625 3.871772 34 H 2.648082 4.578739 5.108109 5.994940 4.136968 35 H 6.393202 4.854217 5.749662 4.886785 6.519109 36 H 6.153580 5.777888 4.341757 6.391556 6.577654 37 H 7.003242 4.628217 5.943319 5.360819 7.591877 38 H 3.702622 5.675481 5.133694 5.598716 3.171079 39 H 4.708105 7.286804 3.369636 7.427932 4.306945 40 H 4.986882 8.486824 2.159289 9.959134 6.266772 41 H 5.781226 9.433179 2.138943 9.846515 5.544531 42 H 1.080659 6.923259 5.139242 8.155120 3.146952 43 H 7.607707 1.079181 9.805857 2.942460 8.489488 44 H 3.132014 8.509071 6.182848 8.500620 1.080530 45 H 9.029446 2.734905 11.337360 2.159061 9.482291 46 H 7.255440 4.024911 8.833432 2.140989 6.933479 47 H 10.735274 5.073701 13.185210 3.402323 10.807131 48 H 9.313763 5.888653 11.124707 3.401640 8.674841 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809180 6.133865 8.073759 7.511004 8.384840 33 H 5.709566 4.866128 6.793953 6.099959 6.965706 34 H 7.037255 6.422657 8.245246 7.725890 8.553190 35 H 6.208884 4.685959 7.148648 5.868591 7.006721 36 H 7.673295 6.362450 8.730106 7.598714 8.701646 37 H 6.500643 5.568164 7.600447 6.816545 7.742322 38 H 6.934364 5.214806 7.774867 6.282932 7.495163 39 H 8.815329 7.018250 9.696780 8.090652 9.378232 40 H 11.126210 10.208079 12.358850 11.536323 12.551055 41 H 11.224212 9.494970 12.156475 10.573947 11.864473 42 H 9.154310 8.433601 10.255831 9.616223 10.469767 43 H 2.921022 4.307785 4.254800 5.307927 5.290334 44 H 9.644625 8.103597 10.338555 8.912559 10.006131 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282745 3.277210 0.000000 34 H 9.915852 2.613036 1.778631 0.000000 35 H 8.253174 3.057151 4.231622 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540447 1.774279 37 H 9.057416 2.480725 4.851979 4.875151 1.772862 38 H 8.660190 4.038192 2.586018 3.467530 3.459955 39 H 10.528900 4.291890 4.529120 4.591824 3.529978 40 H 13.912166 4.480256 6.133130 4.639571 6.470638 41 H 13.013090 5.771302 6.598841 6.125000 5.566011 42 H 11.739068 4.899310 3.588782 2.548362 6.825072 43 H 6.630673 5.153876 4.677177 5.364099 5.908640 44 H 10.977115 6.968149 4.766738 5.188992 7.119655 45 H 4.581281 6.841833 5.931422 7.069493 6.667527 46 H 4.598915 5.560679 4.360220 5.905411 3.838065 47 H 2.670946 8.953423 7.691454 9.091721 8.164387 48 H 2.672875 8.037524 6.577174 8.241458 6.090493 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804892 0.000000 39 H 3.128705 4.680004 2.435973 0.000000 40 H 4.990797 6.172177 6.056494 4.945695 0.000000 41 H 4.505566 6.271612 4.790546 2.501493 4.290932 42 H 6.420786 7.176770 4.530111 5.371925 4.624051 43 H 6.813185 5.588177 6.670877 8.347801 9.325439 44 H 7.261054 8.340701 3.696197 4.694896 7.081779 45 H 7.979230 6.701746 7.471937 9.321986 11.165784 46 H 5.535884 4.965240 4.288122 5.996064 9.448522 47 H 9.713305 8.508990 8.810394 10.755605 13.263513 48 H 7.846768 7.236278 6.354739 8.060402 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240408 0.000000 43 H 10.477867 7.589908 0.000000 44 H 5.812866 4.161989 9.319760 0.000000 45 H 11.661205 9.215367 2.264155 10.139432 0.000000 46 H 8.474611 7.866817 4.773339 7.333073 4.286455 47 H 13.207976 11.078392 4.708017 11.277646 2.455118 48 H 10.516633 10.006952 6.327844 8.855449 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992205971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 724. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 -0.000000876 -0.000000707 2 9 0.000000157 -0.000000840 -0.000000179 3 9 -0.000000062 0.000000213 -0.000000085 4 8 -0.000000071 0.000000442 0.000000207 5 7 -0.000000206 -0.000000219 0.000000831 6 7 0.000000043 -0.000000047 -0.000000261 7 7 -0.000000133 0.000000182 0.000001234 8 7 0.000000214 -0.000000364 0.000001819 9 7 -0.000000280 0.000001007 0.000000127 10 6 0.000000003 -0.000000081 0.000000149 11 6 0.000000129 -0.000000027 -0.000000616 12 6 0.000000078 -0.000000489 0.000000306 13 6 0.000000011 0.000000045 -0.000000033 14 6 0.000000033 0.000000309 -0.000000954 15 6 0.000000200 -0.000000403 -0.000000535 16 6 0.000000190 -0.000000368 -0.000000079 17 6 -0.000000068 0.000000556 0.000000065 18 6 0.000000157 -0.000000291 -0.000000509 19 6 -0.000000181 -0.000000335 -0.000000302 20 6 -0.000000141 0.000000560 0.000000055 21 6 -0.000000150 -0.000000785 0.000001151 22 6 0.000000163 -0.000000791 -0.000000669 23 6 0.000000114 0.000000135 0.000000066 24 6 0.000000058 -0.000000074 -0.000000329 25 6 -0.000000319 -0.000000246 0.000001432 26 6 0.000000085 -0.000000203 -0.000000609 27 6 -0.000000064 0.000000526 -0.000000103 28 6 -0.000000096 0.000000051 -0.000000463 29 6 0.000000005 0.000000734 0.000000041 30 6 -0.000000089 0.000000489 -0.000000045 31 6 0.000000151 0.000000856 -0.000000165 32 1 0.000000118 -0.000000523 -0.000000627 33 1 -0.000000014 -0.000000447 0.000000458 34 1 0.000000008 -0.000000864 0.000000291 35 1 0.000000024 0.000000665 -0.000000762 36 1 0.000000026 0.000000427 -0.000000961 37 1 0.000000154 0.000000170 -0.000001312 38 1 -0.000000090 0.000000546 0.000000532 39 1 -0.000000108 0.000000851 0.000000167 40 1 0.000000148 -0.000000663 -0.000000231 41 1 -0.000000117 0.000000959 0.000000150 42 1 -0.000000069 -0.000001031 0.000001139 43 1 0.000000250 -0.000001074 -0.000000612 44 1 -0.000000286 0.000000343 0.000001922 45 1 0.000000130 -0.000000710 -0.000000516 46 1 -0.000000104 0.000000674 -0.000000136 47 1 0.000000065 -0.000000172 -0.000000406 48 1 -0.000000136 0.000001182 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000048 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= -2.96D-11 DEPred=-2.35D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.19565907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.531725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759737 2.566664 2 9 0 -3.543443 -1.055018 1.754648 3 9 0 -7.013411 -1.082251 -1.381400 4 8 0 -0.862332 0.244477 -1.287216 5 7 0 -2.099022 2.037829 0.691480 6 7 0 1.536900 -1.035418 0.247048 7 7 0 -1.809551 2.731365 -0.433526 8 7 0 -3.459833 3.749824 0.707991 9 7 0 8.612170 1.017442 -1.643650 10 6 0 -1.548992 -0.227379 -0.153788 11 6 0 -0.892899 -1.582429 0.254263 12 6 0 -1.400884 0.801083 0.990614 13 6 0 -3.031321 -0.457730 -0.478491 14 6 0 -0.803449 -2.536945 -0.940219 15 6 0 0.470510 -1.411110 0.874464 16 6 0 -3.957855 -0.859285 0.478597 17 6 0 -3.517297 -0.278526 -1.772414 18 6 0 2.641096 -0.992002 1.073310 19 6 0 -5.295857 -1.076204 0.211076 20 6 0 -4.853222 -0.484079 -2.093817 21 6 0 -3.086805 2.660113 1.352030 22 6 0 2.395862 -1.350541 2.367409 23 6 0 -5.720543 -0.879299 -1.091543 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652976 3.745241 -0.378285 26 6 0 5.119435 -0.637639 1.247370 27 6 0 3.985956 -0.089373 -0.805804 28 6 0 6.322550 -0.229860 0.699575 29 6 0 5.185189 0.320037 -1.363222 30 6 0 6.361198 0.252945 -0.611900 31 6 0 7.606798 0.676026 -1.183740 32 1 0 -1.543583 -2.021505 1.015015 33 1 0 -0.341146 1.025299 1.121039 34 1 0 -1.805788 0.414220 1.924119 35 1 0 -0.140025 -2.123283 -1.698993 36 1 0 -1.788611 -2.697631 -1.382203 37 1 0 -0.408846 -3.503379 -0.619127 38 1 0 -1.035540 1.201912 -1.363741 39 1 0 -2.814130 0.022692 -2.538478 40 1 0 -5.978576 -1.386717 0.991358 41 1 0 -5.223754 -0.343242 -3.101747 42 1 0 -3.491567 2.291196 2.283637 43 1 0 3.081597 -1.391244 3.199721 44 1 0 -2.680970 4.504528 -1.146559 45 1 0 5.108595 -1.019369 2.261947 46 1 0 3.068360 -0.041314 -1.378731 47 1 0 7.236035 -0.286072 1.280171 48 1 0 5.216741 0.693676 -2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726754 4.677203 0.000000 4 O 4.629862 4.257931 6.293239 0.000000 5 N 5.098618 3.575246 6.179236 2.942916 0.000000 6 N 2.557510 5.299352 8.704129 3.122245 4.781453 7 N 5.972402 4.704379 6.520913 2.794749 1.352932 8 N 7.172561 4.918230 6.351569 4.797429 2.187009 9 N 9.349650 12.790717 15.768205 9.512660 11.010161 10 C 3.871289 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355017 2.390539 3.840855 12 C 3.691021 2.935884 6.377607 2.405901 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118978 6.393309 2.803601 5.026878 15 C 1.748576 4.124723 7.823436 3.031550 4.304783 16 C 5.218950 1.355860 3.584093 3.730771 3.448747 17 C 6.256454 3.611619 3.608557 2.749143 3.667121 18 C 2.536731 6.222275 9.962091 4.401700 5.638651 19 C 6.514861 2.335384 2.342224 4.862635 4.488624 20 C 7.391053 4.105140 2.351971 4.136255 4.658704 21 C 5.970947 3.764681 6.074139 4.212980 1.341372 22 C 1.717605 5.978140 10.132126 5.149387 5.873140 23 C 7.476082 3.587680 1.340416 4.990329 4.980385 24 C 3.983940 7.597601 11.121872 5.186148 6.576426 25 C 7.105453 5.327741 6.582121 4.035829 2.089622 26 C 4.709789 8.687749 12.422322 6.556202 7.718372 27 C 4.970124 8.011257 11.059078 4.883555 6.617689 28 C 6.082374 9.956499 13.524234 7.469596 8.721545 29 C 6.287467 9.370213 12.278949 6.048470 7.760949 30 C 6.764311 10.267094 13.463100 7.255033 8.744137 31 C 8.194884 11.660125 14.726884 8.480749 9.978672 32 H 2.772961 2.341067 6.045165 3.301370 4.109913 33 H 3.318793 3.870902 7.431224 2.584765 2.073611 34 H 3.408552 2.281847 6.347065 3.351357 2.059488 35 H 4.370564 4.965086 6.959026 2.509497 5.183328 36 H 4.781770 3.951892 5.468820 3.085938 5.178909 37 H 3.809017 4.631952 7.075535 3.833852 5.939645 38 H 5.231708 4.594307 6.399427 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873601 40 H 6.910525 2.573424 2.606447 5.833408 5.183472 41 H 8.348627 5.187932 2.590097 4.760246 5.460954 42 H 5.864589 3.388166 6.100494 4.883946 2.130338 43 H 2.453821 6.789141 11.090146 6.193768 6.699897 44 H 8.045478 6.330041 7.073705 4.634141 3.130760 45 H 4.441693 8.666971 12.657843 7.060158 7.985147 46 H 4.893055 7.386582 10.135367 3.942130 5.942259 47 H 6.784520 10.817280 14.517733 8.512138 9.637964 48 H 7.108815 9.843573 12.398717 6.192865 8.047516 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933856 2.250278 0.000000 9 N 7.605814 10.630813 12.598786 0.000000 10 C 3.215016 2.983339 4.495789 10.344974 0.000000 11 C 2.490622 4.463421 5.935314 10.035325 1.559848 12 C 3.543473 2.433346 3.607524 10.356032 1.545744 13 C 4.661413 3.415417 4.392594 11.794261 1.534859 14 C 3.023479 5.387399 7.021142 10.088725 2.551157 15 C 1.293053 4.906079 6.489264 8.861456 2.556738 16 C 5.502452 4.282517 4.641610 12.885324 2.569404 17 C 5.495091 3.710588 4.731100 12.199183 2.548880 18 C 1.379797 5.995187 7.735613 6.861010 4.432522 19 C 6.832973 5.202636 5.187336 14.186492 3.859096 20 C 6.827686 4.728592 5.264750 13.556327 3.840253 21 C 6.021344 2.196512 1.319623 12.187637 3.601384 22 C 2.309339 6.495590 7.940816 7.767780 4.814540 23 C 7.381510 5.363371 5.456915 14.468211 4.325069 24 C 2.456619 6.692316 8.566928 5.386746 5.534372 25 C 6.387551 1.319986 1.353158 11.659569 4.129273 26 C 3.740779 7.885838 9.651146 4.826643 6.826381 27 C 2.828670 6.456241 8.512978 4.829998 5.574928 28 C 4.874028 8.728335 10.560918 3.505542 7.917665 29 C 4.211916 7.456891 9.528367 3.508449 6.863788 30 C 5.066707 8.540229 10.508232 2.591493 7.937990 31 C 6.466827 9.667205 11.640327 1.157089 9.257723 32 H 3.324382 4.975820 6.088885 10.928999 2.141265 33 H 2.921896 2.735607 4.161713 9.370456 2.157146 34 H 4.010933 3.305702 3.916770 11.028449 2.189815 35 H 2.789732 5.287375 7.162966 9.298825 2.822640 36 H 4.059118 5.511300 6.980800 11.047460 2.769218 37 H 3.259912 6.392845 7.979895 10.142298 3.499807 38 H 3.770641 1.950287 4.081804 9.653532 1.941776 39 H 5.273539 3.574480 4.984777 11.504372 2.711062 40 H 7.560410 6.030727 5.727863 15.020423 4.719813 41 H 7.576277 5.313134 5.863336 13.978923 4.712511 42 H 6.363925 3.225818 2.147385 12.788529 4.007225 43 H 3.351265 7.356610 8.685022 7.736101 5.834634 44 H 7.100956 2.100451 2.148386 11.829703 4.965674 45 H 4.100863 8.318313 9.928643 5.628261 7.126464 46 H 2.444743 5.689918 7.832269 5.650219 4.780695 47 H 5.840291 9.688359 11.446285 3.484483 8.901482 48 H 4.840822 7.570376 9.703611 3.489456 7.181957 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480138 17 C 3.563011 3.644047 1.393744 3.627392 4.918466 18 C 3.675400 4.422622 5.905069 4.278556 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814054 20 C 4.733288 4.804581 2.435015 4.684624 6.165404 21 C 4.900764 2.535537 3.615914 6.121889 5.427469 22 C 3.916007 4.576060 6.192784 4.752215 2.437116 23 C 5.060804 5.081193 2.790246 5.191194 6.517449 24 C 4.939407 5.530789 7.036632 5.330404 3.584172 25 C 5.646421 3.479898 4.221156 6.572852 6.157394 26 C 6.166608 6.682096 8.333414 6.593441 4.727560 27 C 5.211160 5.747875 7.034557 5.380249 4.114445 28 C 7.354621 7.797370 9.430518 7.667557 5.972631 29 C 6.571057 7.010585 8.300524 6.648689 5.498392 30 C 7.532646 7.944710 9.420311 7.695677 6.299093 31 C 8.911415 9.267242 10.721583 9.006373 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579860 34 H 2.758332 1.088596 2.834566 4.233023 3.100828 35 H 2.162070 4.168413 3.552925 1.089488 2.739092 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769919 3.755747 39 H 3.750592 3.880418 2.126387 3.626156 4.949022 40 H 5.142541 5.073631 3.421957 5.642335 6.450191 41 H 5.617356 5.715875 3.420722 5.387358 7.026751 42 H 5.086886 2.874596 3.924000 6.397669 5.602757 43 H 4.950646 5.457021 7.195029 5.791832 3.496425 44 H 6.496965 4.463366 5.019270 7.290404 7.000795 45 H 6.353406 6.877765 8.607187 6.892690 4.856996 46 H 4.553381 5.128115 6.179800 4.627242 3.701629 47 H 8.295336 8.709886 10.418299 8.638858 6.870418 48 H 7.031990 7.427452 8.542415 6.982351 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729314 4.310808 6.798859 4.487956 4.987989 22 C 6.646704 7.297451 1.365057 7.992970 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798467 1.474481 9.249583 9.165305 25 C 4.861957 4.345267 7.250917 5.529783 5.066683 26 C 9.112483 9.156484 2.509589 10.475903 10.518603 27 C 8.083724 7.567623 2.480818 9.389352 8.941244 28 C 10.302026 10.145722 3.778048 11.659430 11.522393 29 C 9.400976 8.732638 3.759061 10.690192 10.097032 30 C 10.435952 9.960618 4.269542 11.761413 11.335894 31 C 11.783962 11.180482 5.703928 13.095584 12.546959 32 H 2.732620 3.834486 4.309851 3.952147 4.793978 33 H 4.128556 4.489984 3.600771 5.458342 5.742156 34 H 2.888381 4.132011 4.740898 4.163708 5.122266 35 H 4.573337 3.848959 4.086575 5.597082 5.005707 36 H 3.398192 2.998781 5.344251 4.179514 3.846823 37 H 4.559791 4.625172 4.298082 5.519356 5.571657 38 H 4.022769 2.918532 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393703 1.083075 42 H 3.660755 4.801633 7.060725 4.346303 5.358951 43 H 7.565803 8.337006 2.207954 8.900167 9.581537 44 H 5.748223 4.895788 7.966432 6.310735 5.522878 45 H 9.241563 9.551489 2.739007 10.604807 10.885634 46 H 7.313443 6.601676 2.664370 8.576631 7.966106 47 H 11.237183 11.178214 4.653450 12.602205 12.552814 48 H 9.734360 8.808974 4.626268 10.970963 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868477 0.000000 23 C 5.043319 8.835296 0.000000 24 C 7.775657 2.538227 9.791868 0.000000 25 C 2.087990 7.680925 5.595095 7.925372 0.000000 26 C 8.844688 3.029945 11.092071 1.398755 9.069883 27 C 7.889225 3.766726 9.742780 1.398227 7.678702 28 C 9.864766 4.410949 12.192866 2.419302 9.875388 29 C 9.015233 4.948613 10.974844 2.418631 8.610398 30 C 9.945664 5.212613 12.144155 2.795255 9.669852 31 C 11.167805 6.623555 13.418106 4.229659 10.739264 32 H 4.940917 4.218814 4.815518 5.690456 6.035512 33 H 3.203844 3.832658 6.120533 4.605624 3.871772 34 H 2.648080 4.578728 5.108104 5.994940 4.136968 35 H 6.393210 4.854222 5.749667 4.886784 6.519108 36 H 6.153597 5.777894 4.341763 6.391555 6.577658 37 H 7.003254 4.628228 5.943324 5.360817 7.591879 38 H 3.702627 5.675475 5.133692 5.598719 3.171080 39 H 4.708120 7.286803 3.369637 7.427937 4.306945 40 H 4.986909 8.486816 2.159289 9.959131 6.266780 41 H 5.781247 9.433179 2.138943 9.846520 5.544532 42 H 1.080659 6.923228 5.139282 8.155103 3.146953 43 H 7.607670 1.079181 9.805850 2.942459 8.489461 44 H 3.132015 8.509055 6.182850 8.500619 1.080530 45 H 9.029459 2.734907 11.337361 2.159061 9.482317 46 H 7.255399 4.024909 8.833431 2.140989 6.933439 47 H 10.735278 5.073702 13.185214 3.402322 10.807151 48 H 9.313725 5.888650 11.124709 3.401640 8.674806 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511005 8.384840 33 H 5.709577 4.866111 6.793961 6.099945 6.965704 34 H 7.037266 6.422646 8.245255 7.725881 8.553190 35 H 6.208874 4.685968 7.148641 5.868599 7.006721 36 H 7.673286 6.362458 8.730099 7.598721 8.701647 37 H 6.500629 5.568175 7.600434 6.816555 7.742321 38 H 6.934376 5.214799 7.774878 6.282927 7.495167 39 H 8.815335 7.018253 9.696787 8.090657 9.378238 40 H 11.126208 10.208075 12.358850 11.536321 12.551054 41 H 11.224217 9.494975 12.156481 10.573953 11.864480 42 H 9.154304 8.433570 10.255821 9.616192 10.469746 43 H 2.921024 4.307780 4.254800 5.307922 5.290331 44 H 9.644641 8.103576 10.338569 8.912539 10.006129 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282742 3.277211 0.000000 34 H 9.915851 2.613040 1.778631 0.000000 35 H 8.253175 3.057151 4.231619 4.726587 0.000000 36 H 9.984721 2.502766 4.713978 4.540449 1.774279 37 H 9.057415 2.480725 4.851978 4.875154 1.772862 38 H 8.660194 4.038193 2.586021 3.467530 3.459952 39 H 10.528907 4.291892 4.529120 4.591821 3.529983 40 H 13.912165 4.480254 6.133127 4.639567 6.470640 41 H 13.013098 5.771304 6.598839 6.124995 5.566018 42 H 11.739045 4.899330 3.588771 2.548361 6.825086 43 H 6.630670 5.153878 4.677154 5.364083 5.908648 44 H 10.977111 6.968153 4.766740 5.188991 7.119653 45 H 4.581282 6.841827 5.931444 7.069512 6.667510 46 H 4.598915 5.560683 4.360189 5.905391 3.838085 47 H 2.670947 8.953420 7.691469 9.091734 8.164375 48 H 2.672875 8.037527 6.577153 8.241443 6.090508 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128709 4.680008 2.435970 0.000000 40 H 4.990801 6.172180 6.056492 4.945695 0.000000 41 H 4.505572 6.271619 4.790543 2.501493 4.290932 42 H 6.420813 7.176790 4.530118 5.371947 4.624094 43 H 6.813193 5.588193 6.670866 8.347798 9.325428 44 H 7.261056 8.340702 3.696198 4.694893 7.081784 45 H 7.979214 6.701720 7.471954 9.321992 11.165783 46 H 5.535901 4.965265 4.288103 5.996064 9.448517 47 H 9.713294 8.508972 8.810409 10.755613 13.263513 48 H 7.846781 7.236295 6.354727 8.060406 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240440 0.000000 43 H 10.477865 7.589866 0.000000 44 H 5.812864 4.161989 9.319735 0.000000 45 H 11.661209 9.215374 2.264163 10.139462 0.000000 46 H 8.474614 7.866777 4.773334 7.333033 4.286455 47 H 13.207983 11.078389 4.708018 11.277671 2.455119 48 H 10.516640 10.006913 6.327838 8.855414 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993397530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3486 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3452 3148. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000001105 -0.000000659 2 9 0.000000072 -0.000000841 -0.000000268 3 9 0.000000005 0.000000187 -0.000000068 4 8 -0.000000054 0.000000452 0.000000106 5 7 -0.000000029 -0.000000509 0.000001028 6 7 0.000000106 0.000000070 -0.000000676 7 7 -0.000000021 0.000000005 0.000001252 8 7 -0.000000607 -0.000000546 0.000001432 9 7 -0.000000083 0.000001000 0.000000008 10 6 -0.000000017 0.000000054 -0.000000140 11 6 -0.000000007 -0.000000261 -0.000000447 12 6 -0.000000086 -0.000000356 0.000000535 13 6 -0.000000080 0.000000019 0.000000025 14 6 0.000000113 0.000000336 -0.000000897 15 6 0.000000005 -0.000000228 -0.000000449 16 6 -0.000000098 -0.000000377 -0.000000193 17 6 -0.000000019 0.000000485 0.000000166 18 6 -0.000000035 -0.000000342 -0.000000363 19 6 0.000000387 -0.000000328 0.000000090 20 6 -0.000000013 0.000000609 0.000000041 21 6 0.000000134 -0.000000662 0.000001220 22 6 0.000000161 -0.000000847 -0.000000524 23 6 -0.000000147 0.000000172 -0.000000165 24 6 0.000000029 0.000000051 -0.000000402 25 6 -0.000000134 0.000000328 0.000001777 26 6 0.000000046 -0.000000285 -0.000000225 27 6 -0.000000038 0.000000425 -0.000000263 28 6 0.000000154 -0.000000075 0.000000052 29 6 -0.000000353 0.000000765 -0.000000305 30 6 -0.000000124 0.000000524 -0.000000232 31 6 0.000000093 0.000000923 -0.000000088 32 1 0.000000165 -0.000000424 -0.000000744 33 1 0.000000011 -0.000000470 0.000000455 34 1 0.000000114 -0.000000814 0.000000248 35 1 0.000000016 0.000000631 -0.000000802 36 1 0.000000099 0.000000475 -0.000000894 37 1 0.000000106 0.000000260 -0.000001284 38 1 -0.000000142 0.000000400 0.000000559 39 1 -0.000000126 0.000000843 0.000000161 40 1 0.000000053 -0.000000673 -0.000000246 41 1 -0.000000147 0.000000951 0.000000101 42 1 0.000000035 -0.000001060 0.000000981 43 1 0.000000145 -0.000001154 -0.000000690 44 1 -0.000000232 0.000000281 0.000001891 45 1 0.000000164 -0.000000536 -0.000000662 46 1 0.000000008 0.000000646 -0.000000101 47 1 0.000000112 -0.000000126 -0.000000372 48 1 -0.000000122 0.000001126 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000089 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -5.46D-12 DEPred=-1.53D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.73923599D-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: 0.29346 0.70654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 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-3.14024 D97 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 -0.00000 0.00000 -0.00000 -3.13489 D102 0.01527 -0.00000 -0.00001 0.00000 -0.00001 0.01527 D103 0.00576 0.00000 -0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 -0.00000 -0.00000 -0.00000 -3.12727 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 -0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 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 0.000014 0.000004 NO Predicted change in Energy=-4.536820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759753 2.566660 2 9 0 -3.543445 -1.055013 1.754648 3 9 0 -7.013408 -1.082249 -1.381406 4 8 0 -0.862330 0.244484 -1.287212 5 7 0 -2.099023 2.037831 0.691488 6 7 0 1.536900 -1.035411 0.247049 7 7 0 -1.809545 2.731374 -0.433512 8 7 0 -3.459852 3.749813 0.707989 9 7 0 8.612171 1.017434 -1.643657 10 6 0 -1.548991 -0.227375 -0.153785 11 6 0 -0.892899 -1.582426 0.254264 12 6 0 -1.400884 0.801085 0.990620 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803451 -2.536940 -0.940218 15 6 0 0.470511 -1.411109 0.874465 16 6 0 -3.957856 -0.859281 0.478597 17 6 0 -3.517294 -0.278521 -1.772413 18 6 0 2.641098 -0.992004 1.073309 19 6 0 -5.295856 -1.076200 0.211073 20 6 0 -4.853218 -0.484075 -2.093819 21 6 0 -3.086821 2.660103 1.352027 22 6 0 2.395867 -1.350556 2.367404 23 6 0 -5.720541 -0.879296 -1.091547 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652980 3.745243 -0.378277 26 6 0 5.119434 -0.637617 1.247376 27 6 0 3.985960 -0.089394 -0.805813 28 6 0 6.322549 -0.229840 0.699579 29 6 0 5.185193 0.320014 -1.363232 30 6 0 6.361199 0.252943 -0.611904 31 6 0 7.606799 0.676021 -1.183746 32 1 0 -1.543583 -2.021501 1.015016 33 1 0 -0.341147 1.025302 1.121045 34 1 0 -1.805787 0.414220 1.924124 35 1 0 -0.140026 -2.123280 -1.698992 36 1 0 -1.788612 -2.697625 -1.382202 37 1 0 -0.408848 -3.503376 -0.619126 38 1 0 -1.035536 1.201920 -1.363734 39 1 0 -2.814125 0.022697 -2.538476 40 1 0 -5.978577 -1.386714 0.991354 41 1 0 -5.223748 -0.343238 -3.101749 42 1 0 -3.491591 2.291177 2.283627 43 1 0 3.081603 -1.391271 3.199715 44 1 0 -2.680970 4.504533 -1.146548 45 1 0 5.108592 -1.019327 2.261961 46 1 0 3.068366 -0.041350 -1.378744 47 1 0 7.236031 -0.286036 1.280181 48 1 0 5.216747 0.693636 -2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629867 4.257932 6.293238 0.000000 5 N 5.098631 3.575242 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122242 4.781452 7 N 5.972412 4.704380 6.520922 2.794753 1.352932 8 N 7.172578 4.918215 6.351547 4.797424 2.187009 9 N 9.349651 12.790721 15.768202 9.512660 11.010168 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390540 3.840854 12 C 3.691033 2.935883 6.377608 2.405901 1.451351 13 C 5.018815 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118978 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304785 16 C 5.218957 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222280 9.962091 4.401700 5.638655 19 C 6.514867 2.335384 2.342224 4.862634 4.488622 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970964 3.764664 6.074121 4.212975 1.341372 22 C 1.717605 5.978147 10.132129 5.149390 5.873151 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597605 11.121871 5.186148 6.576430 25 C 7.105465 5.327735 6.582118 4.035827 2.089622 26 C 4.709789 8.687751 12.422320 6.556199 7.718364 27 C 4.970125 8.011263 11.059077 4.883558 6.617705 28 C 6.082374 9.956501 13.524232 7.469592 8.721540 29 C 6.287467 9.370219 12.278947 6.048473 7.760964 30 C 6.764312 10.267098 13.463097 7.255032 8.744142 31 C 8.194885 11.660128 14.726882 8.480748 9.978678 32 H 2.772960 2.341069 6.045165 3.301370 4.109910 33 H 3.318807 3.870902 7.431225 2.584765 2.073611 34 H 3.408564 2.281847 6.347068 3.351357 2.059489 35 H 4.370559 4.965087 6.959022 2.509500 5.183329 36 H 4.781765 3.951891 5.468814 3.085940 5.178908 37 H 3.809006 4.631952 7.075530 3.833854 5.939644 38 H 5.231713 4.594307 6.399429 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460957 42 H 5.864608 3.388141 6.100465 4.883938 2.130337 43 H 2.453821 6.789150 11.090150 6.193772 6.699913 44 H 8.045489 6.330036 7.073705 4.634140 3.130760 45 H 4.441693 8.666971 12.657842 7.060153 7.985131 46 H 4.893056 7.386590 10.135366 3.942138 5.942286 47 H 6.784520 10.817280 14.517731 8.512133 9.637954 48 H 7.108816 9.843580 12.398715 6.192870 8.047538 6 7 8 9 10 6 N 0.000000 7 N 5.084342 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630814 12.598805 0.000000 10 C 3.215014 2.983342 4.495782 10.344974 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559847 12 C 3.543471 2.433346 3.607524 10.356037 1.545744 13 C 4.661412 3.415423 4.392579 11.794261 1.534859 14 C 3.023480 5.387403 7.021133 10.088723 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556739 16 C 5.502452 4.282521 4.641592 12.885325 2.569405 17 C 5.495088 3.710597 4.731085 12.199180 2.548880 18 C 1.379797 5.995187 7.735623 6.861010 4.432523 19 C 6.832973 5.202642 5.187315 14.186492 3.859096 20 C 6.827683 4.728602 5.264731 13.556323 3.840253 21 C 6.021345 2.196512 1.319623 12.187654 3.601377 22 C 2.309339 6.495596 7.940835 7.767782 4.814544 23 C 7.381508 5.363380 5.456894 14.468208 4.325069 24 C 2.456619 6.692314 8.566939 5.386746 5.534373 25 C 6.387549 1.319986 1.353158 11.659578 4.129271 26 C 3.740781 7.885824 9.651146 4.826643 6.826378 27 C 2.828668 6.456254 8.513003 4.829998 5.574932 28 C 4.874029 8.728323 10.560922 3.505542 7.917662 29 C 4.211914 7.456902 9.528393 3.508449 6.863791 30 C 5.066707 8.540228 10.508247 2.591493 7.937990 31 C 6.466827 9.667205 11.640344 1.157089 9.257723 32 H 3.324383 4.975820 6.088876 10.928999 2.141264 33 H 2.921895 2.735603 4.161718 9.370461 2.157146 34 H 4.010931 3.305702 3.916771 11.028453 2.189815 35 H 2.789734 5.287381 7.162961 9.298823 2.822641 36 H 4.059119 5.511305 6.980787 11.047458 2.769218 37 H 3.259915 6.392848 7.979887 10.142297 3.499807 38 H 3.770637 1.950290 4.081801 9.653531 1.941776 39 H 5.273535 3.574491 4.984765 11.504367 2.711061 40 H 7.560410 6.030732 5.727842 15.020425 4.719814 41 H 7.576274 5.313146 5.863318 13.978917 4.712511 42 H 6.363927 3.225817 2.147385 12.788551 4.007215 43 H 3.351265 7.356621 8.685049 7.736103 5.834640 44 H 7.100952 2.100451 2.148387 11.829710 4.965672 45 H 4.100867 8.318290 9.928633 5.628260 7.126460 46 H 2.444739 5.689945 7.832305 5.650219 4.780703 47 H 5.840292 9.688341 11.446283 3.484483 8.901478 48 H 4.840820 7.570397 9.703646 3.489457 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873273 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422626 5.905070 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900758 2.535537 3.615899 6.121881 5.427471 22 C 3.916006 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939408 5.530792 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157395 26 C 6.166610 6.682090 8.333412 6.593448 4.727561 27 C 5.211159 5.747887 7.034559 5.380242 4.114444 28 C 7.354623 7.797366 9.430516 7.667562 5.972632 29 C 6.571055 7.010595 8.300525 6.648682 5.498391 30 C 7.532646 7.944713 9.420310 7.695677 6.299093 31 C 8.911415 9.267246 10.721582 9.006371 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162071 4.168414 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416014 2.742486 3.769921 3.755746 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086876 2.874596 3.923979 6.397655 5.602759 43 H 4.950645 5.457034 7.195035 5.791825 3.496425 44 H 6.496963 4.463366 5.019268 7.290404 7.000796 45 H 6.353410 6.877753 8.607184 6.892702 4.856999 46 H 4.553378 5.128136 6.179805 4.627228 3.701627 47 H 8.295338 8.709878 10.418296 8.638866 6.870419 48 H 7.031987 7.427468 8.542417 6.982340 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729296 4.310794 6.798869 4.487937 4.987973 22 C 6.646709 7.297453 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249584 9.165303 25 C 4.861952 4.345265 7.250922 5.529778 5.066681 26 C 9.112483 9.156480 2.509589 10.475903 10.518600 27 C 8.083727 7.567622 2.480818 9.389354 8.941242 28 C 10.302026 10.145719 3.778048 11.659429 11.522390 29 C 9.400979 8.732636 3.759061 10.690193 10.097030 30 C 10.435954 9.960615 4.269542 11.761413 11.335891 31 C 11.783963 11.180479 5.703928 13.095584 12.546955 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600776 5.458343 5.742156 34 H 2.888383 4.132013 4.740900 4.163710 5.122269 35 H 4.573336 3.848955 4.086574 5.597080 5.005702 36 H 3.398190 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625169 4.298080 5.519353 5.571653 38 H 4.022770 2.918534 4.926471 5.081355 4.236779 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660728 4.801612 7.060738 4.346273 5.358926 43 H 7.565810 8.337008 2.207954 8.900173 9.581540 44 H 5.748220 4.895789 7.966435 6.310732 5.522879 45 H 9.241563 9.551485 2.739009 10.604806 10.885631 46 H 7.313448 6.601677 2.664370 8.576634 7.966105 47 H 11.237182 11.178210 4.653450 12.602204 12.552810 48 H 9.734364 8.808973 4.626269 10.970964 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868496 0.000000 23 C 5.043301 8.835299 0.000000 24 C 7.775668 2.538228 9.791867 0.000000 25 C 2.087989 7.680936 5.595091 7.925376 0.000000 26 C 8.844689 3.029944 11.092070 1.398755 9.069874 27 C 7.889248 3.766727 9.742780 1.398227 7.678721 28 C 9.864770 4.410949 12.192864 2.419302 9.875382 29 C 9.015257 4.948615 10.974843 2.418631 8.610417 30 C 9.945678 5.212614 12.144153 2.795255 9.669858 31 C 11.167821 6.623556 13.418103 4.229659 10.739272 32 H 4.940908 4.218813 4.815518 5.690457 6.035508 33 H 3.203849 3.832670 6.120534 4.605627 3.871772 34 H 2.648081 4.578736 5.108106 5.994942 4.136968 35 H 6.393204 4.854218 5.749663 4.886784 6.519109 36 H 6.153585 5.777890 4.341758 6.391555 6.577655 37 H 7.003245 4.628221 5.943320 5.360818 7.591877 38 H 3.702624 5.675478 5.133694 5.598717 3.171079 39 H 4.708109 7.286804 3.369636 7.427933 4.306945 40 H 4.986890 8.486822 2.159289 9.959133 6.266775 41 H 5.781232 9.433179 2.138943 9.846517 5.544532 42 H 1.080659 6.923250 5.139253 8.155117 3.146952 43 H 7.607696 1.079181 9.805855 2.942459 8.489479 44 H 3.132014 8.509066 6.182849 8.500621 1.080530 45 H 9.029450 2.734905 11.337360 2.159061 9.482298 46 H 7.255432 4.024911 8.833432 2.140989 6.933471 47 H 10.735277 5.073701 13.185212 3.402323 10.807138 48 H 9.313756 5.888652 11.124707 3.401640 8.674835 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073758 7.511004 8.384840 33 H 5.709571 4.866126 6.793957 6.099958 6.965708 34 H 7.037260 6.422657 8.245251 7.725890 8.553193 35 H 6.208881 4.685960 7.148646 5.868592 7.006720 36 H 7.673292 6.362451 8.730104 7.598715 8.701646 37 H 6.500639 5.568166 7.600443 6.816546 7.742320 38 H 6.934367 5.214805 7.774870 6.282931 7.495165 39 H 8.815330 7.018251 9.696782 8.090654 9.378234 40 H 11.126209 10.208078 12.358851 11.536323 12.551055 41 H 11.224213 9.494972 12.156477 10.573949 11.864475 42 H 9.154310 8.433595 10.255831 9.616217 10.469764 43 H 2.921022 4.307783 4.254800 5.307925 5.290333 44 H 9.644630 8.103593 10.338560 8.912557 10.006132 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282747 3.277210 0.000000 34 H 9.915854 2.613037 1.778631 0.000000 35 H 8.253173 3.057151 4.231622 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540447 1.774279 37 H 9.057414 2.480725 4.851979 4.875152 1.772862 38 H 8.660192 4.038193 2.586019 3.467530 3.459955 39 H 10.528902 4.291891 4.529121 4.591823 3.529979 40 H 13.912167 4.480255 6.133129 4.639569 6.470639 41 H 13.013092 5.771303 6.598840 6.124998 5.566013 42 H 11.739065 4.899316 3.588779 2.548362 6.825076 43 H 6.630673 5.153877 4.677169 5.364095 5.908643 44 H 10.977116 6.968150 4.766739 5.188991 7.119655 45 H 4.581281 6.841831 5.931429 7.069500 6.667522 46 H 4.598915 5.560680 4.360215 5.905409 3.838069 47 H 2.670947 8.953422 7.691460 9.091727 8.164383 48 H 2.672875 8.037525 6.577172 8.241457 6.090496 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804891 0.000000 39 H 3.128706 4.680005 2.435973 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505568 6.271614 4.790546 2.501493 4.290932 42 H 6.420793 7.176776 4.530113 5.371931 4.624063 43 H 6.813187 5.588182 6.670872 8.347799 9.325436 44 H 7.261055 8.340702 3.696197 4.694895 7.081781 45 H 7.979225 6.701739 7.471941 9.321988 11.165784 46 H 5.535888 4.965245 4.288119 5.996064 9.448521 47 H 9.713302 8.508985 8.810398 10.755607 13.263513 48 H 7.846770 7.236281 6.354737 8.060403 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240416 0.000000 43 H 10.477867 7.589896 0.000000 44 H 5.812866 4.161989 9.319751 0.000000 45 H 11.661206 9.215370 2.264157 10.139440 0.000000 46 H 8.474612 7.866809 4.773337 7.333065 4.286455 47 H 13.207978 11.078393 4.708017 11.277654 2.455118 48 H 10.516635 10.006945 6.327842 8.855443 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992151195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2789 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3514. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000000926 -0.000000710 2 9 0.000000130 -0.000000850 -0.000000201 3 9 -0.000000006 0.000000211 -0.000000065 4 8 -0.000000069 0.000000436 0.000000188 5 7 -0.000000037 -0.000000363 0.000000838 6 7 0.000000049 -0.000000093 -0.000000366 7 7 -0.000000204 0.000000136 0.000001179 8 7 -0.000000055 -0.000000368 0.000001693 9 7 -0.000000149 0.000001033 0.000000061 10 6 0.000000009 -0.000000036 0.000000072 11 6 0.000000106 -0.000000121 -0.000000553 12 6 0.000000030 -0.000000495 0.000000385 13 6 0.000000038 0.000000057 -0.000000044 14 6 0.000000071 0.000000321 -0.000000916 15 6 0.000000079 -0.000000343 -0.000000548 16 6 0.000000076 -0.000000386 -0.000000072 17 6 -0.000000101 0.000000528 0.000000055 18 6 0.000000136 -0.000000257 -0.000000512 19 6 -0.000000031 -0.000000335 -0.000000210 20 6 -0.000000096 0.000000571 0.000000092 21 6 -0.000000127 -0.000000679 0.000001244 22 6 0.000000194 -0.000000802 -0.000000607 23 6 0.000000025 0.000000156 -0.000000052 24 6 0.000000050 -0.000000032 -0.000000336 25 6 -0.000000188 -0.000000097 0.000001541 26 6 0.000000046 -0.000000255 -0.000000502 27 6 -0.000000051 0.000000498 -0.000000114 28 6 0.000000012 0.000000009 -0.000000347 29 6 -0.000000080 0.000000772 -0.000000058 30 6 -0.000000058 0.000000520 -0.000000117 31 6 -0.000000024 0.000000819 -0.000000073 32 1 0.000000137 -0.000000481 -0.000000673 33 1 -0.000000002 -0.000000447 0.000000455 34 1 0.000000044 -0.000000842 0.000000287 35 1 0.000000019 0.000000649 -0.000000778 36 1 0.000000053 0.000000443 -0.000000938 37 1 0.000000134 0.000000215 -0.000001311 38 1 -0.000000119 0.000000505 0.000000547 39 1 -0.000000117 0.000000851 0.000000177 40 1 0.000000116 -0.000000668 -0.000000230 41 1 -0.000000118 0.000000957 0.000000151 42 1 -0.000000025 -0.000001057 0.000001114 43 1 0.000000219 -0.000001092 -0.000000623 44 1 -0.000000274 0.000000327 0.000001909 45 1 0.000000146 -0.000000672 -0.000000576 46 1 -0.000000069 0.000000684 -0.000000122 47 1 0.000000076 -0.000000176 -0.000000404 48 1 -0.000000135 0.000001179 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.27D-11 DEPred=-4.54D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.33998842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77304 0.22696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 -0.00000 0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 -0.00000 0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 -0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 0.00000 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D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000003 0.000004 YES Predicted change in Energy=-3.020210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759748 2.566662 2 9 0 -3.543445 -1.055015 1.754648 3 9 0 -7.013408 -1.082250 -1.381406 4 8 0 -0.862331 0.244483 -1.287212 5 7 0 -2.099023 2.037831 0.691487 6 7 0 1.536901 -1.035413 0.247049 7 7 0 -1.809546 2.731373 -0.433514 8 7 0 -3.459850 3.749814 0.707989 9 7 0 8.612172 1.017434 -1.643657 10 6 0 -1.548991 -0.227375 -0.153785 11 6 0 -0.892899 -1.582426 0.254264 12 6 0 -1.400884 0.801085 0.990619 13 6 0 -3.031320 -0.457727 -0.478490 14 6 0 -0.803450 -2.536941 -0.940218 15 6 0 0.470511 -1.411109 0.874465 16 6 0 -3.957856 -0.859282 0.478597 17 6 0 -3.517294 -0.278522 -1.772413 18 6 0 2.641098 -0.992003 1.073309 19 6 0 -5.295856 -1.076201 0.211073 20 6 0 -4.853219 -0.484076 -2.093819 21 6 0 -3.086819 2.660105 1.352028 22 6 0 2.395866 -1.350552 2.367406 23 6 0 -5.720541 -0.879297 -1.091546 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652980 3.745242 -0.378279 26 6 0 5.119434 -0.637623 1.247375 27 6 0 3.985959 -0.089389 -0.805811 28 6 0 6.322549 -0.229845 0.699578 29 6 0 5.185192 0.320019 -1.363230 30 6 0 6.361199 0.252943 -0.611904 31 6 0 7.606799 0.676021 -1.183745 32 1 0 -1.543583 -2.021501 1.015016 33 1 0 -0.341147 1.025302 1.121045 34 1 0 -1.805788 0.414220 1.924123 35 1 0 -0.140026 -2.123280 -1.698992 36 1 0 -1.788612 -2.697626 -1.382202 37 1 0 -0.408847 -3.503376 -0.619126 38 1 0 -1.035537 1.201918 -1.363734 39 1 0 -2.814126 0.022697 -2.538476 40 1 0 -5.978577 -1.386716 0.991354 41 1 0 -5.223749 -0.343239 -3.101749 42 1 0 -3.491587 2.291181 2.283629 43 1 0 3.081602 -1.391264 3.199716 44 1 0 -2.680971 4.504532 -1.146550 45 1 0 5.108593 -1.019337 2.261957 46 1 0 3.068365 -0.041341 -1.378741 47 1 0 7.236032 -0.286045 1.280178 48 1 0 5.216746 0.693645 -2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415993 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098628 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122243 4.781453 7 N 5.972409 4.704380 6.520920 2.794752 1.352932 8 N 7.172574 4.918218 6.351551 4.797424 2.187009 9 N 9.349651 12.790721 15.768202 9.512660 11.010168 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691030 2.935884 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118978 6.393306 2.803603 5.026878 15 C 1.748576 4.124726 7.823436 3.031550 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448745 17 C 6.256457 3.611619 3.608557 2.749142 3.667122 18 C 2.536731 6.222280 9.962091 4.401700 5.638655 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970960 3.764668 6.074124 4.212975 1.341372 22 C 1.717605 5.978146 10.132128 5.149389 5.873148 23 C 7.476086 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597605 11.121871 5.186148 6.576430 25 C 7.105462 5.327736 6.582119 4.035827 2.089622 26 C 4.709789 8.687751 12.422321 6.556199 7.718367 27 C 4.970125 8.011262 11.059077 4.883558 6.617702 28 C 6.082374 9.956502 13.524232 7.469593 8.721543 29 C 6.287467 9.370218 12.278947 6.048472 7.760962 30 C 6.764312 10.267098 13.463098 7.255032 8.744142 31 C 8.194885 11.660128 14.726882 8.480748 9.978678 32 H 2.772961 2.341069 6.045165 3.301370 4.109910 33 H 3.318803 3.870902 7.431225 2.584765 2.073611 34 H 3.408562 2.281847 6.347067 3.351357 2.059488 35 H 4.370561 4.965086 6.959022 2.509499 5.183329 36 H 4.781766 3.951891 5.468815 3.085940 5.178908 37 H 3.809008 4.631952 7.075532 3.833853 5.939644 38 H 5.231711 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910531 2.573424 2.606446 5.833408 5.183471 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864604 3.388146 6.100470 4.883940 2.130337 43 H 2.453821 6.789149 11.090149 6.193771 6.699910 44 H 8.045487 6.330037 7.073705 4.634140 3.130760 45 H 4.441693 8.666972 12.657842 7.060154 7.985135 46 H 4.893056 7.386589 10.135366 3.942136 5.942281 47 H 6.784520 10.817281 14.517732 8.512135 9.637957 48 H 7.108816 9.843579 12.398715 6.192869 8.047534 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630815 12.598803 0.000000 10 C 3.215015 2.983341 4.495784 10.344975 0.000000 11 C 2.490622 4.463422 5.935309 10.035324 1.559847 12 C 3.543472 2.433346 3.607524 10.356037 1.545744 13 C 4.661412 3.415422 4.392581 11.794261 1.534859 14 C 3.023480 5.387402 7.021135 10.088723 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282521 4.641595 12.885326 2.569405 17 C 5.495088 3.710595 4.731087 12.199181 2.548880 18 C 1.379797 5.995187 7.735622 6.861010 4.432523 19 C 6.832973 5.202641 5.187319 14.186493 3.859096 20 C 6.827683 4.728600 5.264734 13.556324 3.840253 21 C 6.021346 2.196512 1.319623 12.187652 3.601378 22 C 2.309339 6.495595 7.940832 7.767781 4.814543 23 C 7.381509 5.363378 5.456897 14.468209 4.325069 24 C 2.456619 6.692315 8.566938 5.386746 5.534373 25 C 6.387550 1.319986 1.353158 11.659578 4.129271 26 C 3.740780 7.885828 9.651148 4.826644 6.826379 27 C 2.828669 6.456252 8.512999 4.829998 5.574931 28 C 4.874029 8.728327 10.560923 3.505542 7.917663 29 C 4.211915 7.456900 9.528389 3.508449 6.863791 30 C 5.066707 8.540229 10.508246 2.591493 7.937991 31 C 6.466827 9.667206 11.640343 1.157089 9.257724 32 H 3.324383 4.975820 6.088878 10.928999 2.141265 33 H 2.921896 2.735603 4.161717 9.370462 2.157146 34 H 4.010932 3.305702 3.916771 11.028454 2.189815 35 H 2.789733 5.287379 7.162962 9.298823 2.822641 36 H 4.059119 5.511304 6.980790 11.047458 2.769218 37 H 3.259913 6.392847 7.979888 10.142296 3.499807 38 H 3.770638 1.950290 4.081801 9.653532 1.941776 39 H 5.273535 3.574489 4.984767 11.504368 2.711061 40 H 7.560410 6.030731 5.727846 15.020425 4.719814 41 H 7.576274 5.313143 5.863321 13.978918 4.712511 42 H 6.363927 3.225817 2.147385 12.788549 4.007217 43 H 3.351265 7.356618 8.685044 7.736103 5.834638 44 H 7.100954 2.100451 2.148387 11.829710 4.965673 45 H 4.100866 8.318296 9.928637 5.628261 7.126461 46 H 2.444740 5.689940 7.832298 5.650219 4.780701 47 H 5.840292 9.688346 11.446286 3.484483 8.901479 48 H 4.840820 7.570393 9.703640 3.489457 7.181962 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844197 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918466 18 C 3.675400 4.422625 5.905070 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733287 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615902 6.121882 5.427470 22 C 3.916007 4.576068 6.192787 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530792 7.036632 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166609 6.682092 8.333412 6.593446 4.727561 27 C 5.211159 5.747886 7.034559 5.380243 4.114444 28 C 7.354622 7.797368 9.430516 7.667561 5.972632 29 C 6.571056 7.010594 8.300525 6.648683 5.498391 30 C 7.532646 7.944714 9.420311 7.695676 6.299093 31 C 8.911415 9.267247 10.721583 9.006371 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416015 2.742486 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617355 5.715877 3.420722 5.387354 7.026750 42 H 5.086878 2.874596 3.923982 6.397658 5.602759 43 H 4.950645 5.457031 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353409 6.877756 8.607185 6.892699 4.856998 46 H 4.553379 5.128132 6.179804 4.627231 3.701628 47 H 8.295337 8.709881 10.418297 8.638863 6.870419 48 H 7.031988 7.427466 8.542417 6.982342 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729299 4.310796 6.798867 4.487940 4.987975 22 C 6.646708 7.297452 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249584 9.165304 25 C 4.861953 4.345265 7.250921 5.529779 5.066681 26 C 9.112483 9.156481 2.509589 10.475903 10.518600 27 C 8.083727 7.567622 2.480818 9.389353 8.941242 28 C 10.302027 10.145720 3.778048 11.659430 11.522391 29 C 9.400979 8.732637 3.759061 10.690193 10.097030 30 C 10.435954 9.960616 4.269542 11.761414 11.335891 31 C 11.783963 11.180480 5.703928 13.095584 12.546956 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600775 5.458343 5.742156 34 H 2.888382 4.132013 4.740900 4.163709 5.122268 35 H 4.573336 3.848956 4.086574 5.597080 5.005703 36 H 3.398190 2.998779 5.344250 4.179510 3.846820 37 H 4.559790 4.625170 4.298080 5.519353 5.571654 38 H 4.022770 2.918534 4.926471 5.081355 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660733 4.801615 7.060736 4.346278 5.358930 43 H 7.565809 8.337008 2.207954 8.900172 9.581539 44 H 5.748220 4.895788 7.966435 6.310733 5.522878 45 H 9.241563 9.551486 2.739008 10.604807 10.885632 46 H 7.313447 6.601677 2.664370 8.576633 7.966105 47 H 11.237182 11.178211 4.653450 12.602205 12.552811 48 H 9.734364 8.808973 4.626269 10.970964 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775667 2.538228 9.791867 0.000000 25 C 2.087989 7.680934 5.595092 7.925376 0.000000 26 C 8.844690 3.029944 11.092070 1.398755 9.069877 27 C 7.889244 3.766727 9.742780 1.398227 7.678717 28 C 9.864771 4.410949 12.192865 2.419302 9.875385 29 C 9.015253 4.948615 10.974843 2.418631 8.610414 30 C 9.945677 5.212614 12.144154 2.795255 9.669858 31 C 11.167820 6.623556 13.418104 4.229659 10.739272 32 H 4.940910 4.218814 4.815519 5.690457 6.035509 33 H 3.203848 3.832667 6.120534 4.605627 3.871772 34 H 2.648081 4.578735 5.108106 5.994942 4.136968 35 H 6.393205 4.854219 5.749664 4.886784 6.519108 36 H 6.153587 5.777891 4.341759 6.391555 6.577655 37 H 7.003247 4.628222 5.943321 5.360817 7.591877 38 H 3.702624 5.675477 5.133693 5.598717 3.171079 39 H 4.708110 7.286803 3.369636 7.427934 4.306944 40 H 4.986893 8.486821 2.159289 9.959133 6.266776 41 H 5.781234 9.433179 2.138943 9.846517 5.544531 42 H 1.080659 6.923247 5.139258 8.155116 3.146953 43 H 7.607691 1.079181 9.805854 2.942459 8.489475 44 H 3.132014 8.509064 6.182849 8.500621 1.080530 45 H 9.029454 2.734906 11.337361 2.159061 9.482304 46 H 7.255425 4.024910 8.833432 2.140989 6.933464 47 H 10.735279 5.073701 13.185212 3.402323 10.807142 48 H 9.313751 5.888652 11.124708 3.401640 8.674830 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709573 4.866124 6.793959 6.099957 6.965709 34 H 7.037262 6.422655 8.245253 7.725889 8.553193 35 H 6.208879 4.685962 7.148644 5.868593 7.006720 36 H 7.673291 6.362453 8.730102 7.598716 8.701646 37 H 6.500636 5.568167 7.600440 6.816547 7.742319 38 H 6.934369 5.214804 7.774873 6.282931 7.495166 39 H 8.815331 7.018251 9.696783 8.090654 9.378234 40 H 11.126210 10.208078 12.358851 11.536323 12.551055 41 H 11.224214 9.494972 12.156478 10.573949 11.864476 42 H 9.154311 8.433591 10.255831 9.616213 10.469762 43 H 2.921023 4.307783 4.254800 5.307924 5.290333 44 H 9.644633 8.103590 10.338563 8.912554 10.006133 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282748 3.277210 0.000000 34 H 9.915855 2.613038 1.778631 0.000000 35 H 8.253173 3.057151 4.231622 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540448 1.774279 37 H 9.057414 2.480725 4.851979 4.875153 1.772862 38 H 8.660193 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291892 4.529121 4.591822 3.529980 40 H 13.912167 4.480255 6.133128 4.639569 6.470639 41 H 13.013093 5.771304 6.598840 6.124998 5.566014 42 H 11.739063 4.899319 3.588777 2.548361 6.825078 43 H 6.630672 5.153877 4.677166 5.364093 5.908644 44 H 10.977117 6.968151 4.766739 5.188992 7.119654 45 H 4.581282 6.841830 5.931433 7.069503 6.667519 46 H 4.598915 5.560681 4.360210 5.905405 3.838072 47 H 2.670947 8.953422 7.691463 9.091730 8.164381 48 H 2.672875 8.037525 6.577169 8.241455 6.090498 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128707 4.680006 2.435972 0.000000 40 H 4.990798 6.172178 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790545 2.501493 4.290932 42 H 6.420797 7.176779 4.530114 5.371934 4.624069 43 H 6.813189 5.588185 6.670871 8.347799 9.325435 44 H 7.261055 8.340702 3.696197 4.694894 7.081782 45 H 7.979222 6.701734 7.471944 9.321989 11.165784 46 H 5.535890 4.965249 4.288115 5.996064 9.448521 47 H 9.713300 8.508981 8.810401 10.755609 13.263514 48 H 7.846772 7.236283 6.354736 8.060404 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240420 0.000000 43 H 10.477866 7.589890 0.000000 44 H 5.812865 4.161989 9.319747 0.000000 45 H 11.661207 9.215373 2.264158 10.139446 0.000000 46 H 8.474612 7.866803 4.773336 7.333058 4.286455 47 H 13.207979 11.078395 4.708017 11.277659 2.455118 48 H 10.516636 10.006940 6.327841 8.855438 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992173811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3648 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3557 3044. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000001012 -0.000000695 2 9 0.000000134 -0.000000847 -0.000000203 3 9 0.000000029 0.000000208 -0.000000056 4 8 -0.000000082 0.000000423 0.000000172 5 7 0.000000043 -0.000000358 0.000000760 6 7 0.000000071 0.000000023 -0.000000347 7 7 -0.000000164 0.000000227 0.000001172 8 7 -0.000000223 -0.000000424 0.000001610 9 7 -0.000000127 0.000001026 0.000000044 10 6 0.000000027 -0.000000032 0.000000071 11 6 0.000000112 -0.000000113 -0.000000501 12 6 0.000000044 -0.000000528 0.000000415 13 6 0.000000105 0.000000087 -0.000000073 14 6 0.000000082 0.000000314 -0.000000917 15 6 0.000000101 -0.000000328 -0.000000536 16 6 0.000000028 -0.000000403 0.000000004 17 6 -0.000000133 0.000000522 0.000000009 18 6 0.000000134 -0.000000268 -0.000000608 19 6 -0.000000019 -0.000000333 -0.000000192 20 6 -0.000000100 0.000000563 0.000000115 21 6 -0.000000198 -0.000000618 0.000001297 22 6 0.000000193 -0.000000814 -0.000000629 23 6 -0.000000002 0.000000171 -0.000000117 24 6 0.000000023 -0.000000030 -0.000000333 25 6 -0.000000067 -0.000000149 0.000001629 26 6 0.000000004 -0.000000213 -0.000000469 27 6 -0.000000055 0.000000425 -0.000000103 28 6 0.000000027 0.000000012 -0.000000230 29 6 -0.000000149 0.000000739 -0.000000134 30 6 -0.000000067 0.000000511 -0.000000126 31 6 0.000000007 0.000000848 -0.000000079 32 1 0.000000132 -0.000000470 -0.000000687 33 1 -0.000000021 -0.000000450 0.000000452 34 1 0.000000047 -0.000000843 0.000000288 35 1 0.000000019 0.000000644 -0.000000784 36 1 0.000000052 0.000000447 -0.000000935 37 1 0.000000127 0.000000218 -0.000001304 38 1 -0.000000127 0.000000525 0.000000552 39 1 -0.000000116 0.000000845 0.000000177 40 1 0.000000110 -0.000000667 -0.000000226 41 1 -0.000000114 0.000000952 0.000000152 42 1 -0.000000031 -0.000001079 0.000001113 43 1 0.000000225 -0.000001118 -0.000000606 44 1 -0.000000268 0.000000319 0.000001913 45 1 0.000000152 -0.000000615 -0.000000579 46 1 -0.000000041 0.000000654 -0.000000130 47 1 0.000000080 -0.000000136 -0.000000391 48 1 -0.000000125 0.000001147 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000524 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 0.000000043 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= 6.82D-12 DEPred=-3.02D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.00487147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 -0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 -0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 -0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.849625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739667 -1.759774 2.566655 2 9 0 -3.543449 -1.055010 1.754648 3 9 0 -7.013404 -1.082246 -1.381415 4 8 0 -0.862329 0.244492 -1.287206 5 7 0 -2.099024 2.037832 0.691498 6 7 0 1.536900 -1.035404 0.247050 7 7 0 -1.809537 2.731384 -0.433494 8 7 0 -3.459872 3.749800 0.707988 9 7 0 8.612172 1.017424 -1.643667 10 6 0 -1.548990 -0.227370 -0.153781 11 6 0 -0.892898 -1.582421 0.254266 12 6 0 -1.400884 0.801086 0.990627 13 6 0 -3.031318 -0.457720 -0.478489 14 6 0 -0.803452 -2.536935 -0.940217 15 6 0 0.470512 -1.411108 0.874465 16 6 0 -3.957857 -0.859277 0.478596 17 6 0 -3.517289 -0.278515 -1.772413 18 6 0 2.641100 -0.992007 1.073307 19 6 0 -5.295856 -1.076196 0.211068 20 6 0 -4.853213 -0.484069 -2.093822 21 6 0 -3.086838 2.660091 1.352026 22 6 0 2.395873 -1.350574 2.367399 23 6 0 -5.720538 -0.879292 -1.091552 24 6 0 3.935183 -0.570503 0.506052 25 6 0 -2.652982 3.745245 -0.378265 26 6 0 5.119430 -0.637585 1.247385 27 6 0 3.985966 -0.089424 -0.805826 28 6 0 6.322545 -0.229810 0.699587 29 6 0 5.185198 0.319982 -1.363247 30 6 0 6.361200 0.252940 -0.611909 31 6 0 7.606800 0.676016 -1.183753 32 1 0 -1.543583 -2.021497 1.015018 33 1 0 -0.341148 1.025304 1.121055 34 1 0 -1.805788 0.414218 1.924130 35 1 0 -0.140028 -2.123276 -1.698991 36 1 0 -1.788615 -2.697618 -1.382200 37 1 0 -0.408852 -3.503371 -0.619126 38 1 0 -1.035532 1.201929 -1.363723 39 1 0 -2.814119 0.022704 -2.538474 40 1 0 -5.978579 -1.386711 0.991347 41 1 0 -5.223741 -0.343232 -3.101753 42 1 0 -3.491617 2.291155 2.283618 43 1 0 3.081612 -1.391305 3.199706 44 1 0 -2.680968 4.504539 -1.146532 45 1 0 5.108586 -1.019266 2.261980 46 1 0 3.068375 -0.041402 -1.378764 47 1 0 7.236024 -0.285982 1.280195 48 1 0 5.216755 0.693580 -2.380265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416008 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629872 4.257932 6.293237 0.000000 5 N 5.098646 3.575238 6.179238 2.942916 0.000000 6 N 2.557510 5.299357 8.704125 3.122239 4.781450 7 N 5.972423 4.704381 6.520933 2.794756 1.352932 8 N 7.172599 4.918199 6.351524 4.797417 2.187010 9 N 9.349652 12.790726 15.768197 9.512658 11.010176 10 C 3.871302 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091073 6.355015 2.390540 3.840852 12 C 3.691047 2.935882 6.377609 2.405902 1.451351 13 C 5.018821 2.367685 4.130656 2.419016 2.909608 14 C 3.909392 4.118979 6.393300 2.803606 5.026878 15 C 1.748576 4.124732 7.823436 3.031550 4.304786 16 C 5.218966 1.355860 3.584093 3.730771 3.448743 17 C 6.256461 3.611619 3.608557 2.749141 3.667124 18 C 2.536731 6.222286 9.962091 4.401700 5.638659 19 C 6.514875 2.335384 2.342223 4.862634 4.488621 20 C 7.391060 4.105141 2.351970 4.136253 4.658707 21 C 5.970985 3.764647 6.074101 4.212969 1.341372 22 C 1.717605 5.978158 10.132132 5.149393 5.873163 23 C 7.476093 3.587680 1.340415 4.990327 4.980385 24 C 3.983940 7.597610 11.121869 5.186146 6.576433 25 C 7.105480 5.327729 6.582116 4.035825 2.089622 26 C 4.709789 8.687752 12.422318 6.556192 7.718352 27 C 4.970126 8.011272 11.059075 4.883563 6.617727 28 C 6.082374 9.956503 13.524229 7.469587 8.721531 29 C 6.287469 9.370227 12.278944 6.048476 7.760984 30 C 6.764312 10.267103 13.463094 7.255030 8.744147 31 C 8.194886 11.660133 14.726877 8.480746 9.978684 32 H 2.772960 2.341072 6.045165 3.301370 4.109906 33 H 3.318822 3.870902 7.431226 2.584766 2.073611 34 H 3.408580 2.281845 6.347070 3.351358 2.059489 35 H 4.370553 4.965088 6.959016 2.509504 5.183331 36 H 4.781759 3.951889 5.468807 3.085943 5.178906 37 H 3.808993 4.631952 7.075524 3.833856 5.939643 38 H 5.231719 4.594307 6.399431 0.975981 2.460423 39 H 6.470623 4.486011 4.493739 2.329023 3.873606 40 H 6.910542 2.573424 2.606446 5.833408 5.183469 41 H 8.348633 5.187933 2.590097 4.760243 5.460959 42 H 5.864631 3.388114 6.100433 4.883930 2.130337 43 H 2.453820 6.789162 11.090155 6.193777 6.699932 44 H 8.045503 6.330031 7.073707 4.634138 3.130759 45 H 4.441693 8.666970 12.657841 7.060144 7.985106 46 H 4.893058 7.386602 10.135366 3.942151 5.942324 47 H 6.784520 10.817281 14.517728 8.512125 9.637936 48 H 7.108817 9.843589 12.398712 6.192876 8.047569 6 7 8 9 10 6 N 0.000000 7 N 5.084336 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605813 10.630814 12.598826 0.000000 10 C 3.215012 2.983345 4.495775 10.344975 0.000000 11 C 2.490623 4.463425 5.935301 10.035324 1.559847 12 C 3.543470 2.433345 3.607524 10.356042 1.545745 13 C 4.661410 3.415430 4.392563 11.794259 1.534859 14 C 3.023483 5.387408 7.021124 10.088721 2.551157 15 C 1.293053 4.906081 6.489269 8.861455 2.556739 16 C 5.502453 4.282527 4.641573 12.885327 2.569405 17 C 5.495083 3.710609 4.731068 12.199175 2.548880 18 C 1.379797 5.995186 7.735635 6.861011 4.432524 19 C 6.832973 5.202649 5.187293 14.186492 3.859096 20 C 6.827679 4.728614 5.264711 13.556317 3.840253 21 C 6.021346 2.196512 1.319623 12.187673 3.601369 22 C 2.309339 6.495603 7.940857 7.767783 4.814549 23 C 7.381506 5.363390 5.456871 14.468205 4.325070 24 C 2.456619 6.692311 8.566951 5.386746 5.534372 25 C 6.387546 1.319986 1.353158 11.659586 4.129268 26 C 3.740783 7.885804 9.651141 4.826644 6.826374 27 C 2.828666 6.456272 8.513036 4.829998 5.574938 28 C 4.874030 8.728305 10.560921 3.505542 7.917658 29 C 4.211912 7.456917 9.528426 3.508449 6.863796 30 C 5.066706 8.540226 10.508264 2.591493 7.937990 31 C 6.466826 9.667204 11.640363 1.157089 9.257723 32 H 3.324384 4.975821 6.088867 10.928998 2.141264 33 H 2.921895 2.735598 4.161723 9.370469 2.157146 34 H 4.010931 3.305702 3.916772 11.028460 2.189815 35 H 2.789736 5.287388 7.162956 9.298820 2.822643 36 H 4.059121 5.511311 6.980773 11.047456 2.769217 37 H 3.259919 6.392852 7.979878 10.142296 3.499807 38 H 3.770631 1.950293 4.081796 9.653529 1.941776 39 H 5.273529 3.574504 4.984753 11.504360 2.711061 40 H 7.560412 6.030738 5.727820 15.020426 4.719815 41 H 7.576269 5.313159 5.863299 13.978909 4.712511 42 H 6.363929 3.225817 2.147385 12.788577 4.007204 43 H 3.351265 7.356633 8.685081 7.736106 5.834646 44 H 7.100947 2.100450 2.148387 11.829714 4.965671 45 H 4.100871 8.318256 9.928613 5.628260 7.126452 46 H 2.444735 5.689983 7.832353 5.650219 4.780715 47 H 5.840295 9.688313 11.446273 3.484483 8.901472 48 H 4.840816 7.570426 9.703692 3.489457 7.181970 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157092 3.091454 1.391306 3.844195 4.480143 17 C 3.563008 3.644050 1.393744 3.627385 4.918464 18 C 3.675400 4.422630 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862192 5.814057 20 C 4.733285 4.804584 2.435015 4.684616 6.165402 21 C 4.900751 2.535537 3.615884 6.121872 5.427473 22 C 3.916006 4.576080 6.192791 4.752205 2.437115 23 C 5.060802 5.081196 2.790246 5.191186 6.517450 24 C 4.939408 5.530795 7.036631 5.330405 3.584172 25 C 5.646416 3.479897 4.221149 6.572849 6.157396 26 C 6.166612 6.682081 8.333408 6.593457 4.727563 27 C 5.211157 5.747905 7.034562 5.380232 4.114443 28 C 7.354624 7.797360 9.430512 7.667570 5.972633 29 C 6.571053 7.010611 8.300527 6.648673 5.498390 30 C 7.532646 7.944718 9.420309 7.695676 6.299093 31 C 8.911414 9.267251 10.721581 9.006370 7.714853 32 H 1.093124 2.826293 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141511 2.579865 34 H 2.758330 1.088596 2.834568 4.233021 3.100831 35 H 2.162071 4.168417 3.552923 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716921 38 H 3.223482 2.416014 2.742487 3.769923 3.755745 39 H 3.750588 3.880421 2.126387 3.626150 4.949017 40 H 5.142542 5.073633 3.421957 5.642331 6.450197 41 H 5.617352 5.715879 3.420722 5.387348 7.026748 42 H 5.086866 2.874595 3.923956 6.397641 5.602762 43 H 4.950644 5.457049 7.195041 5.791818 3.496424 44 H 6.496962 4.463365 5.019267 7.290404 7.000795 45 H 6.353415 6.877734 8.607179 6.892719 4.857002 46 H 4.553374 5.128166 6.179812 4.627208 3.701625 47 H 8.295340 8.709866 10.418291 8.638877 6.870421 48 H 7.031984 7.427491 8.542421 6.982325 6.127789 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381618 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729277 4.310779 6.798880 4.487916 4.987955 22 C 6.646716 7.297454 1.365057 7.992981 8.555850 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798462 1.474481 9.249585 9.165300 25 C 4.861947 4.345264 7.250925 5.529773 5.066680 26 C 9.112482 9.156475 2.509590 10.475902 10.518596 27 C 8.083732 7.567621 2.480818 9.389356 8.941239 28 C 10.302026 10.145713 3.778049 11.659428 11.522385 29 C 9.400983 8.732634 3.759061 10.690195 10.097026 30 C 10.435955 9.960610 4.269542 11.761413 11.335886 31 C 11.783964 11.180474 5.703928 13.095583 12.546949 32 H 2.732622 3.834484 4.309851 3.952149 4.793977 33 H 4.128557 4.489986 3.600781 5.458343 5.742158 34 H 2.888383 4.132015 4.740905 4.163711 5.122271 35 H 4.573336 3.848952 4.086573 5.597077 5.005697 36 H 3.398187 2.998774 5.344249 4.179505 3.846813 37 H 4.559788 4.625165 4.298079 5.519349 5.571648 38 H 4.022771 2.918537 4.926468 5.081356 4.236782 39 H 3.344957 1.082604 6.620726 3.863494 2.147659 40 H 2.150447 3.863213 8.629101 1.082296 3.405801 41 H 3.832449 2.164096 8.927920 3.393704 1.083075 42 H 3.660698 4.801589 7.060753 4.346239 5.358899 43 H 7.565819 8.337012 2.207955 8.900181 9.581543 44 H 5.748217 4.895790 7.966436 6.310730 5.522881 45 H 9.241560 9.551480 2.739010 10.604805 10.885628 46 H 7.313456 6.601678 2.664369 8.576639 7.966105 47 H 11.237179 11.178203 4.653451 12.602202 12.552804 48 H 9.734370 8.808972 4.626268 10.970967 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868518 0.000000 23 C 5.043281 8.835303 0.000000 24 C 7.775680 2.538228 9.791866 0.000000 25 C 2.087989 7.680949 5.595088 7.925379 0.000000 26 C 8.844685 3.029942 11.092068 1.398755 9.069859 27 C 7.889278 3.766729 9.742779 1.398227 7.678745 28 C 9.864771 4.410949 12.192861 2.419303 9.875369 29 C 9.015287 4.948617 10.974841 2.418632 8.610440 30 C 9.945694 5.212615 12.144150 2.795255 9.669863 31 C 11.167839 6.623557 13.418100 4.229659 10.739279 32 H 4.940898 4.218813 4.815519 5.690457 6.035504 33 H 3.203855 3.832683 6.120535 4.605631 3.871771 34 H 2.648082 4.578748 5.108108 5.994946 4.136968 35 H 6.393199 4.854213 5.749659 4.886784 6.519110 36 H 6.153571 5.777885 4.341752 6.391555 6.577652 37 H 7.003236 4.628212 5.943315 5.360819 7.591875 38 H 3.702619 5.675481 5.133696 5.598713 3.171077 39 H 4.708097 7.286803 3.369636 7.427928 4.306946 40 H 4.986869 8.486829 2.159289 9.959136 6.266770 41 H 5.781216 9.433179 2.138943 9.846512 5.544532 42 H 1.080659 6.923277 5.139222 8.155134 3.146952 43 H 7.607726 1.079181 9.805860 2.942460 8.489499 44 H 3.132014 8.509076 6.182850 8.500621 1.080530 45 H 9.029433 2.734902 11.337358 2.159062 9.482268 46 H 7.255476 4.024913 8.833433 2.140989 6.933515 47 H 10.735269 5.073700 13.185208 3.402323 10.807115 48 H 9.313797 5.888655 11.124706 3.401640 8.674873 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418908 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809181 6.133864 8.073761 7.511002 8.384840 33 H 5.709560 4.866149 6.793950 6.099978 6.965714 34 H 7.037253 6.422673 8.245246 7.725905 8.553198 35 H 6.208890 4.685949 7.148653 5.868582 7.006719 36 H 7.673301 6.362442 8.730111 7.598706 8.701645 37 H 6.500654 5.568152 7.600455 6.816534 7.742321 38 H 6.934354 5.214814 7.774859 6.282938 7.495162 39 H 8.815323 7.018248 9.696775 8.090649 9.378227 40 H 11.126211 10.208082 12.358852 11.536327 12.551057 41 H 11.224208 9.494967 12.156470 10.573942 11.864467 42 H 9.154313 8.433628 10.255838 9.616250 10.469786 43 H 2.921019 4.307788 4.254799 5.307930 5.290335 44 H 9.644610 8.103616 10.338543 8.912578 10.006134 45 H 1.084067 3.396515 2.130261 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400134 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282754 3.277207 0.000000 34 H 9.915860 2.613033 1.778631 0.000000 35 H 8.253171 3.057151 4.231627 4.726589 0.000000 36 H 9.984718 2.502766 4.713979 4.540445 1.774279 37 H 9.057414 2.480724 4.851980 4.875150 1.772863 38 H 8.660189 4.038192 2.586018 3.467530 3.459959 39 H 10.528895 4.291890 4.529122 4.591824 3.529975 40 H 13.912168 4.480257 6.133129 4.639570 6.470636 41 H 13.013084 5.771303 6.598842 6.125001 5.566007 42 H 11.739089 4.899301 3.588787 2.548362 6.825067 43 H 6.630675 5.153876 4.677187 5.364111 5.908636 44 H 10.977119 6.968147 4.766737 5.188991 7.119657 45 H 4.581281 6.841837 5.931406 7.069483 6.667539 46 H 4.598915 5.560676 4.360253 5.905435 3.838045 47 H 2.670947 8.953426 7.691446 9.091716 8.164395 48 H 2.672875 8.037522 6.577201 8.241479 6.090479 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804894 0.000000 39 H 3.128703 4.680002 2.435977 0.000000 40 H 4.990792 6.172174 6.056495 4.945695 0.000000 41 H 4.505562 6.271608 4.790549 2.501493 4.290932 42 H 6.420772 7.176762 4.530107 5.371913 4.624029 43 H 6.813181 5.588170 6.670879 8.347801 9.325446 44 H 7.261054 8.340701 3.696196 4.694899 7.081779 45 H 7.979241 6.701766 7.471922 9.321981 11.165785 46 H 5.535869 4.965218 4.288141 5.996064 9.448527 47 H 9.713313 8.509004 8.810382 10.755599 13.263513 48 H 7.846755 7.236261 6.354752 8.060400 11.875643 41 42 43 44 45 41 H 0.000000 42 H 6.240391 0.000000 43 H 10.477869 7.589932 0.000000 44 H 5.812870 4.161989 9.319769 0.000000 45 H 11.661202 9.215360 2.264148 10.139405 0.000000 46 H 8.474608 7.866853 4.773343 7.333107 4.286455 47 H 13.207971 11.078393 4.708015 11.277626 2.455117 48 H 10.516628 10.006988 6.327848 8.855481 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990305311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000214 -0.000000715 -0.000000715 2 9 0.000000141 -0.000000844 -0.000000175 3 9 -0.000000196 0.000000212 -0.000000120 4 8 -0.000000055 0.000000584 0.000000268 5 7 -0.000000401 -0.000000240 0.000001250 6 7 -0.000000159 -0.000000119 -0.000000248 7 7 -0.000000107 0.000000024 0.000001413 8 7 0.000000586 -0.000000446 0.000001955 9 7 -0.000000414 0.000000992 0.000000198 10 6 -0.000000072 -0.000000084 0.000000036 11 6 0.000000114 -0.000000054 -0.000000813 12 6 0.000000026 -0.000000323 0.000000240 13 6 -0.000000327 -0.000000069 0.000000132 14 6 -0.000000008 0.000000347 -0.000000918 15 6 0.000000209 -0.000000459 -0.000000686 16 6 0.000000328 -0.000000281 -0.000000493 17 6 0.000000086 0.000000551 0.000000294 18 6 0.000000075 -0.000000304 -0.000000151 19 6 -0.000000095 -0.000000316 -0.000000283 20 6 -0.000000081 0.000000584 -0.000000039 21 6 -0.000000017 -0.000000992 0.000000904 22 6 0.000000211 -0.000000882 -0.000000568 23 6 0.000000146 0.000000075 0.000000278 24 6 0.000000184 -0.000000047 -0.000000413 25 6 -0.000000652 0.000000062 0.000001115 26 6 0.000000157 -0.000000226 -0.000000633 27 6 -0.000000039 0.000000623 -0.000000139 28 6 -0.000000178 0.000000117 -0.000000675 29 6 0.000000124 0.000000711 0.000000180 30 6 -0.000000095 0.000000519 -0.000000050 31 6 0.000000269 0.000000840 -0.000000227 32 1 0.000000124 -0.000000562 -0.000000567 33 1 0.000000055 -0.000000447 0.000000443 34 1 0.000000019 -0.000000842 0.000000290 35 1 0.000000014 0.000000676 -0.000000724 36 1 0.000000035 0.000000414 -0.000000967 37 1 0.000000180 0.000000155 -0.000001340 38 1 -0.000000029 0.000000387 0.000000523 39 1 -0.000000103 0.000000862 0.000000174 40 1 0.000000153 -0.000000658 -0.000000247 41 1 -0.000000134 0.000000964 0.000000129 42 1 -0.000000063 -0.000001013 0.000001077 43 1 0.000000189 -0.000001043 -0.000000724 44 1 -0.000000296 0.000000382 0.000001916 45 1 0.000000098 -0.000000756 -0.000000468 46 1 -0.000000165 0.000000641 -0.000000144 47 1 0.000000067 -0.000000162 -0.000000402 48 1 -0.000000117 0.000001164 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000093 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.32D-11 DEPred=-1.85D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.00966001D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87220 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09421 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00001 0.00001 3.12450 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 -0.00001 -0.00001 3.13124 D5 -2.79977 0.00000 0.00000 -0.00001 -0.00001 -2.79978 D6 -0.71853 -0.00000 0.00000 -0.00001 -0.00001 -0.71853 D7 1.40387 0.00000 0.00000 -0.00001 -0.00001 1.40387 D8 3.11044 -0.00000 0.00000 0.00001 0.00001 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99012 0.00000 0.00000 0.00002 0.00002 -0.99010 D11 1.09650 0.00000 0.00000 0.00002 0.00002 1.09652 D12 -3.12426 0.00000 0.00000 0.00002 0.00002 -3.12424 D13 2.11072 0.00000 0.00000 0.00004 0.00004 2.11077 D14 -2.08585 0.00000 0.00000 0.00004 0.00004 -2.08580 D15 -0.02342 0.00000 0.00000 0.00004 0.00004 -0.02338 D16 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11065 -0.00000 0.00000 -0.00002 -0.00002 -3.11067 D19 0.03583 0.00000 0.00000 -0.00002 -0.00002 0.03581 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00001 -0.00001 -3.12295 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00001 0.00001 0.00340 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00703 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26637 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 0.00001 0.00001 -2.96654 D34 -0.80295 0.00000 0.00000 0.00001 0.00001 -0.80295 D35 1.24611 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00000 0.00001 0.00001 1.19603 D37 -2.92357 0.00000 0.00000 0.00001 0.00001 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 -0.00000 0.00000 -0.00000 -0.00000 1.14112 D44 -0.96058 -0.00000 0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 -0.00000 -0.00000 -3.03278 D47 1.14869 0.00000 0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06542 -0.00000 0.00000 -0.00001 -0.00001 0.06541 D50 1.14233 -0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 -0.00000 0.00000 -0.00001 -0.00001 2.17368 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94785 -0.00000 0.00000 -0.00003 -0.00003 1.94782 D64 -1.22012 0.00000 0.00000 -0.00002 -0.00002 -1.22014 D65 -2.15824 -0.00000 0.00000 -0.00003 -0.00003 -2.15827 D66 0.95697 0.00000 0.00000 -0.00002 -0.00002 0.95695 D67 -0.09071 -0.00000 0.00000 -0.00003 -0.00003 -0.09074 D68 3.02451 0.00000 0.00000 -0.00002 -0.00002 3.02449 D69 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 0.00001 0.00001 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00001 -0.00001 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02263 0.00000 0.00000 0.00006 0.00006 -3.02257 D90 0.11991 0.00000 0.00000 0.00006 0.00006 0.11998 D91 0.12566 0.00000 0.00000 0.00007 0.00007 0.12573 D92 -3.01498 0.00000 0.00000 0.00007 0.00007 -3.01491 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D102 0.01526 0.00000 0.00000 0.00001 0.00001 0.01527 D103 0.00575 0.00000 0.00000 0.00001 0.00001 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 -0.00001 -0.00001 3.13823 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13033 -0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.111984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759733 2.566665 2 9 0 -3.543443 -1.055021 1.754647 3 9 0 -7.013412 -1.082250 -1.381401 4 8 0 -0.862332 0.244478 -1.287215 5 7 0 -2.099023 2.037828 0.691482 6 7 0 1.536901 -1.035419 0.247048 7 7 0 -1.809552 2.731365 -0.433523 8 7 0 -3.459834 3.749824 0.707995 9 7 0 8.612171 1.017438 -1.643651 10 6 0 -1.548992 -0.227379 -0.153788 11 6 0 -0.892899 -1.582430 0.254262 12 6 0 -1.400885 0.801082 0.990615 13 6 0 -3.031321 -0.457731 -0.478492 14 6 0 -0.803448 -2.536944 -0.940221 15 6 0 0.470510 -1.411110 0.874464 16 6 0 -3.957856 -0.859287 0.478596 17 6 0 -3.517297 -0.278524 -1.772414 18 6 0 2.641096 -0.992001 1.073310 19 6 0 -5.295857 -1.076205 0.211075 20 6 0 -4.853222 -0.484077 -2.093817 21 6 0 -3.086806 2.660112 1.352032 22 6 0 2.395862 -1.350537 2.367409 23 6 0 -5.720544 -0.879299 -1.091544 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652978 3.745241 -0.378283 26 6 0 5.119435 -0.637634 1.247372 27 6 0 3.985958 -0.089379 -0.805807 28 6 0 6.322550 -0.229856 0.699576 29 6 0 5.185190 0.320030 -1.363225 30 6 0 6.361199 0.252943 -0.611901 31 6 0 7.606799 0.676024 -1.183741 32 1 0 -1.543582 -2.021507 1.015013 33 1 0 -0.341148 1.025299 1.121041 34 1 0 -1.805789 0.414218 1.924119 35 1 0 -0.140025 -2.123281 -1.698994 36 1 0 -1.788610 -2.697630 -1.382205 37 1 0 -0.408844 -3.503379 -0.619130 38 1 0 -1.035539 1.201913 -1.363739 39 1 0 -2.814130 0.022695 -2.538477 40 1 0 -5.978576 -1.386719 0.991357 41 1 0 -5.223754 -0.343239 -3.101747 42 1 0 -3.491568 2.291195 2.283639 43 1 0 3.081595 -1.391239 3.199722 44 1 0 -2.680971 4.504529 -1.146556 45 1 0 5.108594 -1.019360 2.261950 46 1 0 3.068362 -0.041324 -1.378735 47 1 0 7.236034 -0.286065 1.280174 48 1 0 5.216744 0.693664 -2.380229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415984 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629860 4.257931 6.293239 0.000000 5 N 5.098614 3.575246 6.179235 2.942916 0.000000 6 N 2.557510 5.299352 8.704130 3.122245 4.781455 7 N 5.972398 4.704379 6.520911 2.794750 1.352932 8 N 7.172556 4.918232 6.351569 4.797430 2.187009 9 N 9.349651 12.790719 15.768206 9.512661 11.010165 10 C 3.871288 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355018 2.390539 3.840855 12 C 3.691017 2.935884 6.377606 2.405901 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909610 14 C 3.909407 4.118978 6.393311 2.803601 5.026878 15 C 1.748576 4.124723 7.823436 3.031550 4.304783 16 C 5.218949 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611618 3.608557 2.749143 3.667120 18 C 2.536731 6.222276 9.962092 4.401700 5.638651 19 C 6.514860 2.335384 2.342224 4.862635 4.488623 20 C 7.391052 4.105140 2.351971 4.136255 4.658703 21 C 5.970943 3.764682 6.074139 4.212980 1.341372 22 C 1.717605 5.978139 10.132126 5.149386 5.873137 23 C 7.476082 3.587680 1.340416 4.990329 4.980383 24 C 3.983939 7.597602 11.121873 5.186149 6.576428 25 C 7.105449 5.327742 6.582120 4.035829 2.089622 26 C 4.709789 8.687749 12.422322 6.556202 7.718371 27 C 4.970124 8.011258 11.059079 4.883556 6.617694 28 C 6.082374 9.956500 13.524234 7.469596 8.721545 29 C 6.287467 9.370215 12.278950 6.048472 7.760955 30 C 6.764312 10.267095 13.463101 7.255034 8.744140 31 C 8.194885 11.660126 14.726886 8.480750 9.978676 32 H 2.772961 2.341067 6.045167 3.301370 4.109913 33 H 3.318789 3.870902 7.431224 2.584765 2.073611 34 H 3.408549 2.281846 6.347063 3.351357 2.059488 35 H 4.370566 4.965086 6.959028 2.509496 5.183327 36 H 4.781772 3.951892 5.468822 3.085938 5.178909 37 H 3.809020 4.631952 7.075538 3.833851 5.939645 38 H 5.231705 4.594308 6.399427 0.975981 2.460424 39 H 6.470618 4.486010 4.493740 2.329025 3.873600 40 H 6.910524 2.573424 2.606447 5.833408 5.183472 41 H 8.348627 5.187932 2.590097 4.760246 5.460953 42 H 5.864585 3.388168 6.100494 4.883947 2.130338 43 H 2.453821 6.789140 11.090146 6.193766 6.699894 44 H 8.045474 6.330042 7.073704 4.634142 3.130760 45 H 4.441693 8.666970 12.657843 7.060157 7.985144 46 H 4.893055 7.386584 10.135369 3.942133 5.942267 47 H 6.784520 10.817280 14.517734 8.512138 9.637963 48 H 7.108815 9.843575 12.398719 6.192868 8.047524 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933858 2.250278 0.000000 9 N 7.605815 10.630817 12.598789 0.000000 10 C 3.215017 2.983339 4.495790 10.344975 0.000000 11 C 2.490622 4.463421 5.935315 10.035325 1.559848 12 C 3.543475 2.433346 3.607524 10.356035 1.545744 13 C 4.661414 3.415417 4.392595 11.794263 1.534859 14 C 3.023478 5.387399 7.021143 10.088723 2.551157 15 C 1.293053 4.906079 6.489264 8.861456 2.556738 16 C 5.502453 4.282517 4.641611 12.885325 2.569404 17 C 5.495092 3.710587 4.731101 12.199185 2.548880 18 C 1.379797 5.995187 7.735612 6.861011 4.432522 19 C 6.832974 5.202635 5.187337 14.186494 3.859096 20 C 6.827687 4.728591 5.264751 13.556328 3.840253 21 C 6.021346 2.196511 1.319623 12.187640 3.601385 22 C 2.309339 6.495587 7.940813 7.767781 4.814539 23 C 7.381511 5.363370 5.456915 14.468212 4.325069 24 C 2.456619 6.692317 8.566928 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659574 4.129273 26 C 3.740779 7.885837 9.651143 4.826644 6.826381 27 C 2.828670 6.456247 8.512983 4.829998 5.574930 28 C 4.874028 8.728335 10.560916 3.505542 7.917665 29 C 4.211916 7.456897 9.528373 3.508449 6.863790 30 C 5.066707 8.540232 10.508234 2.591494 7.937991 31 C 6.466828 9.667209 11.640330 1.157089 9.257725 32 H 3.324382 4.975820 6.088886 10.928999 2.141265 33 H 2.921898 2.735607 4.161712 9.370459 2.157146 34 H 4.010934 3.305702 3.916770 11.028453 2.189815 35 H 2.789731 5.287374 7.162967 9.298823 2.822640 36 H 4.059117 5.511300 6.980802 11.047458 2.769218 37 H 3.259910 6.392844 7.979896 10.142295 3.499807 38 H 3.770642 1.950287 4.081806 9.653533 1.941776 39 H 5.273540 3.574479 4.984778 11.504372 2.711061 40 H 7.560410 6.030726 5.727864 15.020425 4.719813 41 H 7.576278 5.313133 5.863336 13.978924 4.712511 42 H 6.363927 3.225817 2.147384 12.788533 4.007226 43 H 3.351265 7.356607 8.685017 7.736101 5.834633 44 H 7.100958 2.100451 2.148386 11.829707 4.965674 45 H 4.100864 8.318309 9.928638 5.628261 7.126463 46 H 2.444743 5.689927 7.832278 5.650220 4.780698 47 H 5.840291 9.688357 11.446282 3.484484 8.901482 48 H 4.840822 7.570385 9.703620 3.489456 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486675 0.000000 16 C 3.157091 3.091454 1.391305 3.844198 4.480138 17 C 3.563011 3.644047 1.393744 3.627393 4.918467 18 C 3.675400 4.422623 5.905069 4.278556 2.219603 19 C 4.432174 4.393483 2.446658 4.862198 5.814054 20 C 4.733288 4.804580 2.435015 4.684626 6.165404 21 C 4.900765 2.535537 3.615915 6.121890 5.427469 22 C 3.916007 4.576058 6.192783 4.752216 2.437116 23 C 5.060804 5.081192 2.790246 5.191196 6.517450 24 C 4.939407 5.530791 7.036632 5.330403 3.584172 25 C 5.646421 3.479898 4.221156 6.572852 6.157395 26 C 6.166608 6.682095 8.333414 6.593442 4.727560 27 C 5.211160 5.747880 7.034558 5.380246 4.114445 28 C 7.354622 7.797370 9.430518 7.667557 5.972631 29 C 6.571056 7.010589 8.300525 6.648686 5.498391 30 C 7.532646 7.944712 9.420312 7.695676 6.299093 31 C 8.911416 9.267245 10.721585 9.006371 7.714853 32 H 1.093124 2.826298 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579859 34 H 2.758332 1.088596 2.834565 4.233023 3.100828 35 H 2.162070 4.168412 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716924 38 H 3.223482 2.416015 2.742485 3.769918 3.755746 39 H 3.750592 3.880417 2.126387 3.626157 4.949022 40 H 5.142541 5.073631 3.421957 5.642336 6.450191 41 H 5.617357 5.715875 3.420722 5.387359 7.026752 42 H 5.086887 2.874596 3.924001 6.397670 5.602758 43 H 4.950646 5.457019 7.195029 5.791833 3.496425 44 H 6.496965 4.463367 5.019271 7.290405 7.000795 45 H 6.353407 6.877762 8.607187 6.892692 4.856996 46 H 4.553380 5.128122 6.179803 4.627238 3.701629 47 H 8.295336 8.709885 10.418299 8.638859 6.870418 48 H 7.031990 7.427458 8.542417 6.982347 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627025 6.821510 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729315 4.310808 6.798858 4.487956 4.987989 22 C 6.646703 7.297451 1.365057 7.992970 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798467 1.474481 9.249584 9.165306 25 C 4.861957 4.345266 7.250917 5.529782 5.066682 26 C 9.112483 9.156484 2.509589 10.475903 10.518603 27 C 8.083725 7.567624 2.480818 9.389353 8.941245 28 C 10.302027 10.145723 3.778048 11.659430 11.522394 29 C 9.400978 8.732639 3.759061 10.690194 10.097034 30 C 10.435953 9.960619 4.269542 11.761414 11.335895 31 C 11.783963 11.180484 5.703928 13.095585 12.546960 32 H 2.732620 3.834487 4.309850 3.952149 4.793979 33 H 4.128556 4.489984 3.600771 5.458342 5.742155 34 H 2.888380 4.132010 4.740898 4.163707 5.122265 35 H 4.573337 3.848959 4.086575 5.597083 5.005708 36 H 3.398193 2.998782 5.344251 4.179515 3.846825 37 H 4.559792 4.625173 4.298082 5.519357 5.571659 38 H 4.022770 2.918532 4.926471 5.081355 4.236777 39 H 3.344956 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927926 3.393704 1.083075 42 H 3.660757 4.801633 7.060725 4.346304 5.358951 43 H 7.565803 8.337005 2.207954 8.900167 9.581536 44 H 5.748223 4.895788 7.966432 6.310735 5.522877 45 H 9.241563 9.551488 2.739007 10.604806 10.885634 46 H 7.313445 6.601678 2.664370 8.576633 7.966108 47 H 11.237183 11.178214 4.653450 12.602205 12.552814 48 H 9.734363 8.808976 4.626269 10.970965 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868475 0.000000 23 C 5.043319 8.835296 0.000000 24 C 7.775658 2.538228 9.791868 0.000000 25 C 2.087990 7.680922 5.595094 7.925373 0.000000 26 C 8.844686 3.029944 11.092072 1.398755 9.069881 27 C 7.889230 3.766726 9.742781 1.398227 7.678708 28 C 9.864765 4.410949 12.192866 2.419302 9.875387 29 C 9.015239 4.948614 10.974846 2.418631 8.610405 30 C 9.945667 5.212613 12.144156 2.795255 9.669855 31 C 11.167809 6.623556 13.418107 4.229660 10.739268 32 H 4.940919 4.218814 4.815520 5.690456 6.035513 33 H 3.203843 3.832656 6.120533 4.605625 3.871772 34 H 2.648080 4.578727 5.108102 5.994942 4.136968 35 H 6.393210 4.854224 5.749668 4.886783 6.519108 36 H 6.153598 5.777895 4.341764 6.391554 6.577658 37 H 7.003255 4.628231 5.943326 5.360816 7.591879 38 H 3.702628 5.675472 5.133692 5.598719 3.171080 39 H 4.708119 7.286803 3.369637 7.427937 4.306944 40 H 4.986909 8.486815 2.159289 9.959132 6.266780 41 H 5.781246 9.433179 2.138943 9.846520 5.544530 42 H 1.080659 6.923226 5.139282 8.155104 3.146953 43 H 7.607666 1.079181 9.805850 2.942459 8.489457 44 H 3.132015 8.509053 6.182849 8.500621 1.080530 45 H 9.029454 2.734907 11.337361 2.159061 9.482313 46 H 7.255407 4.024909 8.833433 2.140990 6.933449 47 H 10.735276 5.073702 13.185214 3.402322 10.807148 48 H 9.313734 5.888651 11.124710 3.401640 8.674816 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720104 2.452917 2.454208 1.434405 32 H 6.809176 6.133866 8.073757 7.511005 8.384840 33 H 5.709577 4.866116 6.793961 6.099950 6.965707 34 H 7.037266 6.422650 8.245255 7.725885 8.553193 35 H 6.208875 4.685965 7.148641 5.868596 7.006720 36 H 7.673287 6.362455 8.730099 7.598718 8.701646 37 H 6.500630 5.568171 7.600434 6.816550 7.742318 38 H 6.934374 5.214801 7.774877 6.282929 7.495168 39 H 8.815335 7.018254 9.696787 8.090658 9.378239 40 H 11.126208 10.208076 12.358850 11.536322 12.551055 41 H 11.224217 9.494976 12.156482 10.573954 11.864481 42 H 9.154302 8.433575 10.255821 9.616197 10.469749 43 H 2.921024 4.307781 4.254800 5.307922 5.290331 44 H 9.644639 8.103582 10.338569 8.912546 10.006132 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277211 0.000000 34 H 9.915854 2.613040 1.778631 0.000000 35 H 8.253173 3.057150 4.231619 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540449 1.774279 37 H 9.057413 2.480725 4.851978 4.875155 1.772862 38 H 8.660195 4.038194 2.586021 3.467530 3.459950 39 H 10.528908 4.291893 4.529120 4.591820 3.529983 40 H 13.912167 4.480255 6.133127 4.639566 6.470641 41 H 13.013099 5.771305 6.598839 6.124994 5.566019 42 H 11.739049 4.899332 3.588771 2.548361 6.825086 43 H 6.630671 5.153878 4.677151 5.364081 5.908650 44 H 10.977115 6.968154 4.766740 5.188992 7.119653 45 H 4.581282 6.841827 5.931441 7.069510 6.667512 46 H 4.598915 5.560682 4.360197 5.905397 3.838080 47 H 2.670947 8.953420 7.691468 9.091734 8.164376 48 H 2.672875 8.037527 6.577160 8.241449 6.090503 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971636 4.804889 0.000000 39 H 3.128710 4.680009 2.435970 0.000000 40 H 4.990802 6.172182 6.056493 4.945695 0.000000 41 H 4.505574 6.271621 4.790543 2.501494 4.290933 42 H 6.420814 7.176791 4.530119 5.371948 4.624095 43 H 6.813194 5.588196 6.670863 8.347797 9.325428 44 H 7.261056 8.340703 3.696199 4.694892 7.081784 45 H 7.979216 6.701724 7.471951 9.321992 11.165783 46 H 5.535897 4.965258 4.288108 5.996066 9.448519 47 H 9.713295 8.508973 8.810407 10.755613 13.263513 48 H 7.846777 7.236289 6.354732 8.060408 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240440 0.000000 43 H 10.477865 7.589862 0.000000 44 H 5.812862 4.161989 9.319731 0.000000 45 H 11.661209 9.215369 2.264163 10.139457 0.000000 46 H 8.474616 7.866785 4.773334 7.333043 4.286455 47 H 13.207983 11.078387 4.708018 11.277668 2.455119 48 H 10.516642 10.006921 6.327838 8.855425 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992939203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1277 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000001130 -0.000000612 2 9 0.000000108 -0.000000860 -0.000000272 3 9 0.000000138 0.000000203 -0.000000029 4 8 -0.000000079 0.000000379 0.000000142 5 7 0.000000178 -0.000000474 0.000000774 6 7 0.000000171 0.000000042 -0.000000660 7 7 -0.000000184 -0.000000014 0.000000966 8 7 -0.000000767 -0.000000513 0.000001376 9 7 0.000000153 0.000001078 -0.000000089 10 6 0.000000025 0.000000049 -0.000000094 11 6 0.000000024 -0.000000287 -0.000000367 12 6 -0.000000101 -0.000000462 0.000000558 13 6 0.000000192 0.000000099 -0.000000005 14 6 0.000000137 0.000000331 -0.000000864 15 6 -0.000000002 -0.000000226 -0.000000447 16 6 -0.000000162 -0.000000433 0.000000070 17 6 -0.000000146 0.000000490 -0.000000022 18 6 0.000000067 -0.000000327 -0.000000628 19 6 0.000000296 -0.000000341 0.000000028 20 6 -0.000000046 0.000000593 0.000000112 21 6 -0.000000031 -0.000000454 0.000001459 22 6 0.000000101 -0.000000779 -0.000000554 23 6 -0.000000218 0.000000192 -0.000000311 24 6 -0.000000011 0.000000029 -0.000000349 25 6 0.000000167 0.000000181 0.000001980 26 6 0.000000070 -0.000000310 -0.000000236 27 6 -0.000000026 0.000000430 -0.000000231 28 6 0.000000248 -0.000000030 -0.000000153 29 6 -0.000000168 0.000000827 -0.000000243 30 6 0.000000039 0.000000550 -0.000000242 31 6 -0.000000520 0.000000728 0.000000181 32 1 0.000000137 -0.000000390 -0.000000778 33 1 -0.000000008 -0.000000469 0.000000447 34 1 0.000000123 -0.000000820 0.000000263 35 1 0.000000022 0.000000621 -0.000000824 36 1 0.000000089 0.000000476 -0.000000898 37 1 0.000000095 0.000000282 -0.000001285 38 1 -0.000000197 0.000000504 0.000000561 39 1 -0.000000138 0.000000844 0.000000153 40 1 0.000000049 -0.000000675 -0.000000245 41 1 -0.000000126 0.000000950 0.000000137 42 1 0.000000048 -0.000001101 0.000001066 43 1 0.000000195 -0.000001146 -0.000000598 44 1 -0.000000229 0.000000254 0.000001883 45 1 0.000000165 -0.000000557 -0.000000697 46 1 -0.000000011 0.000000687 -0.000000086 47 1 0.000000043 -0.000000169 -0.000000406 48 1 -0.000000162 0.000001147 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000071 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -3.87D-11 DEPred=-4.11D-11 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.54830075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738040D-03 Quartic linear search produced a step of -0.21707. Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85524 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94205 -0.00000 0.00000 -0.00000 0.00000 1.94205 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 -0.00000 0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 0.00000 2.10714 A73 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 -0.00000 0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 -0.00000 -0.00000 -0.00000 2.09126 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.939050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759735 2.566664 2 9 0 -3.543445 -1.055021 1.754646 3 9 0 -7.013408 -1.082253 -1.381407 4 8 0 -0.862331 0.244484 -1.287211 5 7 0 -2.099027 2.037830 0.691487 6 7 0 1.536902 -1.035415 0.247048 7 7 0 -1.809552 2.731370 -0.433515 8 7 0 -3.459848 3.749818 0.707994 9 7 0 8.612175 1.017426 -1.643658 10 6 0 -1.548992 -0.227376 -0.153785 11 6 0 -0.892898 -1.582426 0.254264 12 6 0 -1.400887 0.801084 0.990620 13 6 0 -3.031320 -0.457728 -0.478491 14 6 0 -0.803447 -2.536939 -0.940219 15 6 0 0.470511 -1.411107 0.874465 16 6 0 -3.957856 -0.859287 0.478595 17 6 0 -3.517294 -0.278521 -1.772414 18 6 0 2.641098 -0.992000 1.073310 19 6 0 -5.295856 -1.076206 0.211071 20 6 0 -4.853219 -0.484075 -2.093820 21 6 0 -3.086818 2.660107 1.352032 22 6 0 2.395864 -1.350540 2.367408 23 6 0 -5.720541 -0.879299 -1.091548 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652983 3.745242 -0.378277 26 6 0 5.119435 -0.637627 1.247373 27 6 0 3.985960 -0.089387 -0.805811 28 6 0 6.322551 -0.229851 0.699577 29 6 0 5.185194 0.320018 -1.363230 30 6 0 6.361201 0.252939 -0.611904 31 6 0 7.606802 0.676015 -1.183746 32 1 0 -1.543581 -2.021503 1.015015 33 1 0 -0.341151 1.025302 1.121048 34 1 0 -1.805793 0.414218 1.924123 35 1 0 -0.140024 -2.123276 -1.698993 36 1 0 -1.788609 -2.697626 -1.382203 37 1 0 -0.408843 -3.503374 -0.619128 38 1 0 -1.035539 1.201919 -1.363734 39 1 0 -2.814126 0.022699 -2.538476 40 1 0 -5.978576 -1.386722 0.991352 41 1 0 -5.223749 -0.343237 -3.101749 42 1 0 -3.491584 2.291185 2.283634 43 1 0 3.081599 -1.391246 3.199720 44 1 0 -2.680975 4.504531 -1.146549 45 1 0 5.108594 -1.019344 2.261955 46 1 0 3.068366 -0.041337 -1.378741 47 1 0 7.236034 -0.286054 1.280175 48 1 0 5.216748 0.693645 -2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415989 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629861 4.257932 6.293239 0.000000 5 N 5.098619 3.575245 6.179235 2.942916 0.000000 6 N 2.557510 5.299354 8.704129 3.122245 4.781458 7 N 5.972401 4.704381 6.520916 2.794750 1.352932 8 N 7.172564 4.918226 6.351558 4.797427 2.187009 9 N 9.349651 12.790723 15.768204 9.512663 11.010176 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355017 2.390539 3.840854 12 C 3.691022 2.935884 6.377606 2.405901 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909609 14 C 3.909405 4.118976 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823436 3.031550 4.304784 16 C 5.218952 1.355860 3.584093 3.730771 3.448746 17 C 6.256455 3.611619 3.608557 2.749143 3.667120 18 C 2.536731 6.222279 9.962092 4.401700 5.638656 19 C 6.514864 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105140 2.351971 4.136254 4.658703 21 C 5.970950 3.764676 6.074130 4.212978 1.341372 22 C 1.717605 5.978144 10.132128 5.149387 5.873143 23 C 7.476085 3.587680 1.340416 4.990328 4.980383 24 C 3.983940 7.597606 11.121872 5.186149 6.576434 25 C 7.105453 5.327740 6.582119 4.035828 2.089622 26 C 4.709789 8.687752 12.422322 6.556201 7.718373 27 C 4.970124 8.011263 11.059078 4.883559 6.617706 28 C 6.082374 9.956503 13.524234 7.469595 8.721549 29 C 6.287467 9.370220 12.278949 6.048474 7.760967 30 C 6.764312 10.267099 13.463100 7.255035 8.744148 31 C 8.194885 11.660130 14.726884 8.480751 9.978685 32 H 2.772961 2.341067 6.045167 3.301370 4.109911 33 H 3.318793 3.870902 7.431224 2.584766 2.073611 34 H 3.408555 2.281846 6.347064 3.351357 2.059488 35 H 4.370564 4.965085 6.959023 2.509498 5.183328 36 H 4.781770 3.951889 5.468817 3.085939 5.178908 37 H 3.809016 4.631950 7.075534 3.833852 5.939644 38 H 5.231706 4.594308 6.399427 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873600 40 H 6.910529 2.573424 2.606447 5.833408 5.183471 41 H 8.348628 5.187932 2.590097 4.760245 5.460953 42 H 5.864594 3.388158 6.100480 4.883943 2.130338 43 H 2.453821 6.789145 11.090148 6.193767 6.699902 44 H 8.045478 6.330041 7.073704 4.634140 3.130760 45 H 4.441693 8.666972 12.657843 7.060155 7.985142 46 H 4.893056 7.386590 10.135368 3.942138 5.942283 47 H 6.784520 10.817283 14.517733 8.512137 9.637965 48 H 7.108815 9.843580 12.398718 6.192871 8.047539 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933861 2.250279 0.000000 9 N 7.605814 10.630825 12.598808 0.000000 10 C 3.215017 2.983340 4.495787 10.344978 0.000000 11 C 2.490622 4.463422 5.935312 10.035325 1.559848 12 C 3.543477 2.433346 3.607524 10.356043 1.545744 13 C 4.661414 3.415419 4.392587 11.794264 1.534859 14 C 3.023477 5.387400 7.021138 10.088720 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502454 4.282519 4.641603 12.885328 2.569404 17 C 5.495090 3.710590 4.731092 12.199183 2.548880 18 C 1.379797 5.995189 7.735621 6.861011 4.432523 19 C 6.832974 5.202638 5.187327 14.186495 3.859096 20 C 6.827685 4.728595 5.264740 13.556326 3.840253 21 C 6.021350 2.196512 1.319623 12.187657 3.601381 22 C 2.309339 6.495590 7.940823 7.767781 4.814541 23 C 7.381510 5.363374 5.456904 14.468211 4.325069 24 C 2.456619 6.692320 8.566939 5.386746 5.534374 25 C 6.387554 1.319986 1.353158 11.659586 4.129272 26 C 3.740780 7.885835 9.651151 4.826644 6.826381 27 C 2.828669 6.456256 8.513000 4.829998 5.574933 28 C 4.874028 8.728335 10.560927 3.505542 7.917665 29 C 4.211915 7.456907 9.528391 3.508449 6.863793 30 C 5.066707 8.540237 10.508249 2.591494 7.937993 31 C 6.466827 9.667215 11.640347 1.157089 9.257726 32 H 3.324382 4.975820 6.088882 10.928999 2.141265 33 H 2.921902 2.735605 4.161715 9.370469 2.157146 34 H 4.010938 3.305702 3.916771 11.028461 2.189815 35 H 2.789731 5.287377 7.162963 9.298820 2.822640 36 H 4.059117 5.511302 6.980794 11.047455 2.769217 37 H 3.259909 6.392846 7.979892 10.142291 3.499807 38 H 3.770641 1.950288 4.081803 9.653537 1.941776 39 H 5.273537 3.574483 4.984770 11.504370 2.711061 40 H 7.560411 6.030729 5.727855 15.020427 4.719813 41 H 7.576276 5.313137 5.863325 13.978921 4.712511 42 H 6.363931 3.225817 2.147385 12.788552 4.007221 43 H 3.351265 7.356611 8.685031 7.736102 5.834635 44 H 7.100958 2.100451 2.148386 11.829719 4.965673 45 H 4.100865 8.318303 9.928640 5.628261 7.126462 46 H 2.444742 5.689942 7.832298 5.650219 4.780703 47 H 5.840292 9.688355 11.446290 3.484483 8.901482 48 H 4.840821 7.570399 9.703643 3.489457 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480139 17 C 3.563011 3.644047 1.393744 3.627391 4.918466 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432174 4.393483 2.446658 4.862196 5.814055 20 C 4.733288 4.804581 2.435015 4.684623 6.165404 21 C 4.900762 2.535537 3.615908 6.121885 5.427471 22 C 3.916007 4.576063 6.192785 4.752214 2.437116 23 C 5.060804 5.081193 2.790246 5.191193 6.517450 24 C 4.939407 5.530796 7.036633 5.330402 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166609 6.682097 8.333414 6.593443 4.727561 27 C 5.211159 5.747889 7.034560 5.380242 4.114445 28 C 7.354622 7.797374 9.430518 7.667558 5.972631 29 C 6.571056 7.010599 8.300527 6.648681 5.498391 30 C 7.532646 7.944719 9.420313 7.695674 6.299093 31 C 8.911415 9.267253 10.721585 9.006368 7.714853 32 H 1.093124 2.826297 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758332 1.088596 2.834565 4.233023 3.100831 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769919 3.755746 39 H 3.750592 3.880418 2.126387 3.626155 4.949021 40 H 5.142541 5.073631 3.421957 5.642333 6.450193 41 H 5.617356 5.715875 3.420722 5.387356 7.026751 42 H 5.086883 2.874596 3.923991 6.397663 5.602760 43 H 4.950646 5.457025 7.195031 5.791830 3.496425 44 H 6.496964 4.463366 5.019269 7.290404 7.000795 45 H 6.353408 6.877761 8.607186 6.892695 4.856997 46 H 4.553379 5.128135 6.179805 4.627231 3.701628 47 H 8.295337 8.709887 10.418298 8.638860 6.870419 48 H 7.031989 7.427470 8.542419 6.982341 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821509 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729307 4.310801 6.798867 4.487948 4.987980 22 C 6.646706 7.297451 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798466 1.474481 9.249585 9.165305 25 C 4.861955 4.345265 7.250921 5.529781 5.066681 26 C 9.112484 9.156483 2.509589 10.475904 10.518602 27 C 8.083728 7.567624 2.480818 9.389355 8.941244 28 C 10.302028 10.145721 3.778048 11.659431 11.522392 29 C 9.400980 8.732639 3.759061 10.690195 10.097032 30 C 10.435956 9.960618 4.269542 11.761416 11.335893 31 C 11.783965 11.180482 5.703928 13.095586 12.546958 32 H 2.732620 3.834486 4.309851 3.952148 4.793979 33 H 4.128556 4.489985 3.600777 5.458342 5.742156 34 H 2.888380 4.132010 4.740903 4.163707 5.122265 35 H 4.573336 3.848957 4.086573 5.597080 5.005704 36 H 3.398190 2.998780 5.344250 4.179510 3.846821 37 H 4.559790 4.625171 4.298080 5.519354 5.571656 38 H 4.022770 2.918532 4.926471 5.081355 4.236777 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660744 4.801622 7.060735 4.346290 5.358938 43 H 7.565807 8.337006 2.207954 8.900170 9.581537 44 H 5.748222 4.895787 7.966435 6.310734 5.522876 45 H 9.241564 9.551487 2.739008 10.604807 10.885633 46 H 7.313448 6.601678 2.664370 8.576634 7.966107 47 H 11.237184 11.178213 4.653450 12.602206 12.552812 48 H 9.734366 8.808976 4.626269 10.970966 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868485 0.000000 23 C 5.043310 8.835298 0.000000 24 C 7.775668 2.538228 9.791868 0.000000 25 C 2.087990 7.680927 5.595092 7.925379 0.000000 26 C 8.844693 3.029944 11.092071 1.398755 9.069883 27 C 7.889246 3.766727 9.742781 1.398227 7.678720 28 C 9.864775 4.410949 12.192866 2.419302 9.875391 29 C 9.015256 4.948614 10.974845 2.418631 8.610419 30 C 9.945681 5.212614 12.144156 2.795255 9.669865 31 C 11.167824 6.623556 13.418106 4.229659 10.739279 32 H 4.940914 4.218814 4.815520 5.690457 6.035510 33 H 3.203846 3.832661 6.120533 4.605632 3.871772 34 H 2.648081 4.578733 5.108103 5.994948 4.136968 35 H 6.393207 4.854222 5.749664 4.886782 6.519107 36 H 6.153591 5.777893 4.341760 6.391553 6.577656 37 H 7.003250 4.628227 5.943322 5.360814 7.591878 38 H 3.702626 5.675474 5.133692 5.598720 3.171079 39 H 4.708113 7.286802 3.369637 7.427935 4.306942 40 H 4.986901 8.486819 2.159289 9.959134 6.266779 41 H 5.781238 9.433179 2.138943 9.846518 5.544529 42 H 1.080659 6.923238 5.139268 8.155117 3.146953 43 H 7.607679 1.079181 9.805853 2.942459 8.489465 44 H 3.132014 8.509057 6.182849 8.500625 1.080530 45 H 9.029457 2.734906 11.337361 2.159061 9.482309 46 H 7.255426 4.024910 8.833433 2.140989 6.933466 47 H 10.735283 5.073702 13.185214 3.402323 10.807150 48 H 9.313754 5.888651 11.124710 3.401640 8.674835 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809177 6.133866 8.073757 7.511004 8.384840 33 H 5.709579 4.866129 6.793966 6.099963 6.965715 34 H 7.037269 6.422660 8.245260 7.725895 8.553200 35 H 6.208876 4.685960 7.148641 5.868591 7.006717 36 H 7.673288 6.362451 8.730099 7.598714 8.701643 37 H 6.500631 5.568165 7.600435 6.816544 7.742315 38 H 6.934373 5.214807 7.774877 6.282935 7.495171 39 H 8.815333 7.018253 9.696785 8.090656 9.378237 40 H 11.126210 10.208078 12.358852 11.536324 12.551057 41 H 11.224215 9.494974 12.156479 10.573951 11.864478 42 H 9.154313 8.433592 10.255833 9.616215 10.469765 43 H 2.921023 4.307782 4.254800 5.307923 5.290332 44 H 9.644639 8.103593 10.338571 8.912559 10.006140 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282755 3.277210 0.000000 34 H 9.915862 2.613038 1.778631 0.000000 35 H 8.253170 3.057151 4.231622 4.726588 0.000000 36 H 9.984717 2.502766 4.713978 4.540447 1.774279 37 H 9.057409 2.480725 4.851979 4.875154 1.772862 38 H 8.660198 4.038193 2.586022 3.467530 3.459952 39 H 10.528906 4.291893 4.529121 4.591820 3.529981 40 H 13.912169 4.480255 6.133127 4.639566 6.470638 41 H 13.013095 5.771305 6.598840 6.124995 5.566016 42 H 11.739066 4.899325 3.588774 2.548361 6.825082 43 H 6.630672 5.153878 4.677157 5.364089 5.908647 44 H 10.977125 6.968152 4.766740 5.188991 7.119653 45 H 4.581282 6.841829 5.931439 7.069510 6.667516 46 H 4.598915 5.560681 4.360214 5.905409 3.838071 47 H 2.670947 8.953421 7.691470 9.091737 8.164378 48 H 2.672875 8.037526 6.577175 8.241461 6.090496 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804890 0.000000 39 H 3.128709 4.680008 2.435970 0.000000 40 H 4.990797 6.172178 6.056493 4.945695 0.000000 41 H 4.505571 6.271618 4.790544 2.501493 4.290932 42 H 6.420804 7.176784 4.530116 5.371939 4.624081 43 H 6.813192 5.588191 6.670866 8.347797 9.325433 44 H 7.261055 8.340701 3.696197 4.694892 7.081784 45 H 7.979219 6.701729 7.471948 9.321990 11.165785 46 H 5.535890 4.965248 4.288117 5.996065 9.448521 47 H 9.713296 8.508975 8.810406 10.755611 13.263515 48 H 7.846771 7.236280 6.354740 8.060406 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240427 0.000000 43 H 10.477865 7.589878 0.000000 44 H 5.812862 4.161989 9.319737 0.000000 45 H 11.661208 9.215375 2.264160 10.139452 0.000000 46 H 8.474613 7.866803 4.773335 7.333059 4.286455 47 H 13.207980 11.078398 4.708018 11.277667 2.455119 48 H 10.516638 10.006942 6.327840 8.855443 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991452245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1327 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2432 724. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 -0.000000987 -0.000000678 2 9 0.000000109 -0.000000843 -0.000000236 3 9 0.000000023 0.000000210 -0.000000055 4 8 -0.000000045 0.000000443 0.000000194 5 7 0.000000022 -0.000000362 0.000000960 6 7 0.000000109 -0.000000025 -0.000000555 7 7 -0.000000233 -0.000000026 0.000001094 8 7 -0.000000234 -0.000000435 0.000001626 9 7 -0.000000000 0.000001080 -0.000000005 10 6 -0.000000009 0.000000008 -0.000000056 11 6 0.000000086 -0.000000217 -0.000000506 12 6 -0.000000075 -0.000000467 0.000000437 13 6 0.000000006 0.000000053 -0.000000000 14 6 0.000000079 0.000000315 -0.000000923 15 6 0.000000007 -0.000000283 -0.000000452 16 6 -0.000000026 -0.000000390 -0.000000118 17 6 -0.000000056 0.000000504 0.000000108 18 6 0.000000071 -0.000000313 -0.000000447 19 6 0.000000172 -0.000000329 -0.000000068 20 6 -0.000000056 0.000000590 0.000000074 21 6 -0.000000049 -0.000000646 0.000001212 22 6 0.000000150 -0.000000794 -0.000000584 23 6 -0.000000099 0.000000150 -0.000000114 24 6 0.000000020 -0.000000029 -0.000000367 25 6 -0.000000143 0.000000122 0.000001717 26 6 0.000000113 -0.000000242 -0.000000364 27 6 0.000000015 0.000000462 -0.000000234 28 6 0.000000136 0.000000028 -0.000000419 29 6 0.000000002 0.000000810 -0.000000047 30 6 0.000000013 0.000000553 -0.000000199 31 6 -0.000000416 0.000000700 0.000000116 32 1 0.000000145 -0.000000444 -0.000000705 33 1 -0.000000011 -0.000000461 0.000000432 34 1 0.000000108 -0.000000822 0.000000267 35 1 0.000000017 0.000000636 -0.000000787 36 1 0.000000074 0.000000453 -0.000000923 37 1 0.000000126 0.000000220 -0.000001292 38 1 -0.000000143 0.000000462 0.000000562 39 1 -0.000000128 0.000000842 0.000000165 40 1 0.000000081 -0.000000667 -0.000000250 41 1 -0.000000135 0.000000957 0.000000123 42 1 0.000000048 -0.000001045 0.000001066 43 1 0.000000190 -0.000001109 -0.000000640 44 1 -0.000000251 0.000000296 0.000001883 45 1 0.000000143 -0.000000651 -0.000000619 46 1 -0.000000072 0.000000713 -0.000000091 47 1 0.000000034 -0.000000197 -0.000000418 48 1 -0.000000165 0.000001176 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000526 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 0.000000041 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= 9.09D-12 DEPred=-9.94D-12 R=-9.15D-01 Trust test=-9.15D-01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.95197630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85524 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 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D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D106 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.314993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739652 -1.759730 2.566665 2 9 0 -3.543443 -1.055017 1.754648 3 9 0 -7.013413 -1.082250 -1.381398 4 8 0 -0.862332 0.244474 -1.287218 5 7 0 -2.099021 2.037828 0.691478 6 7 0 1.536900 -1.035421 0.247047 7 7 0 -1.809555 2.731361 -0.433531 8 7 0 -3.459826 3.749828 0.707995 9 7 0 8.612170 1.017445 -1.643647 10 6 0 -1.548992 -0.227381 -0.153789 11 6 0 -0.892899 -1.582431 0.254261 12 6 0 -1.400883 0.801082 0.990612 13 6 0 -3.031321 -0.457732 -0.478492 14 6 0 -0.803448 -2.536946 -0.940220 15 6 0 0.470509 -1.411111 0.874464 16 6 0 -3.957856 -0.859285 0.478597 17 6 0 -3.517298 -0.278528 -1.772414 18 6 0 2.641095 -0.992001 1.073310 19 6 0 -5.295857 -1.076203 0.211077 20 6 0 -4.853223 -0.484081 -2.093817 21 6 0 -3.086798 2.660117 1.352033 22 6 0 2.395860 -1.350535 2.367410 23 6 0 -5.720544 -0.879299 -1.091542 24 6 0 3.935180 -0.570504 0.506054 25 6 0 -2.652977 3.745240 -0.378287 26 6 0 5.119435 -0.637645 1.247369 27 6 0 3.985955 -0.089367 -0.805802 28 6 0 6.322550 -0.229865 0.699574 29 6 0 5.185188 0.320043 -1.363219 30 6 0 6.361198 0.252946 -0.611899 31 6 0 7.606798 0.676028 -1.183738 32 1 0 -1.543583 -2.021507 1.015013 33 1 0 -0.341146 1.025298 1.121036 34 1 0 -1.805786 0.414219 1.924117 35 1 0 -0.140024 -2.123284 -1.698994 36 1 0 -1.788610 -2.697633 -1.382205 37 1 0 -0.408845 -3.503381 -0.619128 38 1 0 -1.035542 1.201909 -1.363745 39 1 0 -2.814131 0.022688 -2.538479 40 1 0 -5.978577 -1.386715 0.991359 41 1 0 -5.223755 -0.343245 -3.101747 42 1 0 -3.491555 2.291203 2.283644 43 1 0 3.081593 -1.391233 3.199724 44 1 0 -2.680973 4.504526 -1.146562 45 1 0 5.108596 -1.019381 2.261943 46 1 0 3.068358 -0.041304 -1.378728 47 1 0 7.236036 -0.286082 1.280168 48 1 0 5.216740 0.693687 -2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415982 0.000000 3 F 8.726753 4.677202 0.000000 4 O 4.629860 4.257931 6.293240 0.000000 5 N 5.098612 3.575244 6.179236 2.942916 0.000000 6 N 2.557510 5.299352 8.704130 3.122246 4.781455 7 N 5.972398 4.704376 6.520906 2.794749 1.352932 8 N 7.172552 4.918232 6.351576 4.797432 2.187009 9 N 9.349650 12.790716 15.768206 9.512660 11.010159 10 C 3.871287 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091069 6.355018 2.390539 3.840855 12 C 3.691015 2.935884 6.377606 2.405900 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909611 14 C 3.909408 4.118981 6.393312 2.803600 5.026879 15 C 1.748576 4.124723 7.823436 3.031550 4.304782 16 C 5.218948 1.355860 3.584093 3.730771 3.448746 17 C 6.256452 3.611618 3.608557 2.749144 3.667122 18 C 2.536731 6.222275 9.962091 4.401700 5.638649 19 C 6.514859 2.335384 2.342224 4.862635 4.488623 20 C 7.391051 4.105140 2.351971 4.136255 4.658704 21 C 5.970938 3.764683 6.074148 4.212983 1.341372 22 C 1.717605 5.978137 10.132125 5.149386 5.873134 23 C 7.476081 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597601 11.121873 5.186148 6.576425 25 C 7.105447 5.327739 6.582120 4.035831 2.089622 26 C 4.709789 8.687749 12.422322 6.556203 7.718373 27 C 4.970124 8.011255 11.059079 4.883554 6.617684 28 C 6.082373 9.956499 13.524235 7.469597 8.721546 29 C 6.287466 9.370212 12.278950 6.048469 7.760945 30 C 6.764311 10.267094 13.463101 7.255033 8.744135 31 C 8.194884 11.660124 14.726886 8.480749 9.978670 32 H 2.772962 2.341069 6.045166 3.301370 4.109914 33 H 3.318787 3.870902 7.431224 2.584765 2.073611 34 H 3.408546 2.281846 6.347065 3.351357 2.059488 35 H 4.370566 4.965088 6.959030 2.509496 5.183327 36 H 4.781773 3.951895 5.468823 3.085937 5.178910 37 H 3.809022 4.631955 7.075538 3.833851 5.939645 38 H 5.231706 4.594306 6.399424 0.975981 2.460425 39 H 6.470617 4.486010 4.493740 2.329026 3.873602 40 H 6.910523 2.573424 2.606447 5.833408 5.183471 41 H 8.348626 5.187932 2.590097 4.760246 5.460955 42 H 5.864578 3.388172 6.100509 4.883949 2.130338 43 H 2.453822 6.789138 11.090144 6.193765 6.699890 44 H 8.045473 6.330038 7.073701 4.634143 3.130760 45 H 4.441693 8.666971 12.657843 7.060160 7.985151 46 H 4.893055 7.386580 10.135368 3.942127 5.942252 47 H 6.784520 10.817280 14.517734 8.512140 9.637967 48 H 7.108814 9.843571 12.398719 6.192864 8.047509 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933856 2.250278 0.000000 9 N 7.605815 10.630815 12.598779 0.000000 10 C 3.215017 2.983338 4.495793 10.344974 0.000000 11 C 2.490622 4.463421 5.935316 10.035325 1.559848 12 C 3.543473 2.433346 3.607524 10.356030 1.545744 13 C 4.661414 3.415413 4.392599 11.794262 1.534859 14 C 3.023477 5.387397 7.021146 10.088725 2.551157 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502453 4.282513 4.641614 12.885324 2.569404 17 C 5.495092 3.710583 4.731109 12.199185 2.548880 18 C 1.379797 5.995188 7.735609 6.861010 4.432522 19 C 6.832974 5.202630 5.187341 14.186492 3.859096 20 C 6.827687 4.728587 5.264759 13.556328 3.840253 21 C 6.021344 2.196512 1.319623 12.187629 3.601387 22 C 2.309339 6.495588 7.940807 7.767780 4.814539 23 C 7.381511 5.363365 5.456922 14.468212 4.325069 24 C 2.456619 6.692318 8.566923 5.386746 5.534372 25 C 6.387554 1.319986 1.353158 11.659568 4.129274 26 C 3.740779 7.885844 9.651144 4.826643 6.826382 27 C 2.828671 6.456240 8.512970 4.829998 5.574927 28 C 4.874028 8.728341 10.560915 3.505542 7.917665 29 C 4.211916 7.456890 9.528359 3.508449 6.863787 30 C 5.066707 8.540232 10.508226 2.591493 7.937990 31 C 6.466827 9.667208 11.640321 1.157089 9.257723 32 H 3.324382 4.975820 6.088888 10.928999 2.141265 33 H 2.921896 2.735609 4.161711 9.370453 2.157146 34 H 4.010932 3.305702 3.916770 11.028446 2.189815 35 H 2.789731 5.287373 7.162969 9.298825 2.822640 36 H 4.059117 5.511297 6.980806 11.047460 2.769218 37 H 3.259910 6.392843 7.979899 10.142298 3.499807 38 H 3.770644 1.950287 4.081807 9.653534 1.941776 39 H 5.273540 3.574477 4.984786 11.504373 2.711062 40 H 7.560410 6.030721 5.727868 15.020423 4.719813 41 H 7.576278 5.313129 5.863346 13.978925 4.712511 42 H 6.363923 3.225817 2.147385 12.788519 4.007230 43 H 3.351265 7.356606 8.685010 7.736100 5.834632 44 H 7.100959 2.100451 2.148387 11.829704 4.965674 45 H 4.100862 8.318321 9.928644 5.628261 7.126466 46 H 2.444744 5.689913 7.832260 5.650219 4.780693 47 H 5.840290 9.688367 11.446284 3.484483 8.901483 48 H 4.840823 7.570372 9.703601 3.489456 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899896 3.873272 2.486675 0.000000 16 C 3.157091 3.091454 1.391306 3.844200 4.480138 17 C 3.563011 3.644047 1.393744 3.627392 4.918466 18 C 3.675400 4.422620 5.905069 4.278556 2.219603 19 C 4.432175 4.393483 2.446658 4.862200 5.814054 20 C 4.733288 4.804581 2.435015 4.684626 6.165404 21 C 4.900766 2.535537 3.615921 6.121893 5.427467 22 C 3.916007 4.576056 6.192782 4.752217 2.437116 23 C 5.060804 5.081193 2.790246 5.191197 6.517449 24 C 4.939407 5.530788 7.036632 5.330404 3.584172 25 C 5.646422 3.479899 4.221156 6.572853 6.157395 26 C 6.166608 6.682096 8.333414 6.593439 4.727560 27 C 5.211160 5.747871 7.034557 5.380251 4.114445 28 C 7.354621 7.797370 9.430518 7.667556 5.972631 29 C 6.571057 7.010581 8.300524 6.648690 5.498392 30 C 7.532647 7.944708 9.420311 7.695677 6.299093 31 C 8.911415 9.267240 10.721583 9.006372 7.714853 32 H 1.093124 2.826299 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141507 2.579858 34 H 2.758332 1.088596 2.834566 4.233023 3.100826 35 H 2.162070 4.168412 3.552927 1.089488 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442573 37 H 2.164986 4.701468 4.021584 1.092157 2.716924 38 H 3.223483 2.416015 2.742483 3.769917 3.755748 39 H 3.750592 3.880418 2.126387 3.626155 4.949022 40 H 5.142542 5.073631 3.421957 5.642339 6.450191 41 H 5.617356 5.715876 3.420722 5.387359 7.026751 42 H 5.086890 2.874596 3.924009 6.397674 5.602755 43 H 4.950646 5.457015 7.195027 5.791834 3.496425 44 H 6.496966 4.463367 5.019269 7.290405 7.000796 45 H 6.353405 6.877767 8.607188 6.892686 4.856995 46 H 4.553382 5.128109 6.179799 4.627246 3.701630 47 H 8.295335 8.709887 10.418300 8.638855 6.870418 48 H 7.031991 7.427447 8.542414 6.982353 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729320 4.310817 6.798853 4.487963 4.987998 22 C 6.646702 7.297450 1.365057 7.992969 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798467 1.474481 9.249583 9.165306 25 C 4.861956 4.345268 7.250917 5.529781 5.066684 26 C 9.112483 9.156485 2.509589 10.475903 10.518604 27 C 8.083723 7.567623 2.480818 9.389352 8.941244 28 C 10.302027 10.145724 3.778048 11.659430 11.522395 29 C 9.400976 8.732639 3.759061 10.690192 10.097033 30 C 10.435952 9.960619 4.269542 11.761414 11.335895 31 C 11.783962 11.180484 5.703928 13.095584 12.546960 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128556 4.489985 3.600768 5.458342 5.742156 34 H 2.888381 4.132011 4.740895 4.163707 5.122266 35 H 4.573339 3.848960 4.086575 5.597085 5.005709 36 H 3.398196 2.998781 5.344251 4.179518 3.846825 37 H 4.559794 4.625172 4.298082 5.519359 5.571658 38 H 4.022768 2.918530 4.926473 5.081352 4.236774 39 H 3.344956 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393703 1.083075 42 H 3.660766 4.801644 7.060717 4.346316 5.358965 43 H 7.565801 8.337004 2.207954 8.900165 9.581535 44 H 5.748221 4.895788 7.966433 6.310731 5.522876 45 H 9.241564 9.551489 2.739007 10.604807 10.885634 46 H 7.313442 6.601676 2.664370 8.576630 7.966107 47 H 11.237183 11.178215 4.653450 12.602206 12.552815 48 H 9.734360 8.808975 4.626269 10.970963 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868468 0.000000 23 C 5.043327 8.835295 0.000000 24 C 7.775652 2.538227 9.791868 0.000000 25 C 2.087990 7.680920 5.595093 7.925372 0.000000 26 C 8.844685 3.029945 11.092072 1.398755 9.069886 27 C 7.889217 3.766725 9.742780 1.398227 7.678698 28 C 9.864762 4.410949 12.192867 2.419302 9.875391 29 C 9.015225 4.948613 10.974845 2.418631 8.610395 30 C 9.945658 5.212613 12.144156 2.795255 9.669852 31 C 11.167798 6.623555 13.418107 4.229659 10.739264 32 H 4.940921 4.218814 4.815519 5.690456 6.035513 33 H 3.203841 3.832653 6.120533 4.605621 3.871773 34 H 2.648080 4.578722 5.108104 5.994938 4.136967 35 H 6.393213 4.854224 5.749670 4.886783 6.519109 36 H 6.153603 5.777895 4.341766 6.391554 6.577659 37 H 7.003257 4.628232 5.943326 5.360817 7.591880 38 H 3.702630 5.675474 5.133689 5.598721 3.171081 39 H 4.708128 7.286803 3.369637 7.427937 4.306947 40 H 4.986915 8.486814 2.159289 9.959131 6.266778 41 H 5.781256 9.433178 2.138943 9.846521 5.544533 42 H 1.080659 6.923216 5.139296 8.155095 3.146953 43 H 7.607657 1.079181 9.805849 2.942458 8.489453 44 H 3.132015 8.509052 6.182847 8.500621 1.080530 45 H 9.029458 2.734908 11.337362 2.159061 9.482323 46 H 7.255389 4.024908 8.833432 2.140989 6.933432 47 H 10.735276 5.073702 13.185215 3.402322 10.807156 48 H 9.313715 5.888650 11.124710 3.401640 8.674800 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073756 7.511005 8.384840 33 H 5.709578 4.866105 6.793961 6.099940 6.965701 34 H 7.037265 6.422642 8.245254 7.725877 8.553187 35 H 6.208872 4.685970 7.148639 5.868601 7.006720 36 H 7.673284 6.362459 8.730097 7.598722 8.701646 37 H 6.500626 5.568178 7.600432 6.816557 7.742320 38 H 6.934380 5.214799 7.774882 6.282927 7.495169 39 H 8.815336 7.018254 9.696789 8.090658 9.378240 40 H 11.126208 10.208075 12.358850 11.536321 12.551054 41 H 11.224218 9.494976 12.156483 10.573955 11.864481 42 H 9.154298 8.433560 10.255814 9.616181 10.469736 43 H 2.921025 4.307779 4.254800 5.307921 5.290330 44 H 9.644646 8.103573 10.338574 8.912537 10.006130 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282739 3.277212 0.000000 34 H 9.915848 2.613041 1.778631 0.000000 35 H 8.253174 3.057151 4.231618 4.726587 0.000000 36 H 9.984721 2.502766 4.713977 4.540450 1.774279 37 H 9.057415 2.480725 4.851978 4.875155 1.772862 38 H 8.660196 4.038194 2.586023 3.467531 3.459950 39 H 10.528909 4.291892 4.529121 4.591821 3.529983 40 H 13.912165 4.480256 6.133127 4.639567 6.470644 41 H 13.013100 5.771303 6.598839 6.124996 5.566020 42 H 11.739035 4.899335 3.588767 2.548361 6.825090 43 H 6.630669 5.153878 4.677147 5.364076 5.908650 44 H 10.977113 6.968154 4.766741 5.188991 7.119654 45 H 4.581282 6.841826 5.931447 7.069513 6.667506 46 H 4.598915 5.560683 4.360181 5.905385 3.838089 47 H 2.670946 8.953419 7.691470 9.091735 8.164372 48 H 2.672874 8.037528 6.577146 8.241438 6.090510 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971634 4.804889 0.000000 39 H 3.128707 4.680007 2.435968 0.000000 40 H 4.990805 6.172184 6.056490 4.945695 0.000000 41 H 4.505573 6.271620 4.790541 2.501493 4.290932 42 H 6.420822 7.176795 4.530121 5.371958 4.624106 43 H 6.813195 5.588198 6.670865 8.347796 9.325426 44 H 7.261055 8.340703 3.696199 4.694894 7.081780 45 H 7.979210 6.701715 7.471960 9.321993 11.165783 46 H 5.535904 4.965270 4.288100 5.996065 9.448517 47 H 9.713292 8.508968 8.810414 10.755615 13.263513 48 H 7.846783 7.236299 6.354726 8.060407 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240454 0.000000 43 H 10.477864 7.589849 0.000000 44 H 5.812862 4.161989 9.319729 0.000000 45 H 11.661210 9.215369 2.264165 10.139470 0.000000 46 H 8.474615 7.866766 4.773332 7.333027 4.286454 47 H 13.207984 11.078382 4.708019 11.277678 2.455119 48 H 10.516642 10.006901 6.327837 8.855409 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993879917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3582. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 343 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3582. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3368 1631. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000001148 -0.000000615 2 9 0.000000106 -0.000000868 -0.000000249 3 9 0.000000057 0.000000186 -0.000000064 4 8 -0.000000116 0.000000425 0.000000061 5 7 0.000000064 -0.000000429 0.000000854 6 7 0.000000189 0.000000081 -0.000000582 7 7 -0.000000033 0.000000066 0.000001131 8 7 -0.000000714 -0.000000562 0.000001408 9 7 -0.000000031 0.000000996 -0.000000010 10 6 0.000000024 0.000000062 -0.000000048 11 6 0.000000029 -0.000000221 -0.000000385 12 6 -0.000000036 -0.000000473 0.000000542 13 6 0.000000107 0.000000063 -0.000000037 14 6 0.000000107 0.000000319 -0.000000898 15 6 0.000000098 -0.000000210 -0.000000444 16 6 -0.000000084 -0.000000410 -0.000000011 17 6 -0.000000103 0.000000501 0.000000020 18 6 0.000000033 -0.000000335 -0.000000581 19 6 0.000000236 -0.000000355 -0.000000003 20 6 -0.000000039 0.000000604 0.000000076 21 6 -0.000000026 -0.000000526 0.000001285 22 6 0.000000121 -0.000000783 -0.000000616 23 6 -0.000000127 0.000000186 -0.000000192 24 6 -0.000000043 0.000000025 -0.000000351 25 6 0.000000062 0.000000132 0.000001935 26 6 0.000000017 -0.000000263 -0.000000269 27 6 -0.000000049 0.000000400 -0.000000222 28 6 0.000000161 -0.000000080 0.000000028 29 6 -0.000000345 0.000000768 -0.000000306 30 6 -0.000000091 0.000000501 -0.000000193 31 6 -0.000000001 0.000000919 -0.000000062 32 1 0.000000122 -0.000000412 -0.000000736 33 1 -0.000000039 -0.000000475 0.000000437 34 1 0.000000109 -0.000000811 0.000000272 35 1 0.000000026 0.000000636 -0.000000817 36 1 0.000000077 0.000000475 -0.000000900 37 1 0.000000104 0.000000248 -0.000001274 38 1 -0.000000152 0.000000467 0.000000564 39 1 -0.000000129 0.000000859 0.000000167 40 1 0.000000070 -0.000000684 -0.000000232 41 1 -0.000000132 0.000000958 0.000000122 42 1 0.000000024 -0.000001074 0.000001026 43 1 0.000000184 -0.000001155 -0.000000622 44 1 -0.000000236 0.000000274 0.000001899 45 1 0.000000176 -0.000000532 -0.000000658 46 1 0.000000021 0.000000665 -0.000000098 47 1 0.000000100 -0.000000143 -0.000000371 48 1 -0.000000139 0.000001132 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000532 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 0.000000094 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 1.46D-11 DEPred=-7.31D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.08972037D-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: 0.18981 0.81019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 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2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 -0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 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1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 -0.00000 0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 0.00000 -0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 -0.00000 0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07496 -0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 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0.00000 -0.71854 D7 1.40386 -0.00000 0.00000 -0.00000 0.00000 1.40387 D8 3.11046 -0.00000 -0.00000 -0.00000 -0.00000 3.11045 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 -0.00001 0.00000 -0.00001 -0.99010 D11 1.09652 -0.00000 -0.00001 0.00000 -0.00001 1.09652 D12 -3.12424 -0.00000 -0.00001 -0.00000 -0.00001 -3.12425 D13 2.11077 -0.00000 -0.00001 -0.00000 -0.00001 2.11076 D14 -2.08580 -0.00000 -0.00001 -0.00000 -0.00001 -2.08581 D15 -0.02337 -0.00000 -0.00001 -0.00000 -0.00001 -0.02339 D16 -0.00630 0.00000 0.00000 -0.00000 0.00000 -0.00630 D17 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D18 -3.11067 0.00000 0.00001 0.00000 0.00001 -3.11067 D19 0.03581 -0.00000 0.00001 0.00000 0.00001 0.03582 D20 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12295 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 -0.00000 0.00000 -0.00000 -3.13345 D24 0.00340 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.05642 D43 1.14112 0.00000 0.00000 0.00000 0.00000 1.14112 D44 -0.96059 0.00000 -0.00000 0.00000 0.00000 -0.96059 D45 -0.94714 0.00000 -0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 -0.00000 0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 -0.00000 0.00000 0.00000 1.14869 D48 -3.08334 -0.00000 -0.00000 0.00000 -0.00000 -3.08334 D49 0.06541 -0.00000 -0.00000 0.00000 0.00000 0.06541 D50 1.14233 -0.00000 -0.00000 0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 -0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 0.00000 -0.00000 0.00000 0.00000 -0.97506 D53 2.17368 0.00000 -0.00000 0.00000 0.00000 2.17368 D54 1.12245 0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 -0.00000 -0.00000 0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 -0.00000 0.00000 -0.00000 3.10991 D59 1.01872 0.00000 -0.00000 0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 -0.00000 0.00000 -0.00000 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0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 -0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 0.00000 0.00260 D86 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D87 3.13772 0.00000 0.00000 -0.00000 0.00000 3.13773 D88 0.00226 0.00000 -0.00000 -0.00000 -0.00000 0.00226 D89 -3.02256 -0.00000 -0.00002 0.00000 -0.00002 -3.02257 D90 0.11999 -0.00000 -0.00002 0.00000 -0.00002 0.11997 D91 0.12574 -0.00000 -0.00002 0.00000 -0.00002 0.12572 D92 -3.01490 -0.00000 -0.00002 0.00000 -0.00002 -3.01492 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 -0.00000 -0.00000 -0.00000 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-3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000009 0.000004 NO Predicted change in Energy=-3.186357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759738 2.566664 2 9 0 -3.543444 -1.055017 1.754648 3 9 0 -7.013410 -1.082251 -1.381404 4 8 0 -0.862331 0.244480 -1.287214 5 7 0 -2.099023 2.037829 0.691484 6 7 0 1.536901 -1.035417 0.247048 7 7 0 -1.809551 2.731368 -0.433521 8 7 0 -3.459840 3.749820 0.707993 9 7 0 8.612171 1.017436 -1.643653 10 6 0 -1.548992 -0.227378 -0.153787 11 6 0 -0.892899 -1.582428 0.254263 12 6 0 -1.400884 0.801083 0.990616 13 6 0 -3.031320 -0.457729 -0.478491 14 6 0 -0.803449 -2.536943 -0.940219 15 6 0 0.470510 -1.411109 0.874465 16 6 0 -3.957856 -0.859284 0.478596 17 6 0 -3.517295 -0.278524 -1.772414 18 6 0 2.641096 -0.992002 1.073309 19 6 0 -5.295857 -1.076203 0.211074 20 6 0 -4.853220 -0.484078 -2.093819 21 6 0 -3.086810 2.660110 1.352031 22 6 0 2.395863 -1.350542 2.367408 23 6 0 -5.720542 -0.879299 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652979 3.745242 -0.378281 26 6 0 5.119435 -0.637632 1.247372 27 6 0 3.985958 -0.089380 -0.805808 28 6 0 6.322550 -0.229854 0.699576 29 6 0 5.185191 0.320028 -1.363226 30 6 0 6.361199 0.252943 -0.611902 31 6 0 7.606799 0.676023 -1.183743 32 1 0 -1.543583 -2.021504 1.015015 33 1 0 -0.341147 1.025300 1.121042 34 1 0 -1.805788 0.414219 1.924121 35 1 0 -0.140025 -2.123281 -1.698993 36 1 0 -1.788610 -2.697629 -1.382203 37 1 0 -0.408846 -3.503378 -0.619127 38 1 0 -1.035540 1.201915 -1.363738 39 1 0 -2.814128 0.022694 -2.538477 40 1 0 -5.978577 -1.386716 0.991355 41 1 0 -5.223751 -0.343241 -3.101748 42 1 0 -3.491573 2.291190 2.283636 43 1 0 3.081598 -1.391248 3.199720 44 1 0 -2.680973 4.504529 -1.146554 45 1 0 5.108594 -1.019355 2.261952 46 1 0 3.068362 -0.041326 -1.378736 47 1 0 7.236034 -0.286061 1.280174 48 1 0 5.216744 0.693661 -2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415988 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629862 4.257932 6.293239 0.000000 5 N 5.098619 3.575244 6.179236 2.942916 0.000000 6 N 2.557510 5.299353 8.704129 3.122244 4.781454 7 N 5.972403 4.704378 6.520914 2.794750 1.352932 8 N 7.172563 4.918225 6.351563 4.797428 2.187009 9 N 9.349650 12.790719 15.768204 9.512660 11.010166 10 C 3.871290 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355017 2.390539 3.840854 12 C 3.691022 2.935884 6.377607 2.405901 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118979 6.393308 2.803602 5.026878 15 C 1.748576 4.124725 7.823436 3.031550 4.304783 16 C 5.218952 1.355860 3.584093 3.730771 3.448746 17 C 6.256455 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222278 9.962091 4.401700 5.638652 19 C 6.514863 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105140 2.351971 4.136255 4.658704 21 C 5.970949 3.764675 6.074135 4.212979 1.341372 22 C 1.717605 5.978143 10.132127 5.149387 5.873141 23 C 7.476084 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597604 11.121872 5.186148 6.576428 25 C 7.105454 5.327738 6.582119 4.035829 2.089622 26 C 4.709789 8.687751 12.422322 6.556201 7.718370 27 C 4.970124 8.011260 11.059078 4.883556 6.617696 28 C 6.082374 9.956501 13.524234 7.469595 8.721545 29 C 6.287467 9.370216 12.278949 6.048471 7.760956 30 C 6.764311 10.267097 13.463099 7.255033 8.744140 31 C 8.194884 11.660127 14.726884 8.480749 9.978676 32 H 2.772961 2.341069 6.045166 3.301370 4.109912 33 H 3.318795 3.870902 7.431224 2.584765 2.073611 34 H 3.408553 2.281847 6.347066 3.351357 2.059488 35 H 4.370563 4.965087 6.959025 2.509498 5.183328 36 H 4.781770 3.951892 5.468819 3.085939 5.178909 37 H 3.809015 4.631953 7.075535 3.833852 5.939644 38 H 5.231708 4.594307 6.399426 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910528 2.573424 2.606446 5.833408 5.183471 41 H 8.348628 5.187932 2.590097 4.760245 5.460955 42 H 5.864591 3.388158 6.100488 4.883944 2.130337 43 H 2.453821 6.789144 11.090147 6.193768 6.699900 44 H 8.045479 6.330038 7.073703 4.634142 3.130760 45 H 4.441693 8.666972 12.657843 7.060156 7.985142 46 H 4.893055 7.386586 10.135367 3.942133 5.942270 47 H 6.784520 10.817281 14.517733 8.512137 9.637962 48 H 7.108815 9.843576 12.398717 6.192867 8.047526 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630817 12.598795 0.000000 10 C 3.215016 2.983340 4.495788 10.344975 0.000000 11 C 2.490622 4.463422 5.935312 10.035325 1.559848 12 C 3.543474 2.433346 3.607524 10.356035 1.545744 13 C 4.661413 3.415418 4.392590 11.794262 1.534859 14 C 3.023478 5.387400 7.021140 10.088723 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502453 4.282517 4.641604 12.885325 2.569405 17 C 5.495090 3.710590 4.731097 12.199183 2.548880 18 C 1.379797 5.995188 7.735616 6.861010 4.432523 19 C 6.832974 5.202636 5.187329 14.186493 3.859096 20 C 6.827685 4.728594 5.264746 13.556326 3.840253 21 C 6.021346 2.196512 1.319623 12.187644 3.601382 22 C 2.309339 6.495591 7.940820 7.767781 4.814541 23 C 7.381510 5.363372 5.456909 14.468210 4.325069 24 C 2.456619 6.692317 8.566932 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659576 4.129272 26 C 3.740780 7.885836 9.651147 4.826643 6.826381 27 C 2.828670 6.456248 8.512988 4.829998 5.574930 28 C 4.874028 8.728334 10.560920 3.505542 7.917664 29 C 4.211916 7.456898 9.528378 3.508449 6.863790 30 C 5.066707 8.540232 10.508239 2.591493 7.937991 31 C 6.466827 9.667209 11.640335 1.157089 9.257724 32 H 3.324382 4.975820 6.088883 10.928999 2.141265 33 H 2.921897 2.735606 4.161714 9.370460 2.157146 34 H 4.010933 3.305702 3.916771 11.028452 2.189815 35 H 2.789732 5.287377 7.162966 9.298823 2.822641 36 H 4.059117 5.511301 6.980797 11.047458 2.769218 37 H 3.259911 6.392845 7.979893 10.142296 3.499807 38 H 3.770641 1.950288 4.081804 9.653534 1.941776 39 H 5.273537 3.574483 4.984776 11.504370 2.711061 40 H 7.560411 6.030727 5.727856 15.020425 4.719813 41 H 7.576276 5.313137 5.863332 13.978921 4.712511 42 H 6.363926 3.225817 2.147385 12.788537 4.007223 43 H 3.351265 7.356612 8.685027 7.736101 5.834635 44 H 7.100957 2.100451 2.148387 11.829710 4.965673 45 H 4.100864 8.318307 9.928640 5.628261 7.126463 46 H 2.444742 5.689930 7.832283 5.650219 4.780698 47 H 5.840291 9.688356 11.446286 3.484483 8.901481 48 H 4.840821 7.570386 9.703626 3.489456 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480139 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422624 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862197 5.814055 20 C 4.733287 4.804581 2.435015 4.684624 6.165403 21 C 4.900762 2.535537 3.615911 6.121887 5.427469 22 C 3.916007 4.576062 6.192784 4.752214 2.437116 23 C 5.060804 5.081193 2.790246 5.191194 6.517449 24 C 4.939407 5.530791 7.036632 5.330403 3.584172 25 C 5.646420 3.479898 4.221155 6.572852 6.157395 26 C 6.166609 6.682094 8.333413 6.593443 4.727561 27 C 5.211160 5.747881 7.034558 5.380246 4.114445 28 C 7.354622 7.797370 9.430517 7.667558 5.972631 29 C 6.571056 7.010590 8.300525 6.648686 5.498392 30 C 7.532646 7.944712 9.420311 7.695676 6.299093 31 C 8.911415 9.267245 10.721584 9.006371 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579860 34 H 2.758332 1.088596 2.834567 4.233023 3.100828 35 H 2.162070 4.168413 3.552925 1.089488 2.739092 36 H 2.173475 4.245184 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742484 3.769919 3.755747 39 H 3.750591 3.880419 2.126387 3.626155 4.949021 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617355 5.715876 3.420722 5.387357 7.026751 42 H 5.086883 2.874596 3.923995 6.397665 5.602757 43 H 4.950646 5.457023 7.195031 5.791830 3.496425 44 H 6.496965 4.463366 5.019269 7.290405 7.000796 45 H 6.353407 6.877761 8.607186 6.892693 4.856997 46 H 4.553380 5.128123 6.179803 4.627237 3.701629 47 H 8.295337 8.709884 10.418298 8.638860 6.870418 48 H 7.031989 7.427459 8.542416 6.982346 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729309 4.310806 6.798861 4.487951 4.987986 22 C 6.646705 7.297451 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798466 1.474481 9.249584 9.165305 25 C 4.861955 4.345267 7.250919 5.529780 5.066682 26 C 9.112483 9.156483 2.509589 10.475904 10.518602 27 C 8.083726 7.567623 2.480818 9.389353 8.941243 28 C 10.302027 10.145721 3.778048 11.659430 11.522393 29 C 9.400978 8.732638 3.759061 10.690193 10.097032 30 C 10.435954 9.960617 4.269542 11.761414 11.335893 31 C 11.783963 11.180482 5.703928 13.095584 12.546958 32 H 2.732621 3.834485 4.309851 3.952148 4.793978 33 H 4.128556 4.489985 3.600772 5.458342 5.742156 34 H 2.888382 4.132012 4.740898 4.163708 5.122267 35 H 4.573338 3.848958 4.086574 5.597082 5.005706 36 H 3.398193 2.998780 5.344250 4.179513 3.846822 37 H 4.559792 4.625171 4.298081 5.519356 5.571656 38 H 4.022769 2.918532 4.926472 5.081353 4.236776 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660748 4.801628 7.060728 4.346296 5.358946 43 H 7.565805 8.337006 2.207954 8.900169 9.581537 44 H 5.748221 4.895788 7.966434 6.310732 5.522877 45 H 9.241564 9.551487 2.739008 10.604807 10.885633 46 H 7.313445 6.601677 2.664370 8.576632 7.966106 47 H 11.237183 11.178213 4.653450 12.602205 12.552813 48 H 9.734363 8.808974 4.626269 10.970964 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868481 0.000000 23 C 5.043315 8.835297 0.000000 24 C 7.775661 2.538227 9.791868 0.000000 25 C 2.087990 7.680927 5.595093 7.925375 0.000000 26 C 8.844688 3.029944 11.092071 1.398755 9.069882 27 C 7.889234 3.766726 9.742780 1.398227 7.678710 28 C 9.864768 4.410949 12.192866 2.419302 9.875388 29 C 9.015243 4.948614 10.974844 2.418631 8.610407 30 C 9.945670 5.212613 12.144155 2.795255 9.669857 31 C 11.167812 6.623555 13.418105 4.229659 10.739270 32 H 4.940915 4.218814 4.815519 5.690457 6.035511 33 H 3.203845 3.832660 6.120534 4.605626 3.871772 34 H 2.648080 4.578729 5.108105 5.994941 4.136968 35 H 6.393209 4.854221 5.749666 4.886783 6.519109 36 H 6.153594 5.777893 4.341762 6.391554 6.577657 37 H 7.003252 4.628227 5.943323 5.360816 7.591879 38 H 3.702627 5.675475 5.133691 5.598719 3.171080 39 H 4.708118 7.286803 3.369636 7.427935 4.306946 40 H 4.986904 8.486818 2.159289 9.959133 6.266777 41 H 5.781244 9.433178 2.138943 9.846519 5.544532 42 H 1.080659 6.923232 5.139275 8.155107 3.146953 43 H 7.607675 1.079181 9.805852 2.942459 8.489464 44 H 3.132015 8.509057 6.182848 8.500622 1.080530 45 H 9.029456 2.734907 11.337361 2.159061 9.482312 46 H 7.255411 4.024909 8.833432 2.140989 6.933452 47 H 10.735278 5.073702 13.185214 3.402323 10.807149 48 H 9.313738 5.888651 11.124709 3.401640 8.674820 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133866 8.073757 7.511005 8.384840 33 H 5.709576 4.866118 6.793961 6.099951 6.965707 34 H 7.037264 6.422651 8.245254 7.725885 8.553192 35 H 6.208875 4.685965 7.148641 5.868596 7.006719 36 H 7.673288 6.362455 8.730100 7.598718 8.701645 37 H 6.500631 5.568171 7.600436 6.816550 7.742319 38 H 6.934374 5.214803 7.774877 6.282930 7.495168 39 H 8.815333 7.018253 9.696786 8.090656 9.378237 40 H 11.126209 10.208077 12.358851 11.536322 12.551055 41 H 11.224216 9.494974 12.156480 10.573952 11.864478 42 H 9.154305 8.433579 10.255824 9.616201 10.469752 43 H 2.921023 4.307781 4.254800 5.307923 5.290331 44 H 9.644639 8.103584 10.338569 8.912549 10.006133 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282746 3.277211 0.000000 34 H 9.915853 2.613039 1.778631 0.000000 35 H 8.253173 3.057151 4.231620 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540449 1.774279 37 H 9.057413 2.480725 4.851978 4.875154 1.772862 38 H 8.660195 4.038193 2.586021 3.467530 3.459952 39 H 10.528906 4.291892 4.529121 4.591822 3.529981 40 H 13.912167 4.480256 6.133128 4.639568 6.470641 41 H 13.013096 5.771304 6.598840 6.124997 5.566017 42 H 11.739052 4.899326 3.588772 2.548361 6.825084 43 H 6.630671 5.153878 4.677157 5.364085 5.908647 44 H 10.977117 6.968153 4.766740 5.188991 7.119654 45 H 4.581282 6.841828 5.931439 7.069508 6.667513 46 H 4.598915 5.560682 4.360199 5.905398 3.838078 47 H 2.670947 8.953421 7.691467 9.091733 8.164377 48 H 2.672875 8.037526 6.577161 8.241449 6.090502 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128707 4.680007 2.435970 0.000000 40 H 4.990801 6.172180 6.056492 4.945695 0.000000 41 H 4.505571 6.271618 4.790543 2.501493 4.290932 42 H 6.420808 7.176786 4.530117 5.371945 4.624086 43 H 6.813192 5.588191 6.670867 8.347797 9.325431 44 H 7.261055 8.340702 3.696198 4.694894 7.081781 45 H 7.979217 6.701726 7.471951 9.321991 11.165784 46 H 5.535895 4.965257 4.288110 5.996064 9.448519 47 H 9.713296 8.508975 8.810407 10.755611 13.263514 48 H 7.846776 7.236289 6.354733 8.060405 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240435 0.000000 43 H 10.477865 7.589871 0.000000 44 H 5.812864 4.161989 9.319738 0.000000 45 H 11.661208 9.215371 2.264162 10.139456 0.000000 46 H 8.474613 7.866788 4.773335 7.333046 4.286455 47 H 13.207981 11.078390 4.708018 11.277668 2.455119 48 H 10.516639 10.006925 6.327839 8.855428 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992692467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3243 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1285 578. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000001021 -0.000000673 2 9 0.000000121 -0.000000857 -0.000000212 3 9 0.000000011 0.000000199 -0.000000067 4 8 -0.000000098 0.000000440 0.000000120 5 7 -0.000000025 -0.000000384 0.000000887 6 7 0.000000112 -0.000000001 -0.000000494 7 7 -0.000000140 0.000000058 0.000001118 8 7 -0.000000304 -0.000000463 0.000001581 9 7 -0.000000076 0.000001032 0.000000025 10 6 0.000000016 0.000000010 0.000000009 11 6 0.000000076 -0.000000167 -0.000000478 12 6 -0.000000001 -0.000000484 0.000000455 13 6 0.000000053 0.000000054 -0.000000043 14 6 0.000000080 0.000000321 -0.000000910 15 6 0.000000081 -0.000000295 -0.000000477 16 6 0.000000015 -0.000000386 -0.000000068 17 6 -0.000000090 0.000000509 0.000000050 18 6 0.000000099 -0.000000317 -0.000000494 19 6 0.000000089 -0.000000340 -0.000000104 20 6 -0.000000060 0.000000587 0.000000074 21 6 -0.000000066 -0.000000597 0.000001239 22 6 0.000000139 -0.000000790 -0.000000612 23 6 -0.000000040 0.000000172 -0.000000108 24 6 0.000000004 -0.000000011 -0.000000352 25 6 -0.000000110 0.000000033 0.000001740 26 6 0.000000072 -0.000000268 -0.000000392 27 6 -0.000000031 0.000000480 -0.000000199 28 6 0.000000083 -0.000000014 -0.000000256 29 6 -0.000000138 0.000000779 -0.000000122 30 6 -0.000000040 0.000000527 -0.000000168 31 6 -0.000000132 0.000000817 -0.000000018 32 1 0.000000127 -0.000000450 -0.000000696 33 1 -0.000000017 -0.000000462 0.000000445 34 1 0.000000076 -0.000000824 0.000000280 35 1 0.000000023 0.000000645 -0.000000796 36 1 0.000000064 0.000000458 -0.000000920 37 1 0.000000122 0.000000224 -0.000001292 38 1 -0.000000134 0.000000479 0.000000554 39 1 -0.000000122 0.000000849 0.000000172 40 1 0.000000093 -0.000000671 -0.000000229 41 1 -0.000000126 0.000000954 0.000000135 42 1 0.000000010 -0.000001052 0.000001074 43 1 0.000000199 -0.000001116 -0.000000630 44 1 -0.000000257 0.000000296 0.000001903 45 1 0.000000158 -0.000000626 -0.000000613 46 1 -0.000000040 0.000000686 -0.000000107 47 1 0.000000072 -0.000000179 -0.000000391 48 1 -0.000000153 0.000001167 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 Search for a local minimum. Step number 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= -4.73D-11 DEPred=-3.19D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.07892197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.260577D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759742 2.566663 2 9 0 -3.543445 -1.055015 1.754648 3 9 0 -7.013408 -1.082253 -1.381406 4 8 0 -0.862331 0.244482 -1.287212 5 7 0 -2.099024 2.037831 0.691486 6 7 0 1.536901 -1.035414 0.247049 7 7 0 -1.809549 2.731371 -0.433517 8 7 0 -3.459848 3.749816 0.707990 9 7 0 8.612172 1.017432 -1.643656 10 6 0 -1.548992 -0.227375 -0.153785 11 6 0 -0.892899 -1.582426 0.254264 12 6 0 -1.400885 0.801085 0.990618 13 6 0 -3.031320 -0.457727 -0.478490 14 6 0 -0.803449 -2.536941 -0.940217 15 6 0 0.470510 -1.411108 0.874465 16 6 0 -3.957856 -0.859283 0.478596 17 6 0 -3.517294 -0.278523 -1.772414 18 6 0 2.641097 -0.992002 1.073309 19 6 0 -5.295856 -1.076203 0.211073 20 6 0 -4.853219 -0.484077 -2.093819 21 6 0 -3.086817 2.660107 1.352029 22 6 0 2.395865 -1.350546 2.367407 23 6 0 -5.720541 -0.879299 -1.091547 24 6 0 3.935182 -0.570504 0.506053 25 6 0 -2.652981 3.745242 -0.378280 26 6 0 5.119435 -0.637629 1.247373 27 6 0 3.985959 -0.089383 -0.805809 28 6 0 6.322551 -0.229852 0.699576 29 6 0 5.185192 0.320024 -1.363228 30 6 0 6.361200 0.252942 -0.611903 31 6 0 7.606800 0.676020 -1.183745 32 1 0 -1.543583 -2.021501 1.015016 33 1 0 -0.341148 1.025303 1.121044 34 1 0 -1.805788 0.414220 1.924123 35 1 0 -0.140025 -2.123279 -1.698992 36 1 0 -1.788611 -2.697627 -1.382202 37 1 0 -0.408846 -3.503376 -0.619125 38 1 0 -1.035539 1.201918 -1.363736 39 1 0 -2.814126 0.022695 -2.538477 40 1 0 -5.978577 -1.386717 0.991354 41 1 0 -5.223749 -0.343241 -3.101750 42 1 0 -3.491584 2.291184 2.283631 43 1 0 3.081601 -1.391255 3.199718 44 1 0 -2.680974 4.504531 -1.146552 45 1 0 5.108595 -1.019349 2.261953 46 1 0 3.068363 -0.041331 -1.378738 47 1 0 7.236034 -0.286058 1.280174 48 1 0 5.216745 0.693655 -2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629864 4.257932 6.293239 0.000000 5 N 5.098624 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299354 8.704128 3.122243 4.781454 7 N 5.972406 4.704379 6.520918 2.794751 1.352932 8 N 7.172569 4.918220 6.351555 4.797426 2.187009 9 N 9.349651 12.790721 15.768203 9.512661 11.010170 10 C 3.871292 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691026 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909403 4.118978 6.393306 2.803602 5.026878 15 C 1.748576 4.124726 7.823435 3.031550 4.304784 16 C 5.218954 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222279 9.962091 4.401700 5.638655 19 C 6.514865 2.335384 2.342224 4.862634 4.488623 20 C 7.391054 4.105140 2.351971 4.136254 4.658705 21 C 5.970955 3.764670 6.074129 4.212977 1.341372 22 C 1.717605 5.978145 10.132128 5.149388 5.873146 23 C 7.476085 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597605 11.121871 5.186148 6.576431 25 C 7.105459 5.327737 6.582119 4.035828 2.089622 26 C 4.709789 8.687752 12.422321 6.556201 7.718371 27 C 4.970124 8.011261 11.059077 4.883557 6.617700 28 C 6.082374 9.956503 13.524233 7.469595 8.721547 29 C 6.287467 9.370218 12.278947 6.048472 7.760960 30 C 6.764312 10.267098 13.463098 7.255033 8.744143 31 C 8.194885 11.660128 14.726883 8.480749 9.978679 32 H 2.772961 2.341068 6.045165 3.301370 4.109911 33 H 3.318799 3.870902 7.431225 2.584765 2.073611 34 H 3.408558 2.281847 6.347067 3.351357 2.059488 35 H 4.370562 4.965086 6.959022 2.509499 5.183329 36 H 4.781768 3.951891 5.468815 3.085940 5.178908 37 H 3.809012 4.631952 7.075532 3.833853 5.939644 38 H 5.231710 4.594307 6.399428 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910530 2.573424 2.606446 5.833408 5.183472 41 H 8.348628 5.187932 2.590097 4.760245 5.460956 42 H 5.864598 3.388150 6.100477 4.883941 2.130337 43 H 2.453821 6.789147 11.090148 6.193770 6.699906 44 H 8.045483 6.330037 7.073705 4.634141 3.130760 45 H 4.441693 8.666973 12.657843 7.060156 7.985142 46 H 4.893056 7.386587 10.135366 3.942134 5.942275 47 H 6.784520 10.817282 14.517732 8.512136 9.637963 48 H 7.108815 9.843578 12.398716 6.192868 8.047531 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630819 12.598803 0.000000 10 C 3.215016 2.983341 4.495785 10.344975 0.000000 11 C 2.490622 4.463422 5.935310 10.035324 1.559848 12 C 3.543474 2.433346 3.607523 10.356038 1.545744 13 C 4.661413 3.415420 4.392584 11.794262 1.534859 14 C 3.023479 5.387401 7.021136 10.088722 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282519 4.641598 12.885326 2.569405 17 C 5.495089 3.710593 4.731091 12.199182 2.548880 18 C 1.379797 5.995188 7.735621 6.861010 4.432523 19 C 6.832973 5.202639 5.187322 14.186493 3.859096 20 C 6.827684 4.728598 5.264739 13.556324 3.840253 21 C 6.021347 2.196512 1.319623 12.187652 3.601380 22 C 2.309339 6.495593 7.940827 7.767781 4.814542 23 C 7.381509 5.363376 5.456901 14.468210 4.325069 24 C 2.456619 6.692317 8.566937 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659580 4.129271 26 C 3.740780 7.885834 9.651151 4.826643 6.826381 27 C 2.828669 6.456251 8.512995 4.829998 5.574931 28 C 4.874029 8.728333 10.560926 3.505542 7.917665 29 C 4.211915 7.456900 9.528386 3.508449 6.863791 30 C 5.066707 8.540233 10.508246 2.591493 7.937991 31 C 6.466827 9.667210 11.640343 1.157089 9.257724 32 H 3.324383 4.975820 6.088879 10.928999 2.141265 33 H 2.921897 2.735604 4.161716 9.370463 2.157146 34 H 4.010933 3.305702 3.916771 11.028455 2.189815 35 H 2.789732 5.287378 7.162963 9.298822 2.822641 36 H 4.059118 5.511303 6.980792 11.047457 2.769218 37 H 3.259912 6.392847 7.979890 10.142295 3.499807 38 H 3.770640 1.950289 4.081802 9.653534 1.941776 39 H 5.273536 3.574487 4.984770 11.504369 2.711061 40 H 7.560411 6.030730 5.727850 15.020425 4.719814 41 H 7.576275 5.313141 5.863325 13.978919 4.712511 42 H 6.363927 3.225817 2.147385 12.788547 4.007219 43 H 3.351265 7.356616 8.685038 7.736102 5.834637 44 H 7.100956 2.100451 2.148387 11.829713 4.965673 45 H 4.100865 8.318304 9.928643 5.628261 7.126463 46 H 2.444741 5.689934 7.832291 5.650219 4.780700 47 H 5.840292 9.688354 11.446291 3.484483 8.901481 48 H 4.840821 7.570390 9.703634 3.489457 7.181961 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675400 4.422625 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900760 2.535537 3.615905 6.121884 5.427470 22 C 3.916007 4.576065 6.192786 4.752213 2.437116 23 C 5.060803 5.081194 2.790246 5.191191 6.517449 24 C 4.939407 5.530793 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157395 26 C 6.166609 6.682095 8.333413 6.593443 4.727561 27 C 5.211159 5.747884 7.034558 5.380245 4.114445 28 C 7.354622 7.797371 9.430517 7.667558 5.972631 29 C 6.571056 7.010593 8.300525 6.648684 5.498391 30 C 7.532646 7.944715 9.420311 7.695676 6.299093 31 C 8.911415 9.267248 10.721583 9.006370 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233023 3.100829 35 H 2.162070 4.168414 3.552924 1.089489 2.739092 36 H 2.173475 4.245184 2.716278 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755746 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073632 3.421957 5.642333 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086880 2.874595 3.923987 6.397660 5.602758 43 H 4.950645 5.457028 7.195032 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353408 6.877761 8.607186 6.892695 4.856997 46 H 4.553379 5.128127 6.179803 4.627234 3.701628 47 H 8.295337 8.709885 10.418298 8.638860 6.870419 48 H 7.031989 7.427463 8.542416 6.982344 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729303 4.310800 6.798866 4.487944 4.987979 22 C 6.646707 7.297452 1.365057 7.992973 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798466 1.474481 9.249584 9.165304 25 C 4.861953 4.345266 7.250921 5.529779 5.066682 26 C 9.112484 9.156482 2.509589 10.475904 10.518601 27 C 8.083727 7.567622 2.480818 9.389353 8.941242 28 C 10.302028 10.145721 3.778048 11.659431 11.522392 29 C 9.400979 8.732637 3.759061 10.690193 10.097030 30 C 10.435954 9.960616 4.269542 11.761414 11.335892 31 C 11.783963 11.180481 5.703928 13.095584 12.546957 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600775 5.458343 5.742156 34 H 2.888383 4.132013 4.740900 4.163710 5.122268 35 H 4.573336 3.848956 4.086574 5.597080 5.005703 36 H 3.398191 2.998779 5.344250 4.179510 3.846820 37 H 4.559790 4.625170 4.298080 5.519353 5.571654 38 H 4.022770 2.918533 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660738 4.801620 7.060734 4.346285 5.358936 43 H 7.565808 8.337007 2.207954 8.900171 9.581538 44 H 5.748220 4.895788 7.966435 6.310732 5.522878 45 H 9.241564 9.551487 2.739008 10.604807 10.885633 46 H 7.313446 6.601676 2.664370 8.576632 7.966105 47 H 11.237184 11.178212 4.653450 12.602206 12.552812 48 H 9.734363 8.808973 4.626269 10.970964 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043308 8.835298 0.000000 24 C 7.775666 2.538228 9.791868 0.000000 25 C 2.087989 7.680931 5.595092 7.925377 0.000000 26 C 8.844693 3.029944 11.092071 1.398755 9.069883 27 C 7.889241 3.766727 9.742780 1.398227 7.678715 28 C 9.864774 4.410949 12.192865 2.419302 9.875390 29 C 9.015250 4.948614 10.974844 2.418631 8.610412 30 C 9.945677 5.212613 12.144154 2.795255 9.669861 31 C 11.167819 6.623556 13.418105 4.229659 10.739274 32 H 4.940911 4.218814 4.815518 5.690457 6.035509 33 H 3.203847 3.832665 6.120534 4.605628 3.871772 34 H 2.648081 4.578733 5.108106 5.994943 4.136968 35 H 6.393206 4.854220 5.749664 4.886783 6.519108 36 H 6.153589 5.777892 4.341759 6.391554 6.577656 37 H 7.003248 4.628224 5.943321 5.360816 7.591878 38 H 3.702625 5.675476 5.133693 5.598719 3.171079 39 H 4.708113 7.286803 3.369636 7.427934 4.306945 40 H 4.986897 8.486820 2.159289 9.959133 6.266777 41 H 5.781238 9.433178 2.138943 9.846517 5.544532 42 H 1.080659 6.923241 5.139265 8.155114 3.146953 43 H 7.607685 1.079181 9.805853 2.942459 8.489470 44 H 3.132014 8.509061 6.182849 8.500623 1.080530 45 H 9.029459 2.734906 11.337361 2.159061 9.482311 46 H 7.255419 4.024910 8.833431 2.140989 6.933458 47 H 10.735283 5.073702 13.185213 3.402323 10.807150 48 H 9.313746 5.888651 11.124708 3.401640 8.674826 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709577 4.866121 6.793962 6.099955 6.965709 34 H 7.037265 6.422653 8.245255 7.725888 8.553194 35 H 6.208876 4.685963 7.148642 5.868595 7.006719 36 H 7.673288 6.362454 8.730100 7.598717 8.701645 37 H 6.500632 5.568169 7.600436 6.816548 7.742318 38 H 6.934373 5.214804 7.774876 6.282931 7.495168 39 H 8.815332 7.018251 9.696784 8.090655 9.378235 40 H 11.126210 10.208077 12.358851 11.536323 12.551056 41 H 11.224214 9.494972 12.156478 10.573950 11.864476 42 H 9.154312 8.433587 10.255832 9.616209 10.469761 43 H 2.921023 4.307782 4.254800 5.307923 5.290332 44 H 9.644639 8.103588 10.338570 8.912553 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282748 3.277210 0.000000 34 H 9.915856 2.613038 1.778631 0.000000 35 H 8.253172 3.057151 4.231621 4.726587 0.000000 36 H 9.984719 2.502766 4.713978 4.540448 1.774279 37 H 9.057412 2.480725 4.851979 4.875153 1.772862 38 H 8.660195 4.038193 2.586020 3.467530 3.459953 39 H 10.528904 4.291892 4.529121 4.591822 3.529980 40 H 13.912167 4.480255 6.133129 4.639569 6.470639 41 H 13.013094 5.771303 6.598840 6.124998 5.566014 42 H 11.739062 4.899321 3.588776 2.548361 6.825080 43 H 6.630671 5.153878 4.677162 5.364089 5.908645 44 H 10.977120 6.968151 4.766739 5.188991 7.119654 45 H 4.581282 6.841829 5.931439 7.069508 6.667515 46 H 4.598915 5.560681 4.360204 5.905402 3.838076 47 H 2.670947 8.953421 7.691468 9.091733 8.164378 48 H 2.672875 8.037526 6.577166 8.241453 6.090500 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128707 4.680006 2.435971 0.000000 40 H 4.990798 6.172178 6.056493 4.945695 0.000000 41 H 4.505569 6.271615 4.790544 2.501493 4.290932 42 H 6.420800 7.176781 4.530115 5.371938 4.624075 43 H 6.813190 5.588188 6.670869 8.347798 9.325434 44 H 7.261055 8.340702 3.696198 4.694894 7.081781 45 H 7.979218 6.701728 7.471949 9.321989 11.165785 46 H 5.535894 4.965254 4.288112 5.996063 9.448520 47 H 9.713297 8.508976 8.810406 10.755610 13.263515 48 H 7.846774 7.236286 6.354734 8.060404 11.875638 41 42 43 44 45 41 H 0.000000 42 H 6.240426 0.000000 43 H 10.477865 7.589883 0.000000 44 H 5.812865 4.161989 9.319744 0.000000 45 H 11.661207 9.215377 2.264160 10.139454 0.000000 46 H 8.474612 7.866796 4.773335 7.333052 4.286455 47 H 13.207979 11.078397 4.708018 11.277667 2.455119 48 H 10.516637 10.006934 6.327840 8.855434 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992278465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 -0.000000954 -0.000000691 2 9 0.000000118 -0.000000851 -0.000000220 3 9 -0.000000024 0.000000209 -0.000000070 4 8 -0.000000053 0.000000440 0.000000146 5 7 -0.000000067 -0.000000430 0.000000904 6 7 0.000000092 -0.000000070 -0.000000485 7 7 -0.000000193 0.000000067 0.000001144 8 7 -0.000000112 -0.000000363 0.000001659 9 7 -0.000000111 0.000001043 0.000000042 10 6 -0.000000002 -0.000000017 0.000000036 11 6 0.000000075 -0.000000154 -0.000000516 12 6 0.000000002 -0.000000475 0.000000394 13 6 -0.000000002 0.000000039 -0.000000034 14 6 0.000000082 0.000000305 -0.000000919 15 6 0.000000068 -0.000000329 -0.000000490 16 6 0.000000044 -0.000000376 -0.000000092 17 6 -0.000000088 0.000000515 0.000000073 18 6 0.000000097 -0.000000291 -0.000000444 19 6 0.000000055 -0.000000334 -0.000000135 20 6 -0.000000078 0.000000585 0.000000076 21 6 -0.000000033 -0.000000645 0.000001215 22 6 0.000000159 -0.000000799 -0.000000587 23 6 0.000000012 0.000000164 -0.000000066 24 6 0.000000031 -0.000000022 -0.000000358 25 6 -0.000000237 -0.000000000 0.000001626 26 6 0.000000089 -0.000000266 -0.000000429 27 6 -0.000000035 0.000000498 -0.000000194 28 6 0.000000043 -0.000000016 -0.000000297 29 6 -0.000000101 0.000000781 -0.000000078 30 6 -0.000000038 0.000000538 -0.000000165 31 6 -0.000000103 0.000000802 -0.000000031 32 1 0.000000153 -0.000000461 -0.000000685 33 1 0.000000011 -0.000000452 0.000000460 34 1 0.000000056 -0.000000844 0.000000278 35 1 0.000000020 0.000000648 -0.000000785 36 1 0.000000067 0.000000452 -0.000000926 37 1 0.000000124 0.000000225 -0.000001303 38 1 -0.000000128 0.000000487 0.000000555 39 1 -0.000000113 0.000000848 0.000000174 40 1 0.000000105 -0.000000668 -0.000000230 41 1 -0.000000128 0.000000958 0.000000134 42 1 0.000000001 -0.000001036 0.000001090 43 1 0.000000197 -0.000001095 -0.000000642 44 1 -0.000000266 0.000000309 0.000001905 45 1 0.000000152 -0.000000650 -0.000000598 46 1 -0.000000056 0.000000688 -0.000000115 47 1 0.000000071 -0.000000177 -0.000000395 48 1 -0.000000148 0.000001176 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.83895737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 -0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 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A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 -0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 -0.00000 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0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000013 0.000004 NO Predicted change in Energy=-8.143997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739652 -1.759731 2.566665 2 9 0 -3.543442 -1.055017 1.754648 3 9 0 -7.013413 -1.082251 -1.381398 4 8 0 -0.862332 0.244473 -1.287219 5 7 0 -2.099021 2.037828 0.691477 6 7 0 1.536900 -1.035421 0.247047 7 7 0 -1.809557 2.731360 -0.433533 8 7 0 -3.459824 3.749830 0.707996 9 7 0 8.612170 1.017446 -1.643645 10 6 0 -1.548992 -0.227381 -0.153790 11 6 0 -0.892899 -1.582432 0.254261 12 6 0 -1.400883 0.801081 0.990611 13 6 0 -3.031321 -0.457732 -0.478492 14 6 0 -0.803449 -2.536947 -0.940220 15 6 0 0.470509 -1.411111 0.874464 16 6 0 -3.957856 -0.859286 0.478597 17 6 0 -3.517298 -0.278529 -1.772414 18 6 0 2.641095 -0.992002 1.073310 19 6 0 -5.295857 -1.076203 0.211077 20 6 0 -4.853224 -0.484081 -2.093817 21 6 0 -3.086795 2.660119 1.352034 22 6 0 2.395860 -1.350536 2.367410 23 6 0 -5.720545 -0.879300 -1.091542 24 6 0 3.935180 -0.570504 0.506054 25 6 0 -2.652977 3.745240 -0.378288 26 6 0 5.119435 -0.637647 1.247369 27 6 0 3.985955 -0.089365 -0.805801 28 6 0 6.322550 -0.229866 0.699574 29 6 0 5.185187 0.320045 -1.363218 30 6 0 6.361197 0.252947 -0.611898 31 6 0 7.606798 0.676030 -1.183737 32 1 0 -1.543583 -2.021507 1.015013 33 1 0 -0.341145 1.025297 1.121035 34 1 0 -1.805786 0.414219 1.924117 35 1 0 -0.140024 -2.123286 -1.698993 36 1 0 -1.788610 -2.697633 -1.382205 37 1 0 -0.408846 -3.503382 -0.619128 38 1 0 -1.035544 1.201908 -1.363747 39 1 0 -2.814131 0.022688 -2.538480 40 1 0 -5.978576 -1.386715 0.991360 41 1 0 -5.223756 -0.343245 -3.101746 42 1 0 -3.491550 2.291206 2.283646 43 1 0 3.081593 -1.391234 3.199723 44 1 0 -2.680974 4.504525 -1.146564 45 1 0 5.108596 -1.019384 2.261943 46 1 0 3.068358 -0.041302 -1.378727 47 1 0 7.236036 -0.286084 1.280169 48 1 0 5.216739 0.693690 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415982 0.000000 3 F 8.726752 4.677202 0.000000 4 O 4.629861 4.257932 6.293239 0.000000 5 N 5.098613 3.575245 6.179236 2.942917 0.000000 6 N 2.557510 5.299352 8.704131 3.122246 4.781454 7 N 5.972400 4.704375 6.520904 2.794748 1.352932 8 N 7.172553 4.918234 6.351579 4.797434 2.187009 9 N 9.349650 12.790716 15.768207 9.512661 11.010158 10 C 3.871287 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091069 6.355018 2.390539 3.840855 12 C 3.691016 2.935884 6.377606 2.405900 1.451351 13 C 5.018807 2.367685 4.130656 2.419017 2.909611 14 C 3.909408 4.118980 6.393312 2.803600 5.026879 15 C 1.748576 4.124722 7.823436 3.031550 4.304782 16 C 5.218947 1.355860 3.584093 3.730771 3.448747 17 C 6.256453 3.611618 3.608557 2.749144 3.667122 18 C 2.536731 6.222274 9.962091 4.401701 5.638649 19 C 6.514858 2.335384 2.342224 4.862635 4.488623 20 C 7.391051 4.105140 2.351971 4.136255 4.658704 21 C 5.970938 3.764686 6.074151 4.212984 1.341372 22 C 1.717605 5.978137 10.132125 5.149386 5.873135 23 C 7.476081 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597600 11.121873 5.186149 6.576424 25 C 7.105448 5.327740 6.582120 4.035831 2.089622 26 C 4.709789 8.687749 12.422323 6.556204 7.718373 27 C 4.970124 8.011255 11.059079 4.883554 6.617682 28 C 6.082373 9.956499 13.524235 7.469597 8.721546 29 C 6.287466 9.370211 12.278950 6.048469 7.760943 30 C 6.764311 10.267093 13.463101 7.255034 8.744134 31 C 8.194884 11.660123 14.726886 8.480749 9.978669 32 H 2.772962 2.341068 6.045166 3.301370 4.109913 33 H 3.318788 3.870902 7.431224 2.584765 2.073612 34 H 3.408546 2.281847 6.347065 3.351357 2.059488 35 H 4.370566 4.965088 6.959030 2.509496 5.183328 36 H 4.781772 3.951895 5.468823 3.085936 5.178910 37 H 3.809021 4.631954 7.075538 3.833851 5.939645 38 H 5.231707 4.594306 6.399423 0.975981 2.460425 39 H 6.470618 4.486010 4.493740 2.329026 3.873602 40 H 6.910523 2.573424 2.606447 5.833408 5.183472 41 H 8.348626 5.187932 2.590097 4.760246 5.460955 42 H 5.864577 3.388176 6.100515 4.883951 2.130338 43 H 2.453821 6.789137 11.090144 6.193766 6.699890 44 H 8.045474 6.330038 7.073700 4.634143 3.130760 45 H 4.441693 8.666971 12.657843 7.060161 7.985151 46 H 4.893055 7.386579 10.135368 3.942127 5.942249 47 H 6.784520 10.817280 14.517735 8.512141 9.637967 48 H 7.108814 9.843571 12.398719 6.192863 8.047507 6 7 8 9 10 6 N 0.000000 7 N 5.084349 0.000000 8 N 6.933856 2.250278 0.000000 9 N 7.605815 10.630816 12.598777 0.000000 10 C 3.215017 2.983337 4.495794 10.344974 0.000000 11 C 2.490622 4.463420 5.935317 10.035325 1.559848 12 C 3.543473 2.433346 3.607524 10.356029 1.545744 13 C 4.661414 3.415412 4.392601 11.794262 1.534859 14 C 3.023477 5.387396 7.021147 10.088726 2.551157 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502453 4.282512 4.641616 12.885324 2.569404 17 C 5.495092 3.710581 4.731111 12.199185 2.548880 18 C 1.379797 5.995189 7.735608 6.861010 4.432522 19 C 6.832974 5.202629 5.187344 14.186493 3.859096 20 C 6.827687 4.728585 5.264762 13.556329 3.840253 21 C 6.021343 2.196512 1.319623 12.187626 3.601389 22 C 2.309339 6.495589 7.940807 7.767780 4.814539 23 C 7.381511 5.363363 5.456925 14.468212 4.325069 24 C 2.456619 6.692319 8.566922 5.386746 5.534372 25 C 6.387554 1.319986 1.353158 11.659568 4.129274 26 C 3.740779 7.885846 9.651143 4.826644 6.826382 27 C 2.828671 6.456239 8.512968 4.829998 5.574927 28 C 4.874028 8.728342 10.560914 3.505542 7.917665 29 C 4.211917 7.456889 9.528356 3.508449 6.863787 30 C 5.066707 8.540232 10.508224 2.591493 7.937990 31 C 6.466827 9.667208 11.640319 1.157089 9.257723 32 H 3.324382 4.975819 6.088889 10.928999 2.141265 33 H 2.921895 2.735610 4.161711 9.370452 2.157146 34 H 4.010931 3.305702 3.916770 11.028445 2.189815 35 H 2.789731 5.287373 7.162971 9.298825 2.822641 36 H 4.059117 5.511296 6.980807 11.047460 2.769217 37 H 3.259911 6.392843 7.979900 10.142300 3.499807 38 H 3.770645 1.950286 4.081808 9.653535 1.941776 39 H 5.273541 3.574475 4.984788 11.504374 2.711062 40 H 7.560410 6.030720 5.727870 15.020423 4.719813 41 H 7.576279 5.313127 5.863348 13.978927 4.712511 42 H 6.363921 3.225817 2.147385 12.788515 4.007232 43 H 3.351265 7.356608 8.685009 7.736100 5.834632 44 H 7.100959 2.100451 2.148386 11.829705 4.965674 45 H 4.100862 8.318323 9.928644 5.628261 7.126466 46 H 2.444745 5.689911 7.832257 5.650220 4.780692 47 H 5.840290 9.688369 11.446283 3.484483 8.901483 48 H 4.840823 7.570371 9.703598 3.489456 7.181956 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899895 3.873272 2.486675 0.000000 16 C 3.157091 3.091454 1.391306 3.844200 4.480138 17 C 3.563011 3.644047 1.393744 3.627393 4.918466 18 C 3.675400 4.422620 5.905069 4.278556 2.219603 19 C 4.432174 4.393483 2.446658 4.862200 5.814054 20 C 4.733288 4.804581 2.435015 4.684626 6.165404 21 C 4.900767 2.535537 3.615923 6.121894 5.427467 22 C 3.916007 4.576056 6.192782 4.752217 2.437116 23 C 5.060804 5.081193 2.790246 5.191197 6.517449 24 C 4.939407 5.530787 7.036632 5.330404 3.584172 25 C 5.646422 3.479899 4.221157 6.572853 6.157395 26 C 6.166607 6.682096 8.333414 6.593439 4.727560 27 C 5.211161 5.747870 7.034557 5.380252 4.114446 28 C 7.354621 7.797370 9.430518 7.667556 5.972631 29 C 6.571057 7.010579 8.300524 6.648691 5.498392 30 C 7.532647 7.944707 9.420311 7.695678 6.299093 31 C 8.911416 9.267239 10.721584 9.006373 7.714853 32 H 1.093124 2.826299 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579858 34 H 2.758332 1.088596 2.834566 4.233023 3.100826 35 H 2.162070 4.168412 3.552927 1.089488 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442573 37 H 2.164986 4.701468 4.021584 1.092157 2.716924 38 H 3.223483 2.416016 2.742482 3.769917 3.755749 39 H 3.750592 3.880418 2.126387 3.626156 4.949022 40 H 5.142541 5.073631 3.421957 5.642338 6.450191 41 H 5.617356 5.715875 3.420722 5.387359 7.026752 42 H 5.086891 2.874596 3.924013 6.397676 5.602754 43 H 4.950646 5.457015 7.195027 5.791834 3.496425 44 H 6.496966 4.463367 5.019269 7.290405 7.000796 45 H 6.353405 6.877768 8.607188 6.892686 4.856995 46 H 4.553382 5.128107 6.179799 4.627247 3.701630 47 H 8.295335 8.709887 10.418300 8.638855 6.870418 48 H 7.031991 7.427445 8.542414 6.982355 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821510 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151901 2.420551 0.000000 21 C 3.729323 4.310819 6.798852 4.487966 4.988001 22 C 6.646702 7.297450 1.365057 7.992968 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898364 7.798468 1.474481 9.249583 9.165306 25 C 4.861956 4.345268 7.250917 5.529781 5.066684 26 C 9.112483 9.156485 2.509589 10.475903 10.518604 27 C 8.083723 7.567624 2.480818 9.389351 8.941245 28 C 10.302027 10.145724 3.778048 11.659430 11.522395 29 C 9.400976 8.732639 3.759061 10.690192 10.097034 30 C 10.435952 9.960620 4.269542 11.761414 11.335896 31 C 11.783962 11.180484 5.703928 13.095584 12.546961 32 H 2.732620 3.834485 4.309851 3.952148 4.793978 33 H 4.128556 4.489984 3.600768 5.458342 5.742156 34 H 2.888381 4.132011 4.740894 4.163708 5.122266 35 H 4.573340 3.848961 4.086575 5.597086 5.005710 36 H 3.398196 2.998782 5.344251 4.179518 3.846825 37 H 4.559793 4.625173 4.298083 5.519358 5.571658 38 H 4.022767 2.918528 4.926475 5.081351 4.236773 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927926 3.393704 1.083075 42 H 3.660770 4.801648 7.060715 4.346322 5.358970 43 H 7.565801 8.337004 2.207954 8.900164 9.581535 44 H 5.748220 4.895787 7.966433 6.310731 5.522875 45 H 9.241564 9.551490 2.739007 10.604807 10.885635 46 H 7.313441 6.601676 2.664370 8.576630 7.966107 47 H 11.237183 11.178216 4.653450 12.602206 12.552816 48 H 9.734360 8.808976 4.626269 10.970963 10.142649 21 22 23 24 25 21 C 0.000000 22 C 6.868467 0.000000 23 C 5.043331 8.835295 0.000000 24 C 7.775650 2.538227 9.791868 0.000000 25 C 2.087990 7.680921 5.595094 7.925372 0.000000 26 C 8.844683 3.029945 11.092072 1.398755 9.069887 27 C 7.889214 3.766725 9.742781 1.398227 7.678697 28 C 9.864760 4.410949 12.192867 2.419302 9.875391 29 C 9.015222 4.948613 10.974845 2.418631 8.610393 30 C 9.945655 5.212613 12.144156 2.795255 9.669851 31 C 11.167796 6.623555 13.418107 4.229659 10.739263 32 H 4.940922 4.218814 4.815518 5.690456 6.035513 33 H 3.203840 3.832653 6.120533 4.605620 3.871773 34 H 2.648080 4.578722 5.108104 5.994937 4.136967 35 H 6.393214 4.854223 5.749671 4.886783 6.519110 36 H 6.153605 5.777895 4.341766 6.391555 6.577659 37 H 7.003258 4.628232 5.943326 5.360818 7.591880 38 H 3.702631 5.675476 5.133688 5.598722 3.171082 39 H 4.708130 7.286803 3.369636 7.427938 4.306947 40 H 4.986918 8.486814 2.159289 9.959131 6.266778 41 H 5.781259 9.433178 2.138943 9.846521 5.544533 42 H 1.080659 6.923214 5.139301 8.155092 3.146953 43 H 7.607656 1.079181 9.805849 2.942458 8.489454 44 H 3.132015 8.509053 6.182846 8.500621 1.080530 45 H 9.029457 2.734908 11.337362 2.159061 9.482324 46 H 7.255386 4.024908 8.833432 2.140990 6.933430 47 H 10.735274 5.073702 13.185215 3.402322 10.807157 48 H 9.313712 5.888650 11.124710 3.401640 8.674798 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073756 7.511006 8.384840 33 H 5.709578 4.866103 6.793961 6.099938 6.965700 34 H 7.037265 6.422640 8.245253 7.725875 8.553186 35 H 6.208871 4.685971 7.148639 5.868602 7.006721 36 H 7.673284 6.362460 8.730098 7.598723 8.701647 37 H 6.500626 5.568180 7.600433 6.816559 7.742322 38 H 6.934382 5.214800 7.774884 6.282928 7.495171 39 H 8.815337 7.018255 9.696790 8.090659 9.378240 40 H 11.126208 10.208074 12.358850 11.536321 12.551054 41 H 11.224219 9.494977 12.156484 10.573956 11.864482 42 H 9.154295 8.433556 10.255811 9.616177 10.469732 43 H 2.921024 4.307779 4.254800 5.307920 5.290330 44 H 9.644648 8.103573 10.338575 8.912537 10.006131 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282738 3.277212 0.000000 34 H 9.915847 2.613041 1.778631 0.000000 35 H 8.253175 3.057151 4.231617 4.726587 0.000000 36 H 9.984722 2.502766 4.713977 4.540450 1.774279 37 H 9.057417 2.480725 4.851977 4.875154 1.772862 38 H 8.660197 4.038193 2.586024 3.467531 3.459951 39 H 10.528910 4.291892 4.529121 4.591821 3.529984 40 H 13.912165 4.480255 6.133127 4.639567 6.470644 41 H 13.013101 5.771303 6.598839 6.124996 5.566021 42 H 11.739031 4.899336 3.588766 2.548360 6.825092 43 H 6.630669 5.153878 4.677148 5.364076 5.908650 44 H 10.977113 6.968154 4.766742 5.188991 7.119655 45 H 4.581282 6.841825 5.931447 7.069513 6.667505 46 H 4.598915 5.560684 4.360178 5.905383 3.838091 47 H 2.670947 8.953419 7.691470 9.091734 8.164372 48 H 2.672875 8.037528 6.577144 8.241436 6.090512 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971633 4.804889 0.000000 39 H 3.128707 4.680008 2.435966 0.000000 40 H 4.990805 6.172183 6.056490 4.945695 0.000000 41 H 4.505574 6.271620 4.790539 2.501493 4.290932 42 H 6.420824 7.176796 4.530122 5.371961 4.624112 43 H 6.813195 5.588198 6.670867 8.347797 9.325426 44 H 7.261055 8.340703 3.696199 4.694894 7.081780 45 H 7.979210 6.701715 7.471962 9.321994 11.165783 46 H 5.535905 4.965273 4.288100 5.996065 9.448517 47 H 9.713292 8.508969 8.810416 10.755616 13.263513 48 H 7.846784 7.236302 6.354726 8.060408 11.875636 41 42 43 44 45 41 H 0.000000 42 H 6.240458 0.000000 43 H 10.477864 7.589847 0.000000 44 H 5.812861 4.161989 9.319730 0.000000 45 H 11.661210 9.215366 2.264165 10.139472 0.000000 46 H 8.474616 7.866762 4.773332 7.333025 4.286454 47 H 13.207985 11.078379 4.708019 11.277680 2.455119 48 H 10.516643 10.006897 6.327836 8.855408 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993242789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000001140 -0.000000549 2 9 0.000000091 -0.000000846 -0.000000306 3 9 0.000000000 0.000000183 -0.000000081 4 8 -0.000000101 0.000000467 0.000000091 5 7 -0.000000030 -0.000000357 0.000000948 6 7 0.000000097 0.000000054 -0.000000497 7 7 -0.000000043 -0.000000039 0.000001284 8 7 -0.000000659 -0.000000505 0.000001500 9 7 0.000000017 0.000001039 -0.000000027 10 6 -0.000000018 0.000000047 -0.000000041 11 6 -0.000000019 -0.000000225 -0.000000433 12 6 -0.000000093 -0.000000360 0.000000508 13 6 -0.000000015 0.000000016 0.000000054 14 6 0.000000106 0.000000331 -0.000000903 15 6 0.000000280 -0.000000160 -0.000000584 16 6 -0.000000050 -0.000000384 -0.000000119 17 6 -0.000000007 0.000000502 0.000000124 18 6 -0.000000166 -0.000000346 -0.000000659 19 6 0.000000305 -0.000000332 0.000000009 20 6 -0.000000055 0.000000603 0.000000019 21 6 0.000000138 -0.000000756 0.000001214 22 6 0.000000160 -0.000000815 -0.000000526 23 6 -0.000000117 0.000000160 -0.000000072 24 6 0.000000008 0.000000033 -0.000000384 25 6 0.000000008 0.000000193 0.000001744 26 6 0.000000161 -0.000000259 -0.000000276 27 6 -0.000000006 0.000000469 -0.000000311 28 6 0.000000177 0.000000030 -0.000000289 29 6 -0.000000083 0.000000771 -0.000000129 30 6 -0.000000006 0.000000542 -0.000000230 31 6 -0.000000410 0.000000744 0.000000120 32 1 0.000000130 -0.000000430 -0.000000725 33 1 -0.000000039 -0.000000480 0.000000437 34 1 0.000000124 -0.000000808 0.000000245 35 1 0.000000013 0.000000631 -0.000000793 36 1 0.000000082 0.000000469 -0.000000904 37 1 0.000000110 0.000000245 -0.000001284 38 1 -0.000000126 0.000000429 0.000000549 39 1 -0.000000124 0.000000850 0.000000151 40 1 0.000000076 -0.000000671 -0.000000250 41 1 -0.000000142 0.000000955 0.000000096 42 1 0.000000021 -0.000001044 0.000001003 43 1 0.000000196 -0.000001152 -0.000000613 44 1 -0.000000249 0.000000305 0.000001884 45 1 0.000000154 -0.000000579 -0.000000629 46 1 -0.000000003 0.000000663 -0.000000075 47 1 0.000000037 -0.000000163 -0.000000389 48 1 -0.000000165 0.000001123 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000531 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 0.000000075 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= -3.41D-11 DEPred=-8.14D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.12162333D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 -0.00000 0.00000 -0.00001 -0.00001 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13124 0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79978 -0.00000 0.00000 0.00001 0.00001 -2.79977 D6 -0.71854 0.00000 0.00000 0.00001 0.00001 -0.71853 D7 1.40386 0.00000 0.00000 0.00001 0.00001 1.40388 D8 3.11046 -0.00000 0.00000 -0.00002 -0.00002 3.11044 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 0.00000 -0.00003 -0.00003 -0.99012 D11 1.09652 -0.00000 0.00000 -0.00003 -0.00003 1.09649 D12 -3.12424 -0.00000 0.00000 -0.00003 -0.00003 -3.12427 D13 2.11078 -0.00000 0.00000 -0.00006 -0.00006 2.11072 D14 -2.08579 -0.00000 0.00000 -0.00006 -0.00006 -2.08585 D15 -0.02337 -0.00000 0.00000 -0.00006 -0.00006 -0.02343 D16 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11067 0.00000 0.00000 0.00003 0.00003 -3.11064 D19 0.03581 0.00000 0.00000 0.00003 0.00003 0.03584 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00001 0.00001 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00001 -0.00001 -3.13345 D24 0.00340 -0.00000 0.00000 -0.00001 -0.00001 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00001 0.00001 -0.00703 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89722 0.00000 0.00000 -0.00001 -0.00001 -0.89723 D31 1.26637 -0.00000 0.00000 -0.00001 -0.00001 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96653 -0.00000 0.00000 -0.00001 -0.00001 -2.96654 D34 -0.80294 -0.00000 0.00000 -0.00001 -0.00001 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00001 -0.00001 1.24611 D36 1.19603 -0.00000 0.00000 -0.00001 -0.00001 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00001 -0.00001 -2.92357 D38 -0.87450 -0.00000 0.00000 -0.00001 -0.00001 -0.87450 D39 1.17675 -0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96058 D45 -0.94714 -0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17368 0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94782 0.00000 0.00000 0.00003 0.00003 1.94784 D64 -1.22014 -0.00000 0.00000 0.00001 0.00001 -1.22013 D65 -2.15827 0.00000 0.00000 0.00003 0.00003 -2.15825 D66 0.95695 -0.00000 0.00000 0.00002 0.00002 0.95697 D67 -0.09074 -0.00000 0.00000 0.00003 0.00003 -0.09071 D68 3.02449 -0.00000 0.00000 0.00001 0.00001 3.02450 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 0.00000 -0.00001 -0.00001 -3.13288 D87 3.13773 0.00000 0.00000 0.00001 0.00001 3.13773 D88 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02256 -0.00000 0.00000 -0.00006 -0.00006 -3.02262 D90 0.11999 -0.00000 0.00000 -0.00006 -0.00006 0.11993 D91 0.12574 -0.00000 0.00000 -0.00007 -0.00007 0.12567 D92 -3.01490 -0.00000 0.00000 -0.00007 -0.00007 -3.01497 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 -0.00000 0.00000 -0.00001 -0.00001 0.00575 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13583 0.00000 0.00000 0.00001 0.00001 3.13584 D106 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.362970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739667 -1.759767 2.566658 2 9 0 -3.543448 -1.055011 1.754649 3 9 0 -7.013403 -1.082252 -1.381415 4 8 0 -0.862329 0.244493 -1.287205 5 7 0 -2.099026 2.037834 0.691497 6 7 0 1.536901 -1.035402 0.247051 7 7 0 -1.809536 2.731387 -0.433494 8 7 0 -3.459881 3.749797 0.707980 9 7 0 8.612175 1.017418 -1.643668 10 6 0 -1.548990 -0.227368 -0.153780 11 6 0 -0.892898 -1.582419 0.254268 12 6 0 -1.400885 0.801089 0.990628 13 6 0 -3.031318 -0.457720 -0.478488 14 6 0 -0.803451 -2.536934 -0.940214 15 6 0 0.470513 -1.411104 0.874467 16 6 0 -3.957856 -0.859278 0.478596 17 6 0 -3.517289 -0.278515 -1.772412 18 6 0 2.641101 -0.992004 1.073308 19 6 0 -5.295855 -1.076200 0.211069 20 6 0 -4.853212 -0.484071 -2.093822 21 6 0 -3.086845 2.660089 1.352021 22 6 0 2.395874 -1.350569 2.367401 23 6 0 -5.720537 -0.879295 -1.091552 24 6 0 3.935184 -0.570503 0.506052 25 6 0 -2.652985 3.745245 -0.378268 26 6 0 5.119434 -0.637598 1.247381 27 6 0 3.985965 -0.089412 -0.805821 28 6 0 6.322549 -0.229825 0.699581 29 6 0 5.185197 0.319992 -1.363243 30 6 0 6.361201 0.252937 -0.611910 31 6 0 7.606801 0.676011 -1.183754 32 1 0 -1.543582 -2.021494 1.015020 33 1 0 -0.341149 1.025308 1.121054 34 1 0 -1.805788 0.414221 1.924131 35 1 0 -0.140027 -2.123274 -1.698989 36 1 0 -1.788614 -2.697618 -1.382197 37 1 0 -0.408850 -3.503369 -0.619122 38 1 0 -1.035531 1.201930 -1.363723 39 1 0 -2.814119 0.022706 -2.538473 40 1 0 -5.978578 -1.386716 0.991347 41 1 0 -5.223740 -0.343234 -3.101753 42 1 0 -3.491628 2.291152 2.283611 43 1 0 3.081613 -1.391298 3.199708 44 1 0 -2.680971 4.504538 -1.146536 45 1 0 5.108591 -1.019290 2.261972 46 1 0 3.068373 -0.041381 -1.378756 47 1 0 7.236030 -0.286007 1.280186 48 1 0 5.216753 0.693599 -2.380258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416007 0.000000 3 F 8.726763 4.677202 0.000000 4 O 4.629871 4.257932 6.293237 0.000000 5 N 5.098645 3.575239 6.179239 2.942916 0.000000 6 N 2.557511 5.299357 8.704124 3.122239 4.781451 7 N 5.972421 4.704384 6.520937 2.794756 1.352932 8 N 7.172599 4.918198 6.351518 4.797415 2.187010 9 N 9.349651 12.790727 15.768198 9.512660 11.010180 10 C 3.871302 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355014 2.390540 3.840852 12 C 3.691046 2.935883 6.377610 2.405902 1.451350 13 C 5.018821 2.367685 4.130656 2.419016 2.909609 14 C 3.909392 4.118976 6.393298 2.803606 5.026877 15 C 1.748576 4.124731 7.823435 3.031550 4.304786 16 C 5.218966 1.355860 3.584093 3.730771 3.448744 17 C 6.256462 3.611618 3.608557 2.749141 3.667123 18 C 2.536731 6.222286 9.962090 4.401700 5.638661 19 C 6.514874 2.335384 2.342224 4.862634 4.488623 20 C 7.391060 4.105140 2.351971 4.136253 4.658707 21 C 5.970985 3.764646 6.074096 4.212966 1.341372 22 C 1.717605 5.978157 10.132132 5.149393 5.873164 23 C 7.476093 3.587680 1.340415 4.990327 4.980387 24 C 3.983940 7.597611 11.121869 5.186147 6.576436 25 C 7.105479 5.327730 6.582117 4.035824 2.089622 26 C 4.709789 8.687755 12.422319 6.556195 7.718362 27 C 4.970126 8.011270 11.059075 4.883562 6.617723 28 C 6.082374 9.956506 13.524230 7.469590 8.721541 29 C 6.287468 9.370226 12.278944 6.048476 7.760983 30 C 6.764312 10.267103 13.463094 7.255032 8.744151 31 C 8.194885 11.660134 14.726878 8.480748 9.978688 32 H 2.772960 2.341069 6.045164 3.301370 4.109906 33 H 3.318822 3.870903 7.431227 2.584765 2.073611 34 H 3.408578 2.281848 6.347072 3.351358 2.059489 35 H 4.370554 4.965085 6.959013 2.509503 5.183331 36 H 4.781759 3.951886 5.468805 3.085943 5.178906 37 H 3.808993 4.631949 7.075522 3.833856 5.939642 38 H 5.231718 4.594308 6.399433 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329023 3.873604 40 H 6.910542 2.573424 2.606446 5.833408 5.183471 41 H 8.348633 5.187932 2.590097 4.760243 5.460959 42 H 5.864632 3.388110 6.100423 4.883927 2.130337 43 H 2.453820 6.789162 11.090155 6.193777 6.699932 44 H 8.045501 6.330033 7.073709 4.634137 3.130759 45 H 4.441693 8.666974 12.657842 7.060148 7.985120 46 H 4.893057 7.386599 10.135365 3.942147 5.942314 47 H 6.784519 10.817284 14.517729 8.512129 9.637949 48 H 7.108817 9.843588 12.398712 6.192875 8.047563 6 7 8 9 10 6 N 0.000000 7 N 5.084337 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605813 10.630817 12.598836 0.000000 10 C 3.215013 2.983346 4.495772 10.344976 0.000000 11 C 2.490623 4.463425 5.935299 10.035324 1.559847 12 C 3.543472 2.433345 3.607523 10.356046 1.545745 13 C 4.661410 3.415432 4.392558 11.794261 1.534859 14 C 3.023482 5.387409 7.021121 10.088720 2.551157 15 C 1.293053 4.906080 6.489269 8.861455 2.556739 16 C 5.502452 4.282530 4.641569 12.885327 2.569405 17 C 5.495084 3.710610 4.731061 12.199176 2.548880 18 C 1.379797 5.995187 7.735639 6.861010 4.432525 19 C 6.832972 5.202653 5.187289 14.186492 3.859096 20 C 6.827679 4.728617 5.264703 13.556318 3.840253 21 C 6.021349 2.196512 1.319623 12.187682 3.601366 22 C 2.309339 6.495602 7.940860 7.767782 4.814549 23 C 7.381506 5.363394 5.456865 14.468206 4.325070 24 C 2.456619 6.692312 8.566957 5.386745 5.534374 25 C 6.387547 1.319986 1.353158 11.659593 4.129268 26 C 3.740782 7.885812 9.651157 4.826643 6.826377 27 C 2.828667 6.456266 8.513034 4.829997 5.574937 28 C 4.874030 8.728313 10.560937 3.505541 7.917662 29 C 4.211913 7.456913 9.528426 3.508449 6.863796 30 C 5.066706 8.540229 10.508272 2.591493 7.937992 31 C 6.466826 9.667206 11.640372 1.157089 9.257725 32 H 3.324384 4.975821 6.088864 10.928998 2.141264 33 H 2.921896 2.735596 4.161725 9.370472 2.157146 34 H 4.010932 3.305702 3.916772 11.028462 2.189816 35 H 2.789735 5.287388 7.162952 9.298819 2.822642 36 H 4.059120 5.511313 6.980769 11.047455 2.769218 37 H 3.259917 6.392852 7.979875 10.142292 3.499807 38 H 3.770631 1.950294 4.081795 9.653530 1.941776 39 H 5.273529 3.574504 4.984744 11.504361 2.711061 40 H 7.560411 6.030742 5.727818 15.020427 4.719814 41 H 7.576269 5.313162 5.863290 13.978910 4.712511 42 H 6.363932 3.225817 2.147385 12.788587 4.007200 43 H 3.351265 7.356631 8.685084 7.736105 5.834646 44 H 7.100948 2.100451 2.148387 11.829720 4.965670 45 H 4.100870 8.318269 9.928634 5.628259 7.126456 46 H 2.444736 5.689970 7.832342 5.650219 4.780711 47 H 5.840294 9.688325 11.446293 3.484483 8.901476 48 H 4.840817 7.570417 9.703687 3.489457 7.181969 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524820 2.530061 0.000000 14 C 1.531628 3.902239 3.082160 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844193 4.480142 17 C 3.563008 3.644050 1.393744 3.627385 4.918464 18 C 3.675400 4.422632 5.905071 4.278553 2.219602 19 C 4.432172 4.393486 2.446658 4.862189 5.814056 20 C 4.733285 4.804584 2.435015 4.684616 6.165402 21 C 4.900749 2.535536 3.615878 6.121868 5.427473 22 C 3.916006 4.576081 6.192792 4.752205 2.437115 23 C 5.060801 5.081196 2.790246 5.191185 6.517449 24 C 4.939408 5.530797 7.036632 5.330403 3.584172 25 C 5.646416 3.479897 4.221148 6.572848 6.157396 26 C 6.166611 6.682088 8.333410 6.593452 4.727562 27 C 5.211158 5.747902 7.034562 5.380235 4.114444 28 C 7.354624 7.797367 9.430515 7.667565 5.972632 29 C 6.571054 7.010610 8.300527 6.648676 5.498390 30 C 7.532646 7.944721 9.420311 7.695675 6.299092 31 C 8.911414 9.267254 10.721582 9.006368 7.714852 32 H 1.093124 2.826293 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141511 2.579866 34 H 2.758330 1.088596 2.834569 4.233021 3.100831 35 H 2.162071 4.168417 3.552922 1.089489 2.739091 36 H 2.173475 4.245184 2.716275 1.091656 3.442572 37 H 2.164985 4.701467 4.021579 1.092157 2.716920 38 H 3.223482 2.416014 2.742488 3.769923 3.755744 39 H 3.750589 3.880421 2.126387 3.626151 4.949018 40 H 5.142540 5.073634 3.421957 5.642327 6.450195 41 H 5.617352 5.715879 3.420723 5.387348 7.026748 42 H 5.086863 2.874595 3.923948 6.397636 5.602762 43 H 4.950644 5.457049 7.195041 5.791818 3.496424 44 H 6.496961 4.463364 5.019267 7.290403 7.000795 45 H 6.353413 6.877745 8.607182 6.892712 4.857001 46 H 4.553376 5.128158 6.179809 4.627215 3.701626 47 H 8.295340 8.709875 10.418294 8.638871 6.870420 48 H 7.031986 7.427487 8.542420 6.982330 6.127790 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821506 0.000000 19 C 1.381617 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729273 4.310772 6.798884 4.487911 4.987948 22 C 6.646716 7.297455 1.365057 7.992980 8.555850 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898369 7.798462 1.474481 9.249585 9.165301 25 C 4.861948 4.345262 7.250927 5.529775 5.066679 26 C 9.112484 9.156477 2.509590 10.475903 10.518597 27 C 8.083732 7.567621 2.480818 9.389355 8.941239 28 C 10.302028 10.145715 3.778049 11.659430 11.522386 29 C 9.400983 8.732634 3.759061 10.690195 10.097026 30 C 10.435956 9.960611 4.269542 11.761414 11.335886 31 C 11.783965 11.180475 5.703927 13.095584 12.546950 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128558 4.489985 3.600783 5.458344 5.742157 34 H 2.888385 4.132015 4.740906 4.163713 5.122272 35 H 4.573333 3.848951 4.086572 5.597074 5.005696 36 H 3.398184 2.998774 5.344248 4.179501 3.846813 37 H 4.559786 4.625166 4.298077 5.519346 5.571648 38 H 4.022773 2.918538 4.926468 5.081358 4.236783 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150447 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927920 3.393704 1.083075 42 H 3.660691 4.801579 7.060758 4.346231 5.358889 43 H 7.565819 8.337012 2.207955 8.900181 9.581543 44 H 5.748219 4.895789 7.966438 6.310733 5.522880 45 H 9.241563 9.551482 2.739010 10.604807 10.885629 46 H 7.313454 6.601677 2.664369 8.576637 7.966103 47 H 11.237182 11.178206 4.653451 12.602204 12.552806 48 H 9.734368 8.808971 4.626268 10.970966 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868521 0.000000 23 C 5.043275 8.835303 0.000000 24 C 7.775686 2.538228 9.791866 0.000000 25 C 2.087989 7.680950 5.595089 7.925382 0.000000 26 C 8.844700 3.029943 11.092069 1.398756 9.069871 27 C 7.889277 3.766729 9.742779 1.398227 7.678741 28 C 9.864785 4.410949 12.192862 2.419303 9.875381 29 C 9.015287 4.948617 10.974842 2.418631 8.610438 30 C 9.945702 5.212614 12.144151 2.795255 9.669869 31 C 11.167847 6.623556 13.418101 4.229659 10.739285 32 H 4.940895 4.218813 4.815518 5.690457 6.035503 33 H 3.203857 3.832684 6.120536 4.605634 3.871771 34 H 2.648082 4.578748 5.108110 5.994947 4.136968 35 H 6.393196 4.854214 5.749656 4.886783 6.519108 36 H 6.153566 5.777885 4.341750 6.391554 6.577651 37 H 7.003233 4.628211 5.943313 5.360816 7.591874 38 H 3.702618 5.675480 5.133698 5.598714 3.171077 39 H 4.708090 7.286804 3.369636 7.427929 4.306942 40 H 4.986866 8.486829 2.159289 9.959136 6.266772 41 H 5.781208 9.433180 2.138943 9.846512 5.544530 42 H 1.080659 6.923281 5.139212 8.155141 3.146952 43 H 7.607730 1.079181 9.805860 2.942460 8.489499 44 H 3.132014 8.509077 6.182851 8.500624 1.080530 45 H 9.029452 2.734903 11.337360 2.159062 9.482285 46 H 7.255466 4.024912 8.833432 2.140989 6.933502 47 H 10.735287 5.073701 13.185210 3.402323 10.807131 48 H 9.313793 5.888654 11.124706 3.401640 8.674865 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717927 3.720102 2.452916 2.454207 1.434405 32 H 6.809181 6.133865 8.073760 7.511003 8.384840 33 H 5.709569 4.866145 6.793958 6.099976 6.965718 34 H 7.037259 6.422670 8.245252 7.725903 8.553200 35 H 6.208885 4.685953 7.148649 5.868585 7.006718 36 H 7.673296 6.362445 8.730107 7.598709 8.701644 37 H 6.500646 5.568155 7.600447 6.816537 7.742318 38 H 6.934358 5.214810 7.774863 6.282936 7.495163 39 H 8.815325 7.018248 9.696777 8.090650 9.378228 40 H 11.126212 10.208081 12.358853 11.536326 12.551057 41 H 11.224209 9.494967 12.156471 10.573943 11.864468 42 H 9.154328 8.433627 10.255854 9.616252 10.469795 43 H 2.921020 4.307786 4.254800 5.307928 5.290335 44 H 9.644621 8.103611 10.338555 8.912575 10.006139 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083926 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282757 3.277208 0.000000 34 H 9.915862 2.613033 1.778631 0.000000 35 H 8.253170 3.057151 4.231626 4.726588 0.000000 36 H 9.984717 2.502765 4.713979 4.540445 1.774279 37 H 9.057411 2.480724 4.851980 4.875150 1.772862 38 H 8.660190 4.038192 2.586016 3.467530 3.459958 39 H 10.528896 4.291891 4.529121 4.591824 3.529976 40 H 13.912169 4.480255 6.133131 4.639573 6.470633 41 H 13.013085 5.771303 6.598841 6.125002 5.566006 42 H 11.739098 4.899297 3.588790 2.548362 6.825062 43 H 6.630674 5.153876 4.677188 5.364110 5.908636 44 H 10.977125 6.968147 4.766736 5.188992 7.119655 45 H 4.581280 6.841835 5.931419 7.069492 6.667532 46 H 4.598914 5.560678 4.360242 5.905428 3.838054 47 H 2.670946 8.953425 7.691457 9.091724 8.164389 48 H 2.672875 8.037523 6.577195 8.241474 6.090484 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971643 4.804893 0.000000 39 H 3.128706 4.680004 2.435977 0.000000 40 H 4.990789 6.172171 6.056496 4.945695 0.000000 41 H 4.505562 6.271609 4.790550 2.501493 4.290932 42 H 6.420765 7.176757 4.530105 5.371904 4.624022 43 H 6.813181 5.588169 6.670878 8.347801 9.325445 44 H 7.261053 8.340700 3.696196 4.694895 7.081782 45 H 7.979234 6.701753 7.471929 9.321983 11.165787 46 H 5.535876 4.965227 4.288132 5.996062 9.448525 47 H 9.713307 8.508993 8.810388 10.755601 13.263515 48 H 7.846760 7.236266 6.354747 8.060400 11.875642 41 42 43 44 45 41 H 0.000000 42 H 6.240380 0.000000 43 H 10.477869 7.589938 0.000000 44 H 5.812869 4.161989 9.319769 0.000000 45 H 11.661203 9.215381 2.264151 10.139422 0.000000 46 H 8.474607 7.866845 4.773341 7.333094 4.286455 47 H 13.207972 11.078413 4.708016 11.277642 2.455118 48 H 10.516629 10.006985 6.327846 8.855471 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629332 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2990953940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000002 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3213 620. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000000722 -0.000000873 2 9 0.000000177 -0.000000848 -0.000000049 3 9 -0.000000112 0.000000223 -0.000000085 4 8 -0.000000042 0.000000459 0.000000277 5 7 -0.000000280 -0.000000234 0.000000843 6 7 -0.000000057 -0.000000143 -0.000000110 7 7 -0.000000165 0.000000378 0.000001254 8 7 0.000000695 -0.000000278 0.000001940 9 7 -0.000000367 0.000001007 0.000000168 10 6 0.000000019 -0.000000156 0.000000198 11 6 0.000000212 0.000000052 -0.000000715 12 6 0.000000206 -0.000000557 0.000000206 13 6 -0.000000039 0.000000069 -0.000000143 14 6 0.000000007 0.000000299 -0.000000956 15 6 -0.000000026 -0.000000540 -0.000000577 16 6 0.000000330 -0.000000330 -0.000000140 17 6 -0.000000126 0.000000570 0.000000058 18 6 0.000000406 -0.000000196 -0.000000259 19 6 -0.000000449 -0.000000342 -0.000000451 20 6 -0.000000135 0.000000541 0.000000102 21 6 -0.000000318 -0.000000807 0.000001092 22 6 0.000000236 -0.000000845 -0.000000718 23 6 0.000000270 0.000000140 0.000000086 24 6 0.000000127 -0.000000100 -0.000000314 25 6 -0.000000565 -0.000000416 0.000001210 26 6 0.000000016 -0.000000186 -0.000000752 27 6 -0.000000076 0.000000548 0.000000004 28 6 -0.000000258 0.000000062 -0.000000565 29 6 0.000000067 0.000000701 0.000000145 30 6 -0.000000039 0.000000522 -0.000000053 31 6 0.000000279 0.000000860 -0.000000229 32 1 0.000000153 -0.000000560 -0.000000570 33 1 0.000000026 -0.000000428 0.000000470 34 1 -0.000000055 -0.000000895 0.000000329 35 1 0.000000023 0.000000679 -0.000000744 36 1 0.000000016 0.000000406 -0.000000981 37 1 0.000000173 0.000000145 -0.000001340 38 1 -0.000000074 0.000000555 0.000000541 39 1 -0.000000114 0.000000846 0.000000209 40 1 0.000000171 -0.000000664 -0.000000202 41 1 -0.000000097 0.000000954 0.000000204 42 1 -0.000000125 -0.000001037 0.000001201 43 1 0.000000244 -0.000001034 -0.000000676 44 1 -0.000000305 0.000000368 0.000001953 45 1 0.000000115 -0.000000757 -0.000000465 46 1 -0.000000156 0.000000662 -0.000000181 47 1 0.000000088 -0.000000162 -0.000000390 48 1 -0.000000120 0.000001192 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000098 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 8.37D-11 DEPred=-5.36D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.28578552D-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: 0.50040 0.49960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74265 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 -0.00000 0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87220 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 0.00000 1.89109 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.974333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739660 -1.759746 2.566663 2 9 0 -3.543446 -1.055015 1.754648 3 9 0 -7.013407 -1.082253 -1.381409 4 8 0 -0.862330 0.244485 -1.287210 5 7 0 -2.099025 2.037831 0.691488 6 7 0 1.536901 -1.035411 0.247050 7 7 0 -1.809546 2.731375 -0.433511 8 7 0 -3.459855 3.749813 0.707988 9 7 0 8.612173 1.017428 -1.643659 10 6 0 -1.548992 -0.227374 -0.153784 11 6 0 -0.892898 -1.582424 0.254266 12 6 0 -1.400886 0.801086 0.990621 13 6 0 -3.031319 -0.457726 -0.478490 14 6 0 -0.803450 -2.536939 -0.940216 15 6 0 0.470511 -1.411107 0.874466 16 6 0 -3.957856 -0.859283 0.478596 17 6 0 -3.517293 -0.278521 -1.772413 18 6 0 2.641098 -0.992002 1.073309 19 6 0 -5.295856 -1.076203 0.211071 20 6 0 -4.853217 -0.484076 -2.093820 21 6 0 -3.086824 2.660103 1.352027 22 6 0 2.395867 -1.350550 2.367406 23 6 0 -5.720540 -0.879299 -1.091549 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652981 3.745243 -0.378277 26 6 0 5.119435 -0.637623 1.247374 27 6 0 3.985960 -0.089389 -0.805812 28 6 0 6.322551 -0.229847 0.699576 29 6 0 5.185193 0.320018 -1.363231 30 6 0 6.361200 0.252940 -0.611905 31 6 0 7.606800 0.676017 -1.183748 32 1 0 -1.543582 -2.021500 1.015018 33 1 0 -0.341149 1.025304 1.121047 34 1 0 -1.805789 0.414220 1.924125 35 1 0 -0.140026 -2.123278 -1.698990 36 1 0 -1.788611 -2.697625 -1.382200 37 1 0 -0.408847 -3.503374 -0.619124 38 1 0 -1.035537 1.201921 -1.363732 39 1 0 -2.814124 0.022698 -2.538476 40 1 0 -5.978577 -1.386718 0.991351 41 1 0 -5.223747 -0.343239 -3.101751 42 1 0 -3.491595 2.291177 2.283626 43 1 0 3.081603 -1.391263 3.199716 44 1 0 -2.680971 4.504533 -1.146548 45 1 0 5.108594 -1.019337 2.261957 46 1 0 3.068365 -0.041341 -1.378741 47 1 0 7.236034 -0.286048 1.280176 48 1 0 5.216746 0.693643 -2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415995 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629865 4.257932 6.293238 0.000000 5 N 5.098628 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122242 4.781454 7 N 5.972408 4.704381 6.520923 2.794752 1.352932 8 N 7.172575 4.918217 6.351548 4.797423 2.187009 9 N 9.349651 12.790723 15.768201 9.512660 11.010172 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691030 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118977 6.393304 2.803603 5.026878 15 C 1.748576 4.124727 7.823436 3.031550 4.304785 16 C 5.218957 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222281 9.962091 4.401700 5.638656 19 C 6.514867 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658705 21 C 5.970962 3.764666 6.074122 4.212974 1.341372 22 C 1.717605 5.978148 10.132129 5.149389 5.873149 23 C 7.476087 3.587680 1.340416 4.990328 4.980385 24 C 3.983940 7.597607 11.121871 5.186148 6.576432 25 C 7.105462 5.327737 6.582120 4.035827 2.089622 26 C 4.709789 8.687753 12.422321 6.556199 7.718370 27 C 4.970125 8.011264 11.059076 4.883558 6.617705 28 C 6.082374 9.956504 13.524232 7.469593 8.721546 29 C 6.287467 9.370220 12.278946 6.048472 7.760966 30 C 6.764312 10.267100 13.463097 7.255033 8.744146 31 C 8.194885 11.660130 14.726881 8.480749 9.978682 32 H 2.772961 2.341068 6.045166 3.301370 4.109910 33 H 3.318803 3.870902 7.431225 2.584765 2.073611 34 H 3.408562 2.281847 6.347067 3.351357 2.059489 35 H 4.370560 4.965085 6.959020 2.509500 5.183329 36 H 4.781766 3.951889 5.468813 3.085941 5.178908 37 H 3.809008 4.631951 7.075530 3.833854 5.939644 38 H 5.231710 4.594308 6.399429 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329024 3.873602 40 H 6.910533 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760245 5.460956 42 H 5.864606 3.388143 6.100465 4.883938 2.130337 43 H 2.453821 6.789151 11.090150 6.193771 6.699911 44 H 8.045486 6.330038 7.073707 4.634140 3.130760 45 H 4.441693 8.666974 12.657843 7.060154 7.985138 46 H 4.893056 7.386590 10.135366 3.942137 5.942283 47 H 6.784520 10.817283 14.517732 8.512135 9.637961 48 H 7.108816 9.843580 12.398714 6.192869 8.047538 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630818 12.598810 0.000000 10 C 3.215015 2.983342 4.495782 10.344976 0.000000 11 C 2.490622 4.463423 5.935308 10.035324 1.559848 12 C 3.543474 2.433346 3.607523 10.356040 1.545744 13 C 4.661412 3.415423 4.392579 11.794262 1.534859 14 C 3.023479 5.387403 7.021133 10.088722 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502453 4.282523 4.641593 12.885326 2.569405 17 C 5.495088 3.710597 4.731084 12.199180 2.548880 18 C 1.379797 5.995187 7.735625 6.861010 4.432523 19 C 6.832973 5.202643 5.187317 14.186493 3.859096 20 C 6.827683 4.728603 5.264731 13.556323 3.840253 21 C 6.021348 2.196512 1.319623 12.187659 3.601377 22 C 2.309339 6.495594 7.940834 7.767781 4.814544 23 C 7.381508 5.363381 5.456895 14.468209 4.325069 24 C 2.456619 6.692315 8.566942 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659583 4.129271 26 C 3.740780 7.885829 9.651153 4.826643 6.826380 27 C 2.828669 6.456253 8.513003 4.829998 5.574932 28 C 4.874029 8.728328 10.560929 3.505541 7.917664 29 C 4.211915 7.456902 9.528394 3.508449 6.863792 30 C 5.066707 8.540231 10.508252 2.591493 7.937991 31 C 6.466826 9.667209 11.640349 1.157089 9.257725 32 H 3.324383 4.975820 6.088876 10.928998 2.141264 33 H 2.921898 2.735602 4.161718 9.370466 2.157146 34 H 4.010934 3.305702 3.916771 11.028458 2.189815 35 H 2.789733 5.287380 7.162961 9.298821 2.822641 36 H 4.059118 5.511306 6.980787 11.047457 2.769218 37 H 3.259913 6.392848 7.979887 10.142294 3.499807 38 H 3.770637 1.950290 4.081800 9.653533 1.941776 39 H 5.273535 3.574490 4.984764 11.504366 2.711061 40 H 7.560411 6.030733 5.727845 15.020426 4.719814 41 H 7.576273 5.313146 5.863317 13.978917 4.712511 42 H 6.363930 3.225817 2.147385 12.788557 4.007215 43 H 3.351265 7.356618 8.685047 7.736102 5.834639 44 H 7.100954 2.100451 2.148387 11.829714 4.965672 45 H 4.100866 8.318296 9.928642 5.628260 7.126462 46 H 2.444740 5.689941 7.832301 5.650219 4.780702 47 H 5.840292 9.688347 11.446292 3.484483 8.901480 48 H 4.840820 7.570395 9.703645 3.489456 7.181963 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844195 4.480140 17 C 3.563010 3.644048 1.393744 3.627389 4.918465 18 C 3.675400 4.422627 5.905070 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862194 5.814055 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900758 2.535537 3.615899 6.121881 5.427471 22 C 3.916007 4.576069 6.192787 4.752211 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517449 24 C 4.939407 5.530794 7.036632 5.330403 3.584172 25 C 5.646419 3.479898 4.221153 6.572850 6.157395 26 C 6.166609 6.682095 8.333413 6.593445 4.727561 27 C 5.211159 5.747888 7.034559 5.380243 4.114444 28 C 7.354622 7.797371 9.430517 7.667560 5.972631 29 C 6.571056 7.010597 8.300525 6.648683 5.498391 30 C 7.532646 7.944717 9.420311 7.695675 6.299093 31 C 8.911415 9.267250 10.721583 9.006370 7.714853 32 H 1.093124 2.826296 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100830 35 H 2.162071 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769921 3.755745 39 H 3.750591 3.880419 2.126387 3.626154 4.949020 40 H 5.142541 5.073633 3.421957 5.642332 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086877 2.874595 3.923978 6.397655 5.602760 43 H 4.950645 5.457032 7.195034 5.791826 3.496425 44 H 6.496963 4.463366 5.019269 7.290404 7.000795 45 H 6.353409 6.877759 8.607186 6.892698 4.856998 46 H 4.553379 5.128134 6.179804 4.627231 3.701628 47 H 8.295337 8.709884 10.418297 8.638862 6.870419 48 H 7.031988 7.427469 8.542417 6.982341 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310793 6.798870 4.487938 4.987972 22 C 6.646709 7.297452 1.365057 7.992975 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798465 1.474481 9.249585 9.165303 25 C 4.861953 4.345265 7.250922 5.529780 5.066682 26 C 9.112484 9.156481 2.509589 10.475904 10.518600 27 C 8.083728 7.567622 2.480818 9.389354 8.941241 28 C 10.302028 10.145719 3.778048 11.659431 11.522390 29 C 9.400980 8.732636 3.759061 10.690194 10.097029 30 C 10.435955 9.960615 4.269542 11.761414 11.335891 31 C 11.783964 11.180479 5.703927 13.095584 12.546955 32 H 2.732620 3.834486 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600777 5.458343 5.742156 34 H 2.888383 4.132013 4.740903 4.163710 5.122268 35 H 4.573335 3.848955 4.086573 5.597078 5.005702 36 H 3.398188 2.998778 5.344249 4.179508 3.846819 37 H 4.559789 4.625169 4.298079 5.519352 5.571653 38 H 4.022771 2.918534 4.926470 5.081356 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832448 2.164096 8.927922 3.393704 1.083075 42 H 3.660729 4.801611 7.060740 4.346274 5.358925 43 H 7.565811 8.337008 2.207954 8.900173 9.581539 44 H 5.748221 4.895789 7.966435 6.310734 5.522879 45 H 9.241564 9.551486 2.739008 10.604808 10.885632 46 H 7.313448 6.601676 2.664370 8.576633 7.966104 47 H 11.237184 11.178210 4.653450 12.602206 12.552810 48 H 9.734364 8.808973 4.626268 10.970964 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868495 0.000000 23 C 5.043301 8.835299 0.000000 24 C 7.775671 2.538228 9.791867 0.000000 25 C 2.087989 7.680934 5.595093 7.925378 0.000000 26 C 8.844695 3.029944 11.092071 1.398755 9.069880 27 C 7.889249 3.766727 9.742779 1.398227 7.678720 28 C 9.864777 4.410949 12.192865 2.419302 9.875388 29 C 9.015258 4.948615 10.974843 2.418631 8.610417 30 C 9.945683 5.212614 12.144154 2.795255 9.669862 31 C 11.167826 6.623555 13.418104 4.229659 10.739276 32 H 4.940908 4.218814 4.815519 5.690457 6.035508 33 H 3.203849 3.832668 6.120534 4.605630 3.871772 34 H 2.648081 4.578737 5.108106 5.994945 4.136968 35 H 6.393204 4.854219 5.749662 4.886783 6.519108 36 H 6.153584 5.777890 4.341757 6.391554 6.577655 37 H 7.003245 4.628221 5.943319 5.360816 7.591877 38 H 3.702623 5.675476 5.133694 5.598717 3.171078 39 H 4.708107 7.286803 3.369636 7.427933 4.306944 40 H 4.986892 8.486822 2.159289 9.959134 6.266777 41 H 5.781231 9.433179 2.138943 9.846516 5.544531 42 H 1.080659 6.923251 5.139253 8.155121 3.146952 43 H 7.607694 1.079181 9.805855 2.942459 8.489475 44 H 3.132014 8.509063 6.182851 8.500622 1.080530 45 H 9.029459 2.734906 11.337361 2.159061 9.482306 46 H 7.255428 4.024910 8.833431 2.140989 6.933466 47 H 10.735286 5.073701 13.185212 3.402323 10.807146 48 H 9.313756 5.888652 11.124707 3.401640 8.674833 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709576 4.866127 6.793963 6.099961 6.965712 34 H 7.037265 6.422658 8.245256 7.725893 8.553197 35 H 6.208878 4.685961 7.148643 5.868593 7.006719 36 H 7.673290 6.362452 8.730101 7.598715 8.701644 37 H 6.500634 5.568166 7.600438 6.816546 7.742318 38 H 6.934369 5.214804 7.774873 6.282931 7.495166 39 H 8.815330 7.018250 9.696782 8.090653 9.378233 40 H 11.126211 10.208078 12.358852 11.536324 12.551056 41 H 11.224213 9.494971 12.156477 10.573948 11.864474 42 H 9.154317 8.433596 10.255838 9.616219 10.469769 43 H 2.921023 4.307783 4.254800 5.307924 5.290332 44 H 9.644635 8.103592 10.338566 8.912556 10.006136 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282752 3.277209 0.000000 34 H 9.915859 2.613037 1.778631 0.000000 35 H 8.253172 3.057151 4.231623 4.726588 0.000000 36 H 9.984718 2.502766 4.713978 4.540447 1.774279 37 H 9.057412 2.480725 4.851979 4.875152 1.772862 38 H 8.660194 4.038193 2.586019 3.467530 3.459955 39 H 10.528902 4.291892 4.529120 4.591822 3.529979 40 H 13.912168 4.480255 6.133129 4.639569 6.470637 41 H 13.013091 5.771304 6.598840 6.124998 5.566012 42 H 11.739071 4.899316 3.588779 2.548362 6.825076 43 H 6.630672 5.153877 4.677167 5.364095 5.908644 44 H 10.977120 6.968151 4.766738 5.188992 7.119655 45 H 4.581281 6.841830 5.931436 7.069506 6.667518 46 H 4.598915 5.560681 4.360213 5.905408 3.838072 47 H 2.670946 8.953421 7.691467 9.091733 8.164380 48 H 2.672875 8.037525 6.577173 8.241458 6.090497 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804891 0.000000 39 H 3.128708 4.680006 2.435973 0.000000 40 H 4.990795 6.172176 6.056494 4.945695 0.000000 41 H 4.505568 6.271615 4.790546 2.501493 4.290932 42 H 6.420793 7.176776 4.530113 5.371930 4.624064 43 H 6.813188 5.588184 6.670870 8.347799 9.325437 44 H 7.261055 8.340702 3.696197 4.694894 7.081784 45 H 7.979221 6.701732 7.471944 9.321988 11.165786 46 H 5.535890 4.965249 4.288115 5.996063 9.448521 47 H 9.713298 8.508979 8.810401 10.755608 13.263515 48 H 7.846772 7.236282 6.354736 8.060403 11.875639 41 42 43 44 45 41 H 0.000000 42 H 6.240415 0.000000 43 H 10.477866 7.589896 0.000000 44 H 5.812866 4.161989 9.319747 0.000000 45 H 11.661206 9.215380 2.264158 10.139447 0.000000 46 H 8.474610 7.866807 4.773336 7.333059 4.286455 47 H 13.207978 11.078403 4.708017 11.277662 2.455118 48 H 10.516634 10.006945 6.327841 8.855440 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991782537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 3421 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3035 264. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 -0.000000942 -0.000000697 2 9 0.000000114 -0.000000836 -0.000000243 3 9 -0.000000039 0.000000207 -0.000000078 4 8 -0.000000043 0.000000447 0.000000168 5 7 -0.000000105 -0.000000438 0.000000964 6 7 -0.000000012 -0.000000013 -0.000000440 7 7 -0.000000081 0.000000141 0.000001204 8 7 -0.000000052 -0.000000448 0.000001633 9 7 -0.000000181 0.000001012 0.000000070 10 6 -0.000000008 -0.000000036 0.000000018 11 6 0.000000072 -0.000000149 -0.000000562 12 6 0.000000009 -0.000000446 0.000000393 13 6 -0.000000061 0.000000023 0.000000036 14 6 0.000000074 0.000000322 -0.000000901 15 6 0.000000108 -0.000000345 -0.000000557 16 6 0.000000053 -0.000000377 -0.000000131 17 6 -0.000000053 0.000000526 0.000000105 18 6 0.000000062 -0.000000310 -0.000000404 19 6 0.000000084 -0.000000322 -0.000000153 20 6 -0.000000101 0.000000578 0.000000050 21 6 -0.000000073 -0.000000673 0.000001198 22 6 0.000000169 -0.000000853 -0.000000536 23 6 0.000000016 0.000000143 -0.000000001 24 6 0.000000080 -0.000000013 -0.000000371 25 6 -0.000000326 0.000000034 0.000001561 26 6 0.000000130 -0.000000251 -0.000000423 27 6 -0.000000052 0.000000516 -0.000000217 28 6 -0.000000001 0.000000013 -0.000000324 29 6 -0.000000076 0.000000754 -0.000000060 30 6 -0.000000050 0.000000529 -0.000000149 31 6 0.000000021 0.000000844 -0.000000084 32 1 0.000000151 -0.000000473 -0.000000676 33 1 0.000000030 -0.000000446 0.000000458 34 1 0.000000042 -0.000000843 0.000000284 35 1 0.000000018 0.000000650 -0.000000776 36 1 0.000000060 0.000000446 -0.000000933 37 1 0.000000130 0.000000225 -0.000001313 38 1 -0.000000113 0.000000485 0.000000540 39 1 -0.000000103 0.000000855 0.000000159 40 1 0.000000114 -0.000000665 -0.000000242 41 1 -0.000000128 0.000000957 0.000000128 42 1 -0.000000028 -0.000001058 0.000001079 43 1 0.000000200 -0.000001098 -0.000000659 44 1 -0.000000261 0.000000313 0.000001910 45 1 0.000000134 -0.000000644 -0.000000575 46 1 -0.000000078 0.000000658 -0.000000123 47 1 0.000000070 -0.000000155 -0.000000390 48 1 -0.000000139 0.000001155 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000524 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 0.000000019 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -6.00D-11 DEPred=-3.97D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.71759733D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 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1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 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0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.565952D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759751 2.566661 2 9 0 -3.543447 -1.055014 1.754648 3 9 0 -7.013406 -1.082250 -1.381410 4 8 0 -0.862330 0.244487 -1.287209 5 7 0 -2.099026 2.037832 0.691491 6 7 0 1.536901 -1.035409 0.247050 7 7 0 -1.809545 2.731377 -0.433507 8 7 0 -3.459862 3.749808 0.707987 9 7 0 8.612173 1.017426 -1.643662 10 6 0 -1.548991 -0.227373 -0.153783 11 6 0 -0.892898 -1.582423 0.254266 12 6 0 -1.400885 0.801086 0.990622 13 6 0 -3.031319 -0.457724 -0.478490 14 6 0 -0.803450 -2.536938 -0.940216 15 6 0 0.470512 -1.411107 0.874466 16 6 0 -3.957856 -0.859281 0.478596 17 6 0 -3.517292 -0.278519 -1.772413 18 6 0 2.641099 -0.992002 1.073309 19 6 0 -5.295856 -1.076201 0.211071 20 6 0 -4.853216 -0.484074 -2.093821 21 6 0 -3.086829 2.660099 1.352026 22 6 0 2.395869 -1.350555 2.367405 23 6 0 -5.720539 -0.879297 -1.091549 24 6 0 3.935183 -0.570504 0.506053 25 6 0 -2.652984 3.745243 -0.378275 26 6 0 5.119435 -0.637616 1.247376 27 6 0 3.985962 -0.089396 -0.805814 28 6 0 6.322550 -0.229840 0.699578 29 6 0 5.185194 0.320010 -1.363235 30 6 0 6.361201 0.252939 -0.611906 31 6 0 7.606801 0.676016 -1.183749 32 1 0 -1.543582 -2.021499 1.015018 33 1 0 -0.341149 1.025305 1.121049 34 1 0 -1.805789 0.414220 1.924126 35 1 0 -0.140026 -2.123277 -1.698991 36 1 0 -1.788611 -2.697623 -1.382200 37 1 0 -0.408847 -3.503373 -0.619125 38 1 0 -1.035535 1.201923 -1.363730 39 1 0 -2.814123 0.022700 -2.538475 40 1 0 -5.978577 -1.386716 0.991350 41 1 0 -5.223745 -0.343237 -3.101751 42 1 0 -3.491602 2.291170 2.283624 43 1 0 3.081606 -1.391271 3.199715 44 1 0 -2.680974 4.504533 -1.146545 45 1 0 5.108593 -1.019323 2.261961 46 1 0 3.068368 -0.041353 -1.378746 47 1 0 7.236032 -0.286036 1.280179 48 1 0 5.216749 0.693630 -2.380245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629866 4.257932 6.293238 0.000000 5 N 5.098632 3.575241 6.179237 2.942916 0.000000 6 N 2.557510 5.299355 8.704127 3.122242 4.781454 7 N 5.972411 4.704380 6.520924 2.794754 1.352932 8 N 7.172580 4.918210 6.351539 4.797422 2.187009 9 N 9.349651 12.790724 15.768201 9.512660 11.010175 10 C 3.871296 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091070 6.355016 2.390540 3.840853 12 C 3.691034 2.935883 6.377608 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909609 14 C 3.909399 4.118978 6.393303 2.803604 5.026878 15 C 1.748576 4.124728 7.823436 3.031550 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448744 17 C 6.256458 3.611618 3.608557 2.749142 3.667122 18 C 2.536731 6.222282 9.962091 4.401700 5.638658 19 C 6.514869 2.335384 2.342224 4.862634 4.488622 20 C 7.391057 4.105140 2.351971 4.136254 4.658705 21 C 5.970967 3.764660 6.074114 4.212973 1.341372 22 C 1.717605 5.978150 10.132130 5.149390 5.873153 23 C 7.476089 3.587680 1.340416 4.990328 4.980384 24 C 3.983940 7.597608 11.121871 5.186148 6.576433 25 C 7.105466 5.327733 6.582116 4.035827 2.089622 26 C 4.709789 8.687754 12.422321 6.556198 7.718368 27 C 4.970125 8.011265 11.059076 4.883559 6.617710 28 C 6.082374 9.956504 13.524232 7.469592 8.721545 29 C 6.287468 9.370222 12.278946 6.048473 7.760971 30 C 6.764312 10.267101 13.463097 7.255032 8.744147 31 C 8.194885 11.660131 14.726881 8.480748 9.978684 32 H 2.772961 2.341069 6.045166 3.301370 4.109909 33 H 3.318808 3.870902 7.431225 2.584765 2.073611 34 H 3.408566 2.281847 6.347068 3.351358 2.059489 35 H 4.370559 4.965086 6.959020 2.509500 5.183329 36 H 4.781765 3.951889 5.468813 3.085941 5.178908 37 H 3.809005 4.631951 7.075529 3.833854 5.939643 38 H 5.231712 4.594308 6.399430 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329024 3.873603 40 H 6.910535 2.573424 2.606446 5.833408 5.183470 41 H 8.348631 5.187932 2.590097 4.760244 5.460956 42 H 5.864611 3.388134 6.100454 4.883936 2.130337 43 H 2.453821 6.789153 11.090151 6.193772 6.699916 44 H 8.045490 6.330035 7.073704 4.634140 3.130760 45 H 4.441693 8.666974 12.657843 7.060152 7.985133 46 H 4.893056 7.386593 10.135366 3.942140 5.942293 47 H 6.784520 10.817283 14.517731 8.512133 9.637958 48 H 7.108816 9.843582 12.398714 6.192871 8.047546 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933859 2.250279 0.000000 9 N 7.605814 10.630819 12.598817 0.000000 10 C 3.215015 2.983343 4.495780 10.344976 0.000000 11 C 2.490622 4.463423 5.935306 10.035324 1.559847 12 C 3.543473 2.433345 3.607523 10.356042 1.545745 13 C 4.661412 3.415424 4.392574 11.794262 1.534859 14 C 3.023480 5.387404 7.021130 10.088721 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502453 4.282523 4.641586 12.885327 2.569405 17 C 5.495087 3.710599 4.731078 12.199179 2.548880 18 C 1.379797 5.995188 7.735628 6.861010 4.432524 19 C 6.832973 5.202643 5.187308 14.186493 3.859096 20 C 6.827682 4.728604 5.264723 13.556322 3.840253 21 C 6.021348 2.196512 1.319623 12.187665 3.601374 22 C 2.309339 6.495597 7.940840 7.767782 4.814545 23 C 7.381508 5.363382 5.456885 14.468208 4.325069 24 C 2.456619 6.692316 8.566946 5.386746 5.534373 25 C 6.387551 1.319986 1.353158 11.659587 4.129270 26 C 3.740781 7.885826 9.651153 4.826643 6.826379 27 C 2.828668 6.456258 8.513012 4.829998 5.574934 28 C 4.874029 8.728325 10.560931 3.505541 7.917663 29 C 4.211914 7.456907 9.528403 3.508449 6.863793 30 C 5.066707 8.540232 10.508257 2.591493 7.937992 31 C 6.466826 9.667210 11.640356 1.157089 9.257725 32 H 3.324383 4.975821 6.088873 10.928998 2.141264 33 H 2.921898 2.735601 4.161719 9.370467 2.157146 34 H 4.010933 3.305702 3.916771 11.028459 2.189815 35 H 2.789733 5.287382 7.162959 9.298821 2.822641 36 H 4.059119 5.511307 6.980783 11.047456 2.769218 37 H 3.259914 6.392849 7.979884 10.142293 3.499807 38 H 3.770636 1.950291 4.081800 9.653532 1.941776 39 H 5.273533 3.574493 4.984759 11.504365 2.711061 40 H 7.560411 6.030733 5.727836 15.020426 4.719814 41 H 7.576273 5.313148 5.863310 13.978915 4.712511 42 H 6.363930 3.225817 2.147385 12.788564 4.007212 43 H 3.351265 7.356622 8.685056 7.736103 5.834640 44 H 7.100954 2.100451 2.148387 11.829718 4.965672 45 H 4.100867 8.318289 9.928639 5.628260 7.126460 46 H 2.444739 5.689951 7.832314 5.650219 4.780705 47 H 5.840293 9.688342 11.446292 3.484483 8.901479 48 H 4.840819 7.570403 9.703657 3.489457 7.181964 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091454 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432174 4.393484 2.446658 4.862194 5.814056 20 C 4.733286 4.804582 2.435015 4.684620 6.165403 21 C 4.900756 2.535537 3.615894 6.121878 5.427472 22 C 3.916007 4.576071 6.192788 4.752210 2.437116 23 C 5.060803 5.081194 2.790246 5.191190 6.517450 24 C 4.939408 5.530795 7.036632 5.330403 3.584172 25 C 5.646418 3.479898 4.221151 6.572849 6.157396 26 C 6.166610 6.682093 8.333412 6.593447 4.727562 27 C 5.211159 5.747892 7.034560 5.380240 4.114444 28 C 7.354623 7.797369 9.430516 7.667561 5.972632 29 C 6.571055 7.010600 8.300526 6.648680 5.498391 30 C 7.532646 7.944718 9.420311 7.695675 6.299093 31 C 8.911415 9.267251 10.721583 9.006369 7.714853 32 H 1.093124 2.826295 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758331 1.088596 2.834568 4.233022 3.100830 35 H 2.162071 4.168415 3.552923 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223482 2.416014 2.742486 3.769921 3.755745 39 H 3.750590 3.880419 2.126387 3.626153 4.949019 40 H 5.142541 5.073632 3.421957 5.642332 6.450194 41 H 5.617354 5.715877 3.420722 5.387353 7.026749 42 H 5.086874 2.874595 3.923971 6.397651 5.602760 43 H 4.950645 5.457036 7.195036 5.791825 3.496425 44 H 6.496963 4.463365 5.019267 7.290404 7.000796 45 H 6.353410 6.877754 8.607185 6.892702 4.856999 46 H 4.553378 5.128141 6.179806 4.627226 3.701627 47 H 8.295338 8.709881 10.418296 8.638865 6.870419 48 H 7.031987 7.427474 8.542418 6.982338 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729290 4.310788 6.798874 4.487930 4.987966 22 C 6.646711 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798464 1.474481 9.249585 9.165303 25 C 4.861950 4.345263 7.250924 5.529776 5.066679 26 C 9.112484 9.156480 2.509589 10.475904 10.518600 27 C 8.083729 7.567621 2.480818 9.389354 8.941241 28 C 10.302028 10.145718 3.778048 11.659430 11.522390 29 C 9.400981 8.732636 3.759061 10.690194 10.097029 30 C 10.435955 9.960614 4.269542 11.761414 11.335890 31 C 11.783964 11.180478 5.703928 13.095584 12.546954 32 H 2.732621 3.834486 4.309851 3.952148 4.793978 33 H 4.128557 4.489985 3.600779 5.458343 5.742156 34 H 2.888383 4.132013 4.740903 4.163710 5.122269 35 H 4.573335 3.848954 4.086573 5.597078 5.005701 36 H 3.398188 2.998778 5.344249 4.179508 3.846818 37 H 4.559789 4.625169 4.298079 5.519352 5.571653 38 H 4.022771 2.918535 4.926470 5.081356 4.236780 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660719 4.801604 7.060744 4.346262 5.358917 43 H 7.565812 8.337009 2.207954 8.900175 9.581540 44 H 5.748219 4.895787 7.966437 6.310731 5.522877 45 H 9.241564 9.551485 2.739009 10.604807 10.885631 46 H 7.313449 6.601676 2.664370 8.576634 7.966104 47 H 11.237183 11.178209 4.653450 12.602205 12.552809 48 H 9.734366 8.808973 4.626269 10.970965 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868501 0.000000 23 C 5.043294 8.835300 0.000000 24 C 7.775675 2.538228 9.791867 0.000000 25 C 2.087989 7.680939 5.595089 7.925380 0.000000 26 C 8.844696 3.029944 11.092070 1.398755 9.069878 27 C 7.889256 3.766728 9.742779 1.398227 7.678727 28 C 9.864778 4.410949 12.192864 2.419302 9.875387 29 C 9.015266 4.948615 10.974843 2.418631 8.610424 30 C 9.945688 5.212614 12.144153 2.795255 9.669865 31 C 11.167831 6.623556 13.418103 4.229659 10.739280 32 H 4.940905 4.218814 4.815519 5.690457 6.035507 33 H 3.203851 3.832672 6.120534 4.605631 3.871772 34 H 2.648081 4.578739 5.108107 5.994945 4.136968 35 H 6.393202 4.854218 5.749661 4.886783 6.519108 36 H 6.153580 5.777889 4.341756 6.391554 6.577654 37 H 7.003243 4.628219 5.943319 5.360816 7.591877 38 H 3.702623 5.675477 5.133694 5.598717 3.171079 39 H 4.708104 7.286803 3.369636 7.427932 4.306943 40 H 4.986883 8.486824 2.159289 9.959135 6.266773 41 H 5.781225 9.433179 2.138943 9.846515 5.544529 42 H 1.080659 6.923257 5.139243 8.155126 3.146952 43 H 7.607702 1.079181 9.805856 2.942460 8.489482 44 H 3.132014 8.509068 6.182848 8.500624 1.080530 45 H 9.029456 2.734905 11.337361 2.159061 9.482300 46 H 7.255440 4.024911 8.833432 2.140989 6.933478 47 H 10.735285 5.073701 13.185212 3.402323 10.807142 48 H 9.313766 5.888653 11.124707 3.401640 8.674844 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809179 6.133865 8.073759 7.511004 8.384840 33 H 5.709574 4.866132 6.793961 6.099965 6.965714 34 H 7.037263 6.422661 8.245254 7.725895 8.553197 35 H 6.208880 4.685958 7.148645 5.868590 7.006718 36 H 7.673292 6.362450 8.730103 7.598713 8.701644 37 H 6.500638 5.568163 7.600441 6.816543 7.742317 38 H 6.934366 5.214807 7.774870 6.282933 7.495166 39 H 8.815329 7.018250 9.696781 8.090652 9.378232 40 H 11.126211 10.208079 12.358852 11.536324 12.551057 41 H 11.224212 9.494970 12.156476 10.573947 11.864473 42 H 9.154319 8.433604 10.255841 9.616228 10.469775 43 H 2.921022 4.307784 4.254800 5.307926 5.290333 44 H 9.644632 8.103599 10.338564 8.912564 10.006139 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145849 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282753 3.277209 0.000000 34 H 9.915859 2.613036 1.778631 0.000000 35 H 8.253171 3.057151 4.231623 4.726588 0.000000 36 H 9.984718 2.502766 4.713979 4.540447 1.774279 37 H 9.057411 2.480725 4.851980 4.875152 1.772862 38 H 8.660193 4.038193 2.586019 3.467530 3.459955 39 H 10.528901 4.291892 4.529120 4.591823 3.529978 40 H 13.912168 4.480256 6.133129 4.639570 6.470637 41 H 13.013090 5.771304 6.598840 6.124999 5.566011 42 H 11.739077 4.899312 3.588781 2.548362 6.825073 43 H 6.630673 5.153877 4.677172 5.364098 5.908642 44 H 10.977124 6.968150 4.766738 5.188992 7.119655 45 H 4.581281 6.841831 5.931431 7.069502 6.667522 46 H 4.598915 5.560680 4.360222 5.905413 3.838066 47 H 2.670947 8.953422 7.691463 9.091730 8.164383 48 H 2.672875 8.037525 6.577179 8.241463 6.090493 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128707 4.680005 2.435973 0.000000 40 H 4.990795 6.172176 6.056494 4.945695 0.000000 41 H 4.505567 6.271614 4.790546 2.501493 4.290932 42 H 6.420787 7.176772 4.530112 5.371924 4.624053 43 H 6.813187 5.588181 6.670872 8.347799 9.325439 44 H 7.261054 8.340701 3.696197 4.694894 7.081780 45 H 7.979225 6.701739 7.471940 9.321987 11.165786 46 H 5.535886 4.965242 4.288121 5.996063 9.448522 47 H 9.713301 8.508983 8.810398 10.755606 13.263515 48 H 7.846768 7.236277 6.354740 8.060402 11.875640 41 42 43 44 45 41 H 0.000000 42 H 6.240407 0.000000 43 H 10.477867 7.589905 0.000000 44 H 5.812864 4.161989 9.319753 0.000000 45 H 11.661206 9.215378 2.264157 10.139441 0.000000 46 H 8.474610 7.866817 4.773338 7.333071 4.286455 47 H 13.207977 11.078404 4.708017 11.277658 2.455118 48 H 10.516633 10.006956 6.327843 8.855452 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748967 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991816947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000884 -0.000000663 2 9 0.000000123 -0.000000847 -0.000000241 3 9 -0.000000072 0.000000204 -0.000000093 4 8 -0.000000051 0.000000475 0.000000191 5 7 -0.000000212 -0.000000355 0.000001029 6 7 -0.000000032 -0.000000119 -0.000000407 7 7 -0.000000156 -0.000000003 0.000001156 8 7 0.000000129 -0.000000403 0.000001765 9 7 -0.000000173 0.000001043 0.000000082 10 6 -0.000000004 -0.000000046 0.000000024 11 6 0.000000078 -0.000000148 -0.000000608 12 6 0.000000001 -0.000000419 0.000000356 13 6 -0.000000113 -0.000000002 0.000000088 14 6 0.000000055 0.000000331 -0.000000913 15 6 0.000000192 -0.000000321 -0.000000595 16 6 0.000000119 -0.000000350 -0.000000198 17 6 -0.000000013 0.000000537 0.000000131 18 6 0.000000027 -0.000000315 -0.000000398 19 6 0.000000046 -0.000000323 -0.000000191 20 6 -0.000000096 0.000000587 0.000000010 21 6 -0.000000027 -0.000000737 0.000001121 22 6 0.000000146 -0.000000818 -0.000000545 23 6 0.000000035 0.000000125 0.000000095 24 6 0.000000102 -0.000000026 -0.000000382 25 6 -0.000000374 0.000000055 0.000001519 26 6 0.000000201 -0.000000265 -0.000000471 27 6 -0.000000021 0.000000584 -0.000000247 28 6 -0.000000003 0.000000057 -0.000000553 29 6 0.000000077 0.000000779 0.000000069 30 6 -0.000000013 0.000000539 -0.000000137 31 6 -0.000000187 0.000000747 -0.000000008 32 1 0.000000140 -0.000000487 -0.000000653 33 1 0.000000014 -0.000000452 0.000000453 34 1 0.000000049 -0.000000841 0.000000276 35 1 0.000000014 0.000000650 -0.000000764 36 1 0.000000056 0.000000438 -0.000000940 37 1 0.000000141 0.000000203 -0.000001316 38 1 -0.000000107 0.000000466 0.000000541 39 1 -0.000000108 0.000000854 0.000000158 40 1 0.000000122 -0.000000664 -0.000000247 41 1 -0.000000129 0.000000960 0.000000125 42 1 -0.000000008 -0.000001027 0.000001083 43 1 0.000000212 -0.000001073 -0.000000652 44 1 -0.000000266 0.000000326 0.000001904 45 1 0.000000124 -0.000000711 -0.000000559 46 1 -0.000000105 0.000000691 -0.000000103 47 1 0.000000039 -0.000000200 -0.000000409 48 1 -0.000000161 0.000001183 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000528 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 0.000000058 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 Trust test= 0.00D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-8.73206048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87617 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 -0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 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3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00001 0.00001 -3.13286 D87 3.13773 -0.00000 0.00000 -0.00001 -0.00001 3.13772 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02260 0.00000 0.00000 0.00006 0.00006 -3.02253 D90 0.11995 0.00000 0.00000 0.00007 0.00007 0.12002 D91 0.12570 0.00000 0.00000 0.00007 0.00007 0.12577 D92 -3.01494 0.00000 0.00000 0.00007 0.00007 -3.01487 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D102 0.01527 0.00000 0.00000 0.00001 0.00001 0.01528 D103 0.00576 -0.00000 0.00000 0.00001 0.00001 0.00576 D104 -3.12727 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13583 D106 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00001 -0.00001 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.419311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739649 -1.759715 2.566671 2 9 0 -3.543441 -1.055022 1.754648 3 9 0 -7.013414 -1.082257 -1.381396 4 8 0 -0.862333 0.244470 -1.287219 5 7 0 -2.099022 2.037828 0.691473 6 7 0 1.536900 -1.035425 0.247048 7 7 0 -1.809557 2.731357 -0.433540 8 7 0 -3.459816 3.749836 0.707992 9 7 0 8.612169 1.017448 -1.643644 10 6 0 -1.548993 -0.227383 -0.153790 11 6 0 -0.892899 -1.582433 0.254263 12 6 0 -1.400885 0.801081 0.990609 13 6 0 -3.031322 -0.457735 -0.478492 14 6 0 -0.803448 -2.536949 -0.940218 15 6 0 0.470508 -1.411110 0.874466 16 6 0 -3.957856 -0.859290 0.478597 17 6 0 -3.517300 -0.278531 -1.772414 18 6 0 2.641094 -0.991998 1.073312 19 6 0 -5.295857 -1.076209 0.211077 20 6 0 -4.853225 -0.484085 -2.093816 21 6 0 -3.086791 2.660125 1.352031 22 6 0 2.395857 -1.350521 2.367414 23 6 0 -5.720545 -0.879305 -1.091541 24 6 0 3.935179 -0.570504 0.506055 25 6 0 -2.652973 3.745241 -0.378295 26 6 0 5.119438 -0.637669 1.247361 27 6 0 3.985950 -0.089345 -0.805793 28 6 0 6.322554 -0.229888 0.699567 29 6 0 5.185184 0.320066 -1.363210 30 6 0 6.361197 0.252947 -0.611897 31 6 0 7.606797 0.676030 -1.183736 32 1 0 -1.543583 -2.021509 1.015015 33 1 0 -0.341147 1.025297 1.121034 34 1 0 -1.805790 0.414221 1.924115 35 1 0 -0.140024 -2.123286 -1.698992 36 1 0 -1.788609 -2.697637 -1.382203 37 1 0 -0.408842 -3.503383 -0.619126 38 1 0 -1.035543 1.201905 -1.363748 39 1 0 -2.814133 0.022687 -2.538479 40 1 0 -5.978575 -1.386722 0.991361 41 1 0 -5.223758 -0.343248 -3.101745 42 1 0 -3.491546 2.291216 2.283644 43 1 0 3.081589 -1.391210 3.199730 44 1 0 -2.680969 4.504524 -1.146572 45 1 0 5.108602 -1.019426 2.261928 46 1 0 3.068351 -0.041265 -1.378713 47 1 0 7.236042 -0.286124 1.280155 48 1 0 5.216733 0.693727 -2.380204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415975 0.000000 3 F 8.726750 4.677203 0.000000 4 O 4.629856 4.257931 6.293240 0.000000 5 N 5.098603 3.575250 6.179237 2.942916 0.000000 6 N 2.557510 5.299350 8.704131 3.122247 4.781456 7 N 5.972389 4.704379 6.520905 2.794746 1.352932 8 N 7.172541 4.918246 6.351593 4.797435 2.187008 9 N 9.349650 12.790714 15.768208 9.512661 11.010156 10 C 3.871283 2.881830 5.665485 1.406702 2.479553 11 C 2.836173 3.091066 6.355018 2.390539 3.840856 12 C 3.691007 2.935886 6.377606 2.405900 1.451351 13 C 5.018804 2.367685 4.130656 2.419018 2.909612 14 C 3.909413 4.118977 6.393313 2.803599 5.026879 15 C 1.748577 4.124719 7.823436 3.031549 4.304781 16 C 5.218943 1.355860 3.584093 3.730771 3.448750 17 C 6.256451 3.611618 3.608557 2.749144 3.667120 18 C 2.536730 6.222272 9.962091 4.401699 5.638647 19 C 6.514855 2.335384 2.342224 4.862635 4.488626 20 C 7.391049 4.105140 2.351971 4.136256 4.658703 21 C 5.970927 3.764697 6.074159 4.212985 1.341372 22 C 1.717605 5.978133 10.132124 5.149383 5.873128 23 C 7.476078 3.587680 1.340416 4.990330 4.980385 24 C 3.983939 7.597599 11.121873 5.186148 6.576424 25 C 7.105437 5.327748 6.582126 4.035831 2.089623 26 C 4.709790 8.687751 12.422324 6.556207 7.718385 27 C 4.970123 8.011250 11.059078 4.883549 6.617670 28 C 6.082374 9.956500 13.524236 7.469600 8.721556 29 C 6.287465 9.370208 12.278950 6.048466 7.760932 30 C 6.764311 10.267092 13.463102 7.255034 8.744134 31 C 8.194884 11.660122 14.726887 8.480749 9.978668 32 H 2.772962 2.341065 6.045166 3.301370 4.109916 33 H 3.318776 3.870902 7.431224 2.584765 2.073611 34 H 3.408538 2.281847 6.347062 3.351357 2.059488 35 H 4.370570 4.965084 6.959030 2.509493 5.183326 36 H 4.781777 3.951892 5.468825 3.085937 5.178911 37 H 3.809030 4.631952 7.075540 3.833849 5.939646 38 H 5.231700 4.594308 6.399425 0.975981 2.460424 39 H 6.470617 4.486010 4.493740 2.329027 3.873599 40 H 6.910518 2.573424 2.606447 5.833408 5.183475 41 H 8.348625 5.187932 2.590097 4.760247 5.460953 42 H 5.864567 3.388191 6.100524 4.883953 2.130338 43 H 2.453822 6.789132 11.090142 6.193761 6.699879 44 H 8.045464 6.330046 7.073708 4.634143 3.130760 45 H 4.441694 8.666975 12.657844 7.060165 7.985171 46 H 4.893054 7.386572 10.135366 3.942117 5.942225 47 H 6.784520 10.817283 14.517736 8.512145 9.637982 48 H 7.108814 9.843565 12.398719 6.192858 8.047488 6 7 8 9 10 6 N 0.000000 7 N 5.084350 0.000000 8 N 6.933856 2.250278 0.000000 9 N 7.605815 10.630814 12.598768 0.000000 10 C 3.215018 2.983336 4.495797 10.344974 0.000000 11 C 2.490622 4.463419 5.935320 10.035325 1.559848 12 C 3.543476 2.433346 3.607523 10.356029 1.545744 13 C 4.661415 3.415412 4.392609 11.794262 1.534859 14 C 3.023475 5.387395 7.021151 10.088725 2.551156 15 C 1.293052 4.906078 6.489262 8.861456 2.556737 16 C 5.502452 4.282514 4.641628 12.885324 2.569404 17 C 5.495094 3.710579 4.731117 12.199186 2.548880 18 C 1.379797 5.995187 7.735603 6.861010 4.432521 19 C 6.832974 5.202631 5.187358 14.186493 3.859096 20 C 6.827688 4.728583 5.264770 13.556330 3.840253 21 C 6.021345 2.196511 1.319623 12.187621 3.601391 22 C 2.309339 6.495582 7.940796 7.767779 4.814536 23 C 7.381512 5.363364 5.456938 14.468213 4.325069 24 C 2.456619 6.692318 8.566917 5.386745 5.534372 25 C 6.387555 1.319986 1.353158 11.659562 4.129275 26 C 3.740777 7.885857 9.651151 4.826643 6.826386 27 C 2.828673 6.456224 8.512948 4.829998 5.574923 28 C 4.874027 8.728352 10.560920 3.505541 7.917669 29 C 4.211918 7.456876 9.528338 3.508449 6.863784 30 C 5.066708 8.540231 10.508218 2.591493 7.937990 31 C 6.466828 9.667207 11.640311 1.157089 9.257723 32 H 3.324382 4.975820 6.088894 10.928999 2.141266 33 H 2.921898 2.735611 4.161708 9.370452 2.157146 34 H 4.010936 3.305702 3.916770 11.028447 2.189815 35 H 2.789729 5.287368 7.162971 9.298825 2.822639 36 H 4.059116 5.511295 6.980814 11.047461 2.769218 37 H 3.259906 6.392841 7.979904 10.142297 3.499807 38 H 3.770646 1.950284 4.081809 9.653534 1.941776 39 H 5.273543 3.574470 4.984790 11.504376 2.711062 40 H 7.560409 6.030723 5.727886 15.020422 4.719812 41 H 7.576281 5.313124 5.863355 13.978928 4.712511 42 H 6.363924 3.225818 2.147384 12.788510 4.007236 43 H 3.351265 7.356597 8.684992 7.736098 5.834628 44 H 7.100960 2.100452 2.148386 11.829698 4.965676 45 H 4.100859 8.318343 9.928663 5.628262 7.126472 46 H 2.444748 5.689883 7.832225 5.650220 4.780684 47 H 5.840289 9.688384 11.446297 3.484483 8.901488 48 H 4.840825 7.570349 9.703569 3.489456 7.181951 11 12 13 14 15 11 C 0.000000 12 C 2.545859 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531628 3.902239 3.082165 0.000000 15 C 1.507609 2.899895 3.873272 2.486675 0.000000 16 C 3.157090 3.091454 1.391305 3.844199 4.480136 17 C 3.563012 3.644046 1.393744 3.627395 4.918467 18 C 3.675400 4.422620 5.905068 4.278556 2.219603 19 C 4.432174 4.393483 2.446658 4.862200 5.814053 20 C 4.733289 4.804579 2.435015 4.684628 6.165404 21 C 4.900770 2.535537 3.615929 6.121898 5.427467 22 C 3.916007 4.576050 6.192780 4.752220 2.437116 23 C 5.060804 5.081192 2.790246 5.191197 6.517449 24 C 4.939407 5.530788 7.036632 5.330403 3.584172 25 C 5.646423 3.479899 4.221160 6.572854 6.157393 26 C 6.166606 6.682106 8.333417 6.593432 4.727559 27 C 5.211162 5.747862 7.034554 5.380257 4.114446 28 C 7.354620 7.797378 9.430521 7.667549 5.972630 29 C 6.571058 7.010573 8.300522 6.648696 5.498393 30 C 7.532647 7.944708 9.420312 7.695677 6.299093 31 C 8.911416 9.267240 10.721584 9.006373 7.714853 32 H 1.093124 2.826300 2.624751 2.153234 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579857 34 H 2.758333 1.088596 2.834565 4.233024 3.100827 35 H 2.162070 4.168411 3.552926 1.089488 2.739092 36 H 2.173475 4.245185 2.716282 1.091656 3.442574 37 H 2.164986 4.701468 4.021585 1.092158 2.716924 38 H 3.223483 2.416015 2.742484 3.769916 3.755747 39 H 3.750594 3.880416 2.126387 3.626159 4.949024 40 H 5.142540 5.073631 3.421956 5.642337 6.450189 41 H 5.617358 5.715874 3.420722 5.387362 7.026753 42 H 5.086896 2.874596 3.924021 6.397682 5.602756 43 H 4.950647 5.457007 7.195024 5.791839 3.496426 44 H 6.496967 4.463367 5.019273 7.290405 7.000795 45 H 6.353402 6.877784 8.607192 6.892673 4.856993 46 H 4.553384 5.128089 6.179794 4.627260 3.701631 47 H 8.295333 8.709900 10.418304 8.638846 6.870416 48 H 7.031993 7.427434 8.542411 6.982364 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627023 6.821510 0.000000 19 C 1.381618 2.780970 7.984092 0.000000 20 C 2.749504 1.389334 8.151901 2.420551 0.000000 21 C 3.729333 4.310823 6.798849 4.487977 4.988006 22 C 6.646699 7.297449 1.365057 7.992966 8.555845 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798469 1.474481 9.249583 9.165307 25 C 4.861963 4.345270 7.250913 5.529789 5.066687 26 C 9.112485 9.156488 2.509589 10.475905 10.518606 27 C 8.083720 7.567622 2.480818 9.389349 8.941244 28 C 10.302028 10.145726 3.778047 11.659431 11.522397 29 C 9.400973 8.732639 3.759061 10.690190 10.097034 30 C 10.435952 9.960621 4.269542 11.761414 11.335897 31 C 11.783961 11.180485 5.703928 13.095584 12.546962 32 H 2.732619 3.834487 4.309850 3.952147 4.793979 33 H 4.128556 4.489984 3.600767 5.458342 5.742155 34 H 2.888380 4.132009 4.740896 4.163706 5.122264 35 H 4.573337 3.848961 4.086575 5.597084 5.005710 36 H 3.398195 2.998785 5.344251 4.179517 3.846828 37 H 4.559793 4.625175 4.298082 5.519359 5.571661 38 H 4.022769 2.918529 4.926472 5.081353 4.236774 39 H 3.344956 1.082604 6.620734 3.863494 2.147659 40 H 2.150446 3.863213 8.629091 1.082296 3.405801 41 H 3.832448 2.164096 8.927927 3.393703 1.083075 42 H 3.660783 4.801653 7.060713 4.346334 5.358976 43 H 7.565797 8.337002 2.207954 8.900161 9.581534 44 H 5.748227 4.895789 7.966429 6.310739 5.522879 45 H 9.241567 9.551493 2.739006 10.604809 10.885637 46 H 7.313436 6.601673 2.664370 8.576626 7.966105 47 H 11.237186 11.178219 4.653449 12.602208 12.552818 48 H 9.734356 8.808974 4.626269 10.970960 10.142648 21 22 23 24 25 21 C 0.000000 22 C 6.868458 0.000000 23 C 5.043339 8.835293 0.000000 24 C 7.775648 2.538227 9.791868 0.000000 25 C 2.087990 7.680911 5.595100 7.925369 0.000000 26 C 8.844693 3.029946 11.092074 1.398755 9.069897 27 C 7.889199 3.766724 9.742779 1.398227 7.678678 28 C 9.864768 4.410950 12.192868 2.419302 9.875399 29 C 9.015208 4.948612 10.974845 2.418631 8.610376 30 C 9.945652 5.212612 12.144157 2.795255 9.669847 31 C 11.167791 6.623554 13.418108 4.229659 10.739258 32 H 4.940927 4.218815 4.815519 5.690456 6.035516 33 H 3.203838 3.832645 6.120533 4.605622 3.871772 34 H 2.648080 4.578719 5.108101 5.994940 4.136967 35 H 6.393214 4.854227 5.749670 4.886783 6.519107 36 H 6.153610 5.777898 4.341767 6.391554 6.577661 37 H 7.003263 4.628237 5.943328 5.360815 7.591881 38 H 3.702631 5.675470 5.133690 5.598721 3.171081 39 H 4.708130 7.286803 3.369637 7.427939 4.306945 40 H 4.986930 8.486811 2.159289 9.959130 6.266787 41 H 5.781263 9.433178 2.138943 9.846523 5.544534 42 H 1.080659 6.923206 5.139311 8.155091 3.146953 43 H 7.607642 1.079181 9.805846 2.942458 8.489440 44 H 3.132015 8.509044 6.182853 8.500618 1.080530 45 H 9.029477 2.734910 11.337363 2.159060 9.482345 46 H 7.255359 4.024906 8.833429 2.140990 6.933398 47 H 10.735288 5.073703 13.185217 3.402322 10.807172 48 H 9.313689 5.888648 11.124709 3.401640 8.674771 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783087 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133868 8.073755 7.511007 8.384840 33 H 5.709589 4.866093 6.793970 6.099930 6.965701 34 H 7.037276 6.422634 8.245263 7.725870 8.553189 35 H 6.208865 4.685978 7.148633 5.868608 7.006721 36 H 7.673278 6.362466 8.730092 7.598728 8.701647 37 H 6.500614 5.568187 7.600422 6.816564 7.742319 38 H 6.934387 5.214790 7.774888 6.282920 7.495169 39 H 8.815340 7.018254 9.696792 8.090659 9.378242 40 H 11.126209 10.208071 12.358850 11.536318 12.551053 41 H 11.224221 9.494978 12.156486 10.573957 11.864484 42 H 9.154305 8.433543 10.255818 9.616164 10.469730 43 H 2.921027 4.307776 4.254801 5.307917 5.290329 44 H 9.644658 8.103553 10.338583 8.912518 10.006126 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400126 2.153093 48 H 3.865399 2.146345 3.400131 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282739 3.277212 0.000000 34 H 9.915849 2.613043 1.778631 0.000000 35 H 8.253175 3.057150 4.231616 4.726586 0.000000 36 H 9.984722 2.502767 4.713977 4.540451 1.774279 37 H 9.057414 2.480726 4.851977 4.875157 1.772862 38 H 8.660196 4.038194 2.586024 3.467530 3.459947 39 H 10.528911 4.291894 4.529120 4.591819 3.529986 40 H 13.912165 4.480253 6.133127 4.639565 6.470641 41 H 13.013103 5.771305 6.598839 6.124993 5.566022 42 H 11.739027 4.899344 3.588763 2.548361 6.825095 43 H 6.630668 5.153879 4.677137 5.364070 5.908655 44 H 10.977107 6.968157 4.766741 5.188992 7.119652 45 H 4.581282 6.841821 5.931466 7.069531 6.667493 46 H 4.598915 5.560686 4.360157 5.905369 3.838106 47 H 2.670946 8.953417 7.691485 9.091748 8.164363 48 H 2.672874 8.037530 6.577130 8.241426 6.090522 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971634 4.804887 0.000000 39 H 3.128712 4.680011 2.435966 0.000000 40 H 4.990804 6.172183 6.056492 4.945695 0.000000 41 H 4.505577 6.271624 4.790541 2.501494 4.290932 42 H 6.420832 7.176803 4.530124 5.371963 4.624126 43 H 6.813199 5.588206 6.670858 8.347795 9.325422 44 H 7.261058 8.340703 3.696199 4.694892 7.081790 45 H 7.979198 6.701694 7.471971 9.321997 11.165784 46 H 5.535917 4.965290 4.288081 5.996062 9.448512 47 H 9.713283 8.508953 8.810424 10.755619 13.263515 48 H 7.846794 7.236313 6.354713 8.060407 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240463 0.000000 43 H 10.477863 7.589834 0.000000 44 H 5.812863 4.161989 9.319715 0.000000 45 H 11.661212 9.215387 2.264172 10.139492 0.000000 46 H 8.474615 7.866738 4.773328 7.332992 4.286454 47 H 13.207987 11.078394 4.708021 11.277695 2.455120 48 H 10.516644 10.006876 6.327833 8.855378 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629333 0.0597533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994241789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000267 -0.000001256 -0.000000659 2 9 0.000000102 -0.000000870 -0.000000207 3 9 0.000000178 0.000000194 -0.000000006 4 8 -0.000000121 0.000000336 0.000000034 5 7 0.000000278 -0.000000533 0.000000646 6 7 0.000000424 0.000000110 -0.000000791 7 7 -0.000000182 0.000000041 0.000000926 8 7 -0.000001118 -0.000000515 0.000001270 9 7 0.000000274 0.000001089 -0.000000158 10 6 0.000000053 0.000000110 -0.000000088 11 6 0.000000025 -0.000000284 -0.000000228 12 6 -0.000000069 -0.000000560 0.000000652 13 6 0.000000338 0.000000157 -0.000000245 14 6 0.000000152 0.000000296 -0.000000900 15 6 -0.000000196 -0.000000201 -0.000000223 16 6 -0.000000223 -0.000000464 0.000000203 17 6 -0.000000233 0.000000452 -0.000000086 18 6 0.000000203 -0.000000327 -0.000000642 19 6 0.000000280 -0.000000372 0.000000120 20 6 0.000000027 0.000000606 0.000000195 21 6 -0.000000014 -0.000000296 0.000001516 22 6 0.000000094 -0.000000698 -0.000000693 23 6 -0.000000233 0.000000261 -0.000000538 24 6 -0.000000143 0.000000030 -0.000000311 25 6 0.000000346 0.000000120 0.000002214 26 6 -0.000000101 -0.000000323 -0.000000176 27 6 -0.000000017 0.000000322 -0.000000173 28 6 0.000000323 -0.000000152 0.000000188 29 6 -0.000000426 0.000000850 -0.000000435 30 6 0.000000008 0.000000552 -0.000000308 31 6 -0.000000489 0.000000785 0.000000184 32 1 0.000000145 -0.000000357 -0.000000819 33 1 -0.000000057 -0.000000472 0.000000454 34 1 0.000000139 -0.000000810 0.000000263 35 1 0.000000033 0.000000619 -0.000000862 36 1 0.000000101 0.000000498 -0.000000876 37 1 0.000000075 0.000000290 -0.000001251 38 1 -0.000000219 0.000000513 0.000000581 39 1 -0.000000165 0.000000828 0.000000194 40 1 0.000000015 -0.000000687 -0.000000205 41 1 -0.000000123 0.000000947 0.000000149 42 1 0.000000092 -0.000001089 0.000001031 43 1 0.000000165 -0.000001180 -0.000000598 44 1 -0.000000226 0.000000228 0.000001876 45 1 0.000000215 -0.000000497 -0.000000767 46 1 0.000000070 0.000000722 -0.000000088 47 1 0.000000097 -0.000000177 -0.000000383 48 1 -0.000000165 0.000001163 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000120 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= -1.68D-11 DEPred=-4.42D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.56429036D-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: 0.46927 0.53073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 -0.00000 0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61571 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R51 2.71063 0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 -0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 -0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 -0.00000 -0.00000 1.85524 A18 1.91647 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 -0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 -0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87617 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94205 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 -0.00000 -0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 -0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 -0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 -0.00000 0.00000 1.89729 A35 1.89109 0.00000 -0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 -0.00000 0.00000 2.18858 A39 2.07777 0.00000 -0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 -0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 0.00000 -0.00000 2.07489 A66 2.00115 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 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3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000016 0.000004 NO Predicted change in Energy=-4.119668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759736 2.566666 2 9 0 -3.543444 -1.055015 1.754649 3 9 0 -7.013409 -1.082255 -1.381403 4 8 0 -0.862331 0.244479 -1.287214 5 7 0 -2.099023 2.037831 0.691481 6 7 0 1.536901 -1.035416 0.247049 7 7 0 -1.809550 2.731368 -0.433523 8 7 0 -3.459841 3.749821 0.707987 9 7 0 8.612171 1.017437 -1.643653 10 6 0 -1.548992 -0.227377 -0.153786 11 6 0 -0.892899 -1.582427 0.254265 12 6 0 -1.400884 0.801085 0.990616 13 6 0 -3.031320 -0.457729 -0.478491 14 6 0 -0.803449 -2.536943 -0.940216 15 6 0 0.470510 -1.411108 0.874466 16 6 0 -3.957856 -0.859285 0.478597 17 6 0 -3.517295 -0.278526 -1.772414 18 6 0 2.641097 -0.992001 1.073310 19 6 0 -5.295856 -1.076204 0.211074 20 6 0 -4.853220 -0.484080 -2.093818 21 6 0 -3.086811 2.660111 1.352027 22 6 0 2.395864 -1.350541 2.367409 23 6 0 -5.720542 -0.879301 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652979 3.745242 -0.378286 26 6 0 5.119437 -0.637644 1.247368 27 6 0 3.985956 -0.089368 -0.805803 28 6 0 6.322552 -0.229866 0.699572 29 6 0 5.185188 0.320040 -1.363221 30 6 0 6.361199 0.252943 -0.611902 31 6 0 7.606799 0.676023 -1.183742 32 1 0 -1.543583 -2.021502 1.015017 33 1 0 -0.341147 1.025302 1.121041 34 1 0 -1.805788 0.414222 1.924121 35 1 0 -0.140025 -2.123282 -1.698990 36 1 0 -1.788611 -2.697630 -1.382200 37 1 0 -0.408845 -3.503377 -0.619124 38 1 0 -1.035539 1.201914 -1.363739 39 1 0 -2.814128 0.022692 -2.538477 40 1 0 -5.978576 -1.386718 0.991356 41 1 0 -5.223751 -0.343244 -3.101748 42 1 0 -3.491576 2.291192 2.283632 43 1 0 3.081599 -1.391245 3.199721 44 1 0 -2.680972 4.504529 -1.146559 45 1 0 5.108598 -1.019378 2.261944 46 1 0 3.068359 -0.041306 -1.378728 47 1 0 7.236038 -0.286083 1.280166 48 1 0 5.216740 0.693682 -2.380223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415988 0.000000 3 F 8.726755 4.677202 0.000000 4 O 4.629863 4.257931 6.293239 0.000000 5 N 5.098620 3.575244 6.179237 2.942916 0.000000 6 N 2.557510 5.299353 8.704129 3.122244 4.781454 7 N 5.972403 4.704379 6.520916 2.794750 1.352932 8 N 7.172564 4.918225 6.351563 4.797427 2.187009 9 N 9.349650 12.790719 15.768204 9.512660 11.010165 10 C 3.871291 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691023 2.935884 6.377608 2.405901 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909610 14 C 3.909404 4.118978 6.393307 2.803602 5.026878 15 C 1.748577 4.124724 7.823435 3.031550 4.304784 16 C 5.218952 1.355860 3.584093 3.730771 3.448747 17 C 6.256455 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222277 9.962091 4.401700 5.638653 19 C 6.514863 2.335384 2.342224 4.862635 4.488624 20 C 7.391054 4.105140 2.351971 4.136255 4.658705 21 C 5.970950 3.764676 6.074135 4.212978 1.341372 22 C 1.717605 5.978143 10.132127 5.149388 5.873143 23 C 7.476084 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597603 11.121872 5.186148 6.576429 25 C 7.105455 5.327739 6.582121 4.035828 2.089622 26 C 4.709789 8.687752 12.422322 6.556203 7.718377 27 C 4.970124 8.011258 11.059077 4.883554 6.617689 28 C 6.082374 9.956502 13.524234 7.469596 8.721551 29 C 6.287467 9.370214 12.278948 6.048469 7.760950 30 C 6.764311 10.267096 13.463099 7.255033 8.744140 31 C 8.194884 11.660126 14.726884 8.480749 9.978676 32 H 2.772961 2.341067 6.045165 3.301370 4.109912 33 H 3.318796 3.870902 7.431225 2.584765 2.073611 34 H 3.408554 2.281847 6.347066 3.351357 2.059488 35 H 4.370564 4.965086 6.959024 2.509497 5.183328 36 H 4.781769 3.951891 5.468817 3.085939 5.178909 37 H 3.809015 4.631952 7.075533 3.833852 5.939644 38 H 5.231708 4.594307 6.399427 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873602 40 H 6.910528 2.573424 2.606447 5.833408 5.183473 41 H 8.348628 5.187932 2.590097 4.760245 5.460955 42 H 5.864593 3.388158 6.100486 4.883943 2.130337 43 H 2.453821 6.789144 11.090147 6.193768 6.699901 44 H 8.045480 6.330039 7.073706 4.634141 3.130760 45 H 4.441693 8.666975 12.657843 7.060159 7.985154 46 H 4.893055 7.386582 10.135365 3.942128 5.942257 47 H 6.784520 10.817283 14.517734 8.512139 9.637971 48 H 7.108815 9.843573 12.398716 6.192864 8.047515 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933858 2.250278 0.000000 9 N 7.605814 10.630816 12.598794 0.000000 10 C 3.215016 2.983340 4.495787 10.344975 0.000000 11 C 2.490622 4.463422 5.935312 10.035325 1.559848 12 C 3.543474 2.433346 3.607523 10.356035 1.545744 13 C 4.661413 3.415419 4.392589 11.794262 1.534859 14 C 3.023478 5.387400 7.021139 10.088723 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282518 4.641604 12.885325 2.569404 17 C 5.495090 3.710590 4.731096 12.199183 2.548880 18 C 1.379797 5.995188 7.735617 6.861010 4.432523 19 C 6.832973 5.202638 5.187330 14.186492 3.859096 20 C 6.827684 4.728595 5.264745 13.556326 3.840253 21 C 6.021346 2.196512 1.319623 12.187644 3.601382 22 C 2.309339 6.495591 7.940822 7.767780 4.814541 23 C 7.381509 5.363374 5.456909 14.468210 4.325069 24 C 2.456619 6.692317 8.566933 5.386746 5.534373 25 C 6.387552 1.319986 1.353158 11.659575 4.129272 26 C 3.740779 7.885842 9.651155 4.826643 6.826383 27 C 2.828670 6.456240 8.512980 4.829998 5.574928 28 C 4.874028 8.728339 10.560928 3.505541 7.917666 29 C 4.211916 7.456890 9.528370 3.508449 6.863788 30 C 5.066707 8.540231 10.508239 2.591493 7.937991 31 C 6.466827 9.667208 11.640335 1.157089 9.257724 32 H 3.324382 4.975820 6.088882 10.928999 2.141265 33 H 2.921897 2.735606 4.161714 9.370459 2.157146 34 H 4.010933 3.305702 3.916771 11.028452 2.189815 35 H 2.789732 5.287376 7.162964 9.298823 2.822640 36 H 4.059118 5.511302 6.980796 11.047459 2.769218 37 H 3.259911 6.392845 7.979892 10.142296 3.499807 38 H 3.770641 1.950288 4.081804 9.653533 1.941776 39 H 5.273538 3.574483 4.984773 11.504370 2.711062 40 H 7.560410 6.030729 5.727858 15.020424 4.719813 41 H 7.576276 5.313138 5.863331 13.978921 4.712511 42 H 6.363927 3.225817 2.147385 12.788538 4.007222 43 H 3.351265 7.356612 8.685029 7.736101 5.834635 44 H 7.100956 2.100451 2.148387 11.829708 4.965673 45 H 4.100863 8.318318 9.928655 5.628261 7.126466 46 H 2.444743 5.689915 7.832268 5.650219 4.780694 47 H 5.840291 9.688364 11.446298 3.484483 8.901484 48 H 4.840822 7.570374 9.703612 3.489456 7.181957 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480139 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422624 5.905069 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862196 5.814054 20 C 4.733287 4.804581 2.435015 4.684623 6.165403 21 C 4.900762 2.535537 3.615910 6.121886 5.427469 22 C 3.916007 4.576063 6.192785 4.752214 2.437116 23 C 5.060803 5.081194 2.790246 5.191193 6.517449 24 C 4.939407 5.530792 7.036632 5.330403 3.584172 25 C 5.646420 3.479898 4.221155 6.572851 6.157395 26 C 6.166608 6.682100 8.333415 6.593439 4.727560 27 C 5.211160 5.747876 7.034556 5.380250 4.114445 28 C 7.354621 7.797374 9.430519 7.667555 5.972631 29 C 6.571057 7.010585 8.300523 6.648689 5.498392 30 C 7.532646 7.944712 9.420311 7.695676 6.299093 31 C 8.911415 9.267245 10.721583 9.006371 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758332 1.088596 2.834567 4.233023 3.100828 35 H 2.162070 4.168413 3.552924 1.089488 2.739092 36 H 2.173475 4.245185 2.716279 1.091656 3.442573 37 H 2.164986 4.701468 4.021582 1.092157 2.716923 38 H 3.223483 2.416015 2.742485 3.769919 3.755747 39 H 3.750592 3.880418 2.126387 3.626155 4.949021 40 H 5.142540 5.073632 3.421957 5.642334 6.450192 41 H 5.617355 5.715876 3.420722 5.387356 7.026750 42 H 5.086883 2.874596 3.923993 6.397664 5.602758 43 H 4.950646 5.457024 7.195031 5.791830 3.496425 44 H 6.496964 4.463366 5.019269 7.290404 7.000796 45 H 6.353406 6.877770 8.607189 6.892687 4.856996 46 H 4.553381 5.128113 6.179799 4.627244 3.701629 47 H 8.295336 8.709891 10.418300 8.638855 6.870418 48 H 7.031990 7.427452 8.542414 6.982352 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729309 4.310804 6.798863 4.487951 4.987984 22 C 6.646706 7.297451 1.365057 7.992972 8.555847 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798466 1.474481 9.249584 9.165304 25 C 4.861955 4.345266 7.250920 5.529781 5.066683 26 C 9.112485 9.156484 2.509589 10.475904 10.518603 27 C 8.083724 7.567621 2.480818 9.389351 8.941242 28 C 10.302028 10.145722 3.778048 11.659431 11.522393 29 C 9.400976 8.732637 3.759061 10.690192 10.097031 30 C 10.435953 9.960617 4.269542 11.761414 11.335893 31 C 11.783963 11.180481 5.703927 13.095584 12.546958 32 H 2.732620 3.834485 4.309851 3.952147 4.793978 33 H 4.128557 4.489984 3.600773 5.458343 5.742156 34 H 2.888382 4.132012 4.740899 4.163709 5.122267 35 H 4.573336 3.848957 4.086574 5.597081 5.005704 36 H 3.398191 2.998780 5.344250 4.179512 3.846821 37 H 4.559791 4.625171 4.298080 5.519354 5.571656 38 H 4.022769 2.918532 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660747 4.801626 7.060730 4.346295 5.358944 43 H 7.565806 8.337006 2.207954 8.900169 9.581537 44 H 5.748222 4.895788 7.966434 6.310734 5.522878 45 H 9.241566 9.551489 2.739008 10.604808 10.885634 46 H 7.313442 6.601674 2.664370 8.576630 7.966104 47 H 11.237185 11.178214 4.653450 12.602207 12.552814 48 H 9.734360 8.808972 4.626268 10.970962 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868483 0.000000 23 C 5.043314 8.835297 0.000000 24 C 7.775662 2.538227 9.791868 0.000000 25 C 2.087990 7.680928 5.595094 7.925376 0.000000 26 C 8.844697 3.029945 11.092072 1.398755 9.069889 27 C 7.889227 3.766726 9.742779 1.398227 7.678702 28 C 9.864775 4.410949 12.192866 2.419302 9.875395 29 C 9.015236 4.948613 10.974843 2.418631 8.610400 30 C 9.945671 5.212613 12.144155 2.795255 9.669857 31 C 11.167812 6.623555 13.418105 4.229659 10.739270 32 H 4.940914 4.218814 4.815518 5.690457 6.035511 33 H 3.203846 3.832661 6.120534 4.605626 3.871772 34 H 2.648081 4.578730 5.108105 5.994942 4.136968 35 H 6.393208 4.854222 5.749665 4.886783 6.519108 36 H 6.153594 5.777893 4.341761 6.391554 6.577657 37 H 7.003251 4.628226 5.943322 5.360815 7.591878 38 H 3.702626 5.675475 5.133692 5.598719 3.171080 39 H 4.708116 7.286803 3.369637 7.427935 4.306944 40 H 4.986904 8.486818 2.159289 9.959132 6.266779 41 H 5.781243 9.433179 2.138943 9.846519 5.544532 42 H 1.080659 6.923235 5.139274 8.155109 3.146953 43 H 7.607677 1.079181 9.805852 2.942459 8.489465 44 H 3.132015 8.509058 6.182850 8.500622 1.080530 45 H 9.029470 2.734908 11.337362 2.159061 9.482325 46 H 7.255398 4.024908 8.833430 2.140989 6.933436 47 H 10.735289 5.073702 13.185214 3.402322 10.807160 48 H 9.313726 5.888650 11.124707 3.401640 8.674806 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511005 8.384840 33 H 5.709582 4.866111 6.793966 6.099946 6.965707 34 H 7.037269 6.422646 8.245258 7.725881 8.553192 35 H 6.208872 4.685969 7.148639 5.868600 7.006720 36 H 7.673284 6.362459 8.730097 7.598721 8.701646 37 H 6.500625 5.568176 7.600431 6.816555 7.742319 38 H 6.934378 5.214798 7.774880 6.282926 7.495168 39 H 8.815334 7.018251 9.696786 8.090655 9.378237 40 H 11.126210 10.208075 12.358851 11.536321 12.551055 41 H 11.224216 9.494973 12.156480 10.573951 11.864478 42 H 9.154314 8.433573 10.255832 9.616196 10.469753 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644647 8.103575 10.338576 8.912540 10.006133 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282745 3.277211 0.000000 34 H 9.915853 2.613039 1.778631 0.000000 35 H 8.253173 3.057151 4.231620 4.726587 0.000000 36 H 9.984720 2.502766 4.713978 4.540449 1.774279 37 H 9.057413 2.480725 4.851978 4.875154 1.772862 38 H 8.660195 4.038193 2.586021 3.467530 3.459952 39 H 10.528906 4.291892 4.529120 4.591822 3.529981 40 H 13.912166 4.480254 6.133128 4.639569 6.470639 41 H 13.013096 5.771304 6.598840 6.124997 5.566016 42 H 11.739053 4.899326 3.588773 2.548361 6.825082 43 H 6.630670 5.153878 4.677158 5.364086 5.908647 44 H 10.977116 6.968152 4.766740 5.188992 7.119653 45 H 4.581282 6.841827 5.931450 7.069517 6.667507 46 H 4.598915 5.560683 4.360187 5.905389 3.838088 47 H 2.670946 8.953420 7.691475 9.091739 8.164373 48 H 2.672875 8.037527 6.577152 8.241443 6.090509 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804890 0.000000 39 H 3.128708 4.680007 2.435970 0.000000 40 H 4.990799 6.172179 6.056493 4.945695 0.000000 41 H 4.505571 6.271617 4.790543 2.501493 4.290932 42 H 6.420807 7.176785 4.530117 5.371942 4.624086 43 H 6.813192 5.588191 6.670867 8.347798 9.325431 44 H 7.261055 8.340702 3.696198 4.694893 7.081784 45 H 7.979211 6.701715 7.471957 9.321992 11.165786 46 H 5.535903 4.965268 4.288100 5.996062 9.448516 47 H 9.713292 8.508967 8.810412 10.755613 13.263515 48 H 7.846782 7.236297 6.354726 8.060404 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240433 0.000000 43 H 10.477865 7.589874 0.000000 44 H 5.812864 4.161989 9.319738 0.000000 45 H 11.661209 9.215386 2.264164 10.139469 0.000000 46 H 8.474612 7.866776 4.773333 7.333029 4.286454 47 H 13.207982 11.078402 4.708019 11.277679 2.455119 48 H 10.516638 10.006915 6.327838 8.855413 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992982198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1621 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2451 942. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 -0.000001011 -0.000000643 2 9 0.000000102 -0.000000849 -0.000000262 3 9 -0.000000005 0.000000203 -0.000000078 4 8 -0.000000062 0.000000423 0.000000105 5 7 -0.000000094 -0.000000445 0.000000963 6 7 0.000000166 -0.000000082 -0.000000556 7 7 -0.000000164 -0.000000082 0.000001098 8 7 -0.000000245 -0.000000422 0.000001622 9 7 -0.000000202 0.000001002 0.000000083 10 6 0.000000006 0.000000030 0.000000013 11 6 0.000000040 -0.000000177 -0.000000445 12 6 -0.000000020 -0.000000473 0.000000443 13 6 0.000000012 0.000000019 0.000000015 14 6 0.000000088 0.000000303 -0.000000944 15 6 0.000000139 -0.000000254 -0.000000449 16 6 -0.000000054 -0.000000392 -0.000000091 17 6 -0.000000034 0.000000513 0.000000090 18 6 -0.000000021 -0.000000335 -0.000000534 19 6 0.000000188 -0.000000328 -0.000000074 20 6 -0.000000091 0.000000596 0.000000040 21 6 0.000000058 -0.000000585 0.000001158 22 6 0.000000127 -0.000000748 -0.000000577 23 6 -0.000000056 0.000000153 -0.000000020 24 6 -0.000000031 -0.000000018 -0.000000352 25 6 -0.000000241 0.000000151 0.000001801 26 6 0.000000100 -0.000000289 -0.000000354 27 6 -0.000000037 0.000000493 -0.000000241 28 6 0.000000116 -0.000000100 -0.000000100 29 6 -0.000000292 0.000000815 -0.000000199 30 6 -0.000000212 0.000000477 -0.000000105 31 6 0.000000271 0.000000949 -0.000000199 32 1 0.000000149 -0.000000447 -0.000000709 33 1 -0.000000023 -0.000000463 0.000000458 34 1 0.000000089 -0.000000825 0.000000250 35 1 0.000000026 0.000000646 -0.000000802 36 1 0.000000070 0.000000462 -0.000000916 37 1 0.000000119 0.000000220 -0.000001282 38 1 -0.000000142 0.000000479 0.000000555 39 1 -0.000000108 0.000000853 0.000000150 40 1 0.000000098 -0.000000665 -0.000000249 41 1 -0.000000140 0.000000964 0.000000095 42 1 0.000000051 -0.000001018 0.000001047 43 1 0.000000196 -0.000001105 -0.000000618 44 1 -0.000000249 0.000000291 0.000001884 45 1 0.000000172 -0.000000659 -0.000000627 46 1 -0.000000032 0.000000727 -0.000000090 47 1 0.000000109 -0.000000207 -0.000000402 48 1 -0.000000144 0.000001215 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000058 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.14D-11 DEPred=-4.12D-11 R= 2.76D-01 Trust test= 2.76D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.47359850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62258 0.37742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 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0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 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 0.000008 0.000004 NO Predicted change in Energy=-1.185881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759730 2.566667 2 9 0 -3.543443 -1.055015 1.754649 3 9 0 -7.013411 -1.082256 -1.381401 4 8 0 -0.862332 0.244475 -1.287216 5 7 0 -2.099022 2.037830 0.691478 6 7 0 1.536900 -1.035418 0.247049 7 7 0 -1.809554 2.731364 -0.433531 8 7 0 -3.459834 3.749825 0.707988 9 7 0 8.612171 1.017441 -1.643649 10 6 0 -1.548992 -0.227379 -0.153788 11 6 0 -0.892899 -1.582429 0.254265 12 6 0 -1.400884 0.801085 0.990613 13 6 0 -3.031321 -0.457731 -0.478491 14 6 0 -0.803449 -2.536946 -0.940215 15 6 0 0.470509 -1.411108 0.874466 16 6 0 -3.957856 -0.859285 0.478597 17 6 0 -3.517296 -0.278529 -1.772414 18 6 0 2.641096 -0.992000 1.073311 19 6 0 -5.295856 -1.076204 0.211076 20 6 0 -4.853221 -0.484083 -2.093818 21 6 0 -3.086804 2.660116 1.352028 22 6 0 2.395862 -1.350535 2.367411 23 6 0 -5.720543 -0.879303 -1.091543 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652979 3.745241 -0.378291 26 6 0 5.119438 -0.637657 1.247364 27 6 0 3.985953 -0.089356 -0.805798 28 6 0 6.322553 -0.229878 0.699569 29 6 0 5.185186 0.320054 -1.363215 30 6 0 6.361198 0.252945 -0.611900 31 6 0 7.606798 0.676026 -1.183740 32 1 0 -1.543583 -2.021503 1.015017 33 1 0 -0.341146 1.025301 1.121037 34 1 0 -1.805787 0.414223 1.924119 35 1 0 -0.140025 -2.123285 -1.698990 36 1 0 -1.788610 -2.697633 -1.382200 37 1 0 -0.408845 -3.503380 -0.619122 38 1 0 -1.035542 1.201910 -1.363744 39 1 0 -2.814129 0.022688 -2.538479 40 1 0 -5.978576 -1.386717 0.991358 41 1 0 -5.223753 -0.343248 -3.101748 42 1 0 -3.491564 2.291201 2.283636 43 1 0 3.081596 -1.391235 3.199724 44 1 0 -2.680974 4.504526 -1.146566 45 1 0 5.108601 -1.019403 2.261935 46 1 0 3.068354 -0.041284 -1.378720 47 1 0 7.236041 -0.286105 1.280159 48 1 0 5.216736 0.693707 -2.380213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415985 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629861 4.257931 6.293239 0.000000 5 N 5.098616 3.575245 6.179237 2.942916 0.000000 6 N 2.557510 5.299352 8.704129 3.122245 4.781455 7 N 5.972401 4.704377 6.520911 2.794749 1.352932 8 N 7.172558 4.918229 6.351571 4.797430 2.187009 9 N 9.349650 12.790718 15.768205 9.512661 11.010162 10 C 3.871289 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091068 6.355017 2.390539 3.840855 12 C 3.691019 2.935885 6.377607 2.405900 1.451351 13 C 5.018809 2.367685 4.130656 2.419017 2.909611 14 C 3.909406 4.118978 6.393308 2.803601 5.026878 15 C 1.748577 4.124723 7.823435 3.031550 4.304783 16 C 5.218950 1.355860 3.584093 3.730771 3.448747 17 C 6.256454 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222276 9.962091 4.401700 5.638652 19 C 6.514860 2.335384 2.342224 4.862635 4.488624 20 C 7.391052 4.105140 2.351971 4.136255 4.658705 21 C 5.970944 3.764681 6.074143 4.212981 1.341372 22 C 1.717605 5.978140 10.132126 5.149387 5.873139 23 C 7.476082 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597602 11.121872 5.186148 6.576427 25 C 7.105451 5.327740 6.582121 4.035830 2.089622 26 C 4.709789 8.687752 12.422323 6.556205 7.718382 27 C 4.970124 8.011254 11.059076 4.883551 6.617679 28 C 6.082374 9.956502 13.524235 7.469598 8.721554 29 C 6.287466 9.370211 12.278948 6.048467 7.760941 30 C 6.764311 10.267095 13.463100 7.255033 8.744137 31 C 8.194884 11.660125 14.726885 8.480749 9.978672 32 H 2.772962 2.341067 6.045165 3.301370 4.109913 33 H 3.318792 3.870902 7.431225 2.584764 2.073611 34 H 3.408550 2.281848 6.347066 3.351357 2.059488 35 H 4.370565 4.965086 6.959026 2.509497 5.183328 36 H 4.781771 3.951892 5.468819 3.085938 5.178910 37 H 3.809018 4.631953 7.075535 3.833851 5.939645 38 H 5.231708 4.594307 6.399425 0.975981 2.460425 39 H 6.470619 4.486010 4.493740 2.329026 3.873602 40 H 6.910525 2.573424 2.606447 5.833408 5.183473 41 H 8.348627 5.187932 2.590097 4.760246 5.460955 42 H 5.864584 3.388167 6.100501 4.883947 2.130337 43 H 2.453822 6.789141 11.090146 6.193767 6.699895 44 H 8.045477 6.330039 7.073704 4.634142 3.130760 45 H 4.441693 8.666976 12.657844 7.060163 7.985164 46 H 4.893054 7.386577 10.135365 3.942122 5.942240 47 H 6.784520 10.817284 14.517735 8.512142 9.637978 48 H 7.108814 9.843569 12.398716 6.192860 8.047501 6 7 8 9 10 6 N 0.000000 7 N 5.084348 0.000000 8 N 6.933857 2.250278 0.000000 9 N 7.605815 10.630816 12.598786 0.000000 10 C 3.215017 2.983338 4.495790 10.344974 0.000000 11 C 2.490622 4.463421 5.935314 10.035325 1.559848 12 C 3.543474 2.433346 3.607523 10.356032 1.545744 13 C 4.661413 3.415415 4.392595 11.794262 1.534859 14 C 3.023477 5.387398 7.021143 10.088725 2.551157 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502452 4.282515 4.641610 12.885325 2.569404 17 C 5.495090 3.710586 4.731103 12.199184 2.548880 18 C 1.379797 5.995189 7.735613 6.861010 4.432522 19 C 6.832973 5.202634 5.187337 14.186493 3.859096 20 C 6.827685 4.728590 5.264753 13.556327 3.840253 21 C 6.021345 2.196512 1.319623 12.187636 3.601385 22 C 2.309339 6.495590 7.940815 7.767780 4.814540 23 C 7.381510 5.363369 5.456917 14.468211 4.325069 24 C 2.456619 6.692318 8.566928 5.386746 5.534373 25 C 6.387553 1.319986 1.353158 11.659572 4.129273 26 C 3.740778 7.885851 9.651157 4.826644 6.826384 27 C 2.828671 6.456233 8.512967 4.829998 5.574925 28 C 4.874028 8.728347 10.560928 3.505542 7.917667 29 C 4.211917 7.456883 9.528357 3.508449 6.863786 30 C 5.066707 8.540232 10.508232 2.591494 7.937990 31 C 6.466828 9.667208 11.640327 1.157089 9.257723 32 H 3.324382 4.975819 6.088885 10.928999 2.141265 33 H 2.921897 2.735608 4.161713 9.370455 2.157146 34 H 4.010933 3.305702 3.916770 11.028448 2.189815 35 H 2.789731 5.287374 7.162967 9.298825 2.822640 36 H 4.059117 5.511299 6.980802 11.047460 2.769218 37 H 3.259910 6.392844 7.979896 10.142298 3.499807 38 H 3.770643 1.950287 4.081806 9.653534 1.941776 39 H 5.273539 3.574479 4.984780 11.504372 2.711062 40 H 7.560410 6.030725 5.727864 15.020424 4.719813 41 H 7.576277 5.313132 5.863339 13.978923 4.712511 42 H 6.363924 3.225817 2.147385 12.788527 4.007226 43 H 3.351265 7.356609 8.685019 7.736100 5.834633 44 H 7.100958 2.100451 2.148387 11.829707 4.965674 45 H 4.100862 8.318332 9.928663 5.628261 7.126469 46 H 2.444745 5.689899 7.832247 5.650220 4.780688 47 H 5.840290 9.688376 11.446303 3.484483 8.901486 48 H 4.840823 7.570361 9.703593 3.489457 7.181953 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391305 3.844198 4.480138 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862197 5.814054 20 C 4.733287 4.804581 2.435015 4.684624 6.165403 21 C 4.900764 2.535537 3.615916 6.121890 5.427468 22 C 3.916007 4.576059 6.192783 4.752215 2.437116 23 C 5.060803 5.081194 2.790246 5.191194 6.517449 24 C 4.939407 5.530790 7.036632 5.330403 3.584172 25 C 5.646421 3.479898 4.221156 6.572852 6.157395 26 C 6.166607 6.682103 8.333416 6.593436 4.727560 27 C 5.211161 5.747868 7.034555 5.380254 4.114446 28 C 7.354621 7.797376 9.430520 7.667553 5.972630 29 C 6.571058 7.010578 8.300522 6.648693 5.498392 30 C 7.532647 7.944710 9.420311 7.695677 6.299093 31 C 8.911416 9.267242 10.721584 9.006373 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579859 34 H 2.758332 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168412 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755748 39 H 3.750592 3.880418 2.126387 3.626155 4.949022 40 H 5.142540 5.073632 3.421957 5.642335 6.450191 41 H 5.617355 5.715876 3.420722 5.387357 7.026751 42 H 5.086886 2.874596 3.924003 6.397670 5.602756 43 H 4.950646 5.457019 7.195029 5.791832 3.496425 44 H 6.496965 4.463366 5.019269 7.290404 7.000796 45 H 6.353404 6.877777 8.607191 6.892680 4.856994 46 H 4.553383 5.128100 6.179796 4.627253 3.701630 47 H 8.295335 8.709896 10.418302 8.638851 6.870417 48 H 7.031992 7.427441 8.542411 6.982359 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729316 4.310811 6.798858 4.487959 4.987993 22 C 6.646704 7.297451 1.365057 7.992970 8.555846 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798467 1.474481 9.249583 9.165305 25 C 4.861956 4.345267 7.250919 5.529782 5.066683 26 C 9.112485 9.156485 2.509589 10.475905 10.518604 27 C 8.083722 7.567621 2.480818 9.389350 8.941242 28 C 10.302029 10.145724 3.778048 11.659431 11.522394 29 C 9.400974 8.732637 3.759061 10.690191 10.097031 30 C 10.435953 9.960618 4.269542 11.761413 11.335894 31 C 11.783962 11.180483 5.703928 13.095584 12.546959 32 H 2.732620 3.834485 4.309851 3.952147 4.793978 33 H 4.128557 4.489984 3.600771 5.458343 5.742156 34 H 2.888383 4.132012 4.740897 4.163709 5.122267 35 H 4.573337 3.848958 4.086574 5.597082 5.005706 36 H 3.398193 2.998781 5.344250 4.179513 3.846822 37 H 4.559792 4.625172 4.298081 5.519356 5.571657 38 H 4.022768 2.918530 4.926474 5.081353 4.236775 39 H 3.344956 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393704 1.083075 42 H 3.660759 4.801637 7.060723 4.346308 5.358956 43 H 7.565803 8.337005 2.207954 8.900167 9.581536 44 H 5.748221 4.895787 7.966434 6.310733 5.522876 45 H 9.241567 9.551490 2.739007 10.604809 10.885635 46 H 7.313438 6.601672 2.664370 8.576627 7.966103 47 H 11.237186 11.178216 4.653450 12.602208 12.552815 48 H 9.734357 8.808972 4.626269 10.970960 10.142645 21 22 23 24 25 21 C 0.000000 22 C 6.868475 0.000000 23 C 5.043323 8.835296 0.000000 24 C 7.775657 2.538227 9.791868 0.000000 25 C 2.087990 7.680924 5.595094 7.925375 0.000000 26 C 8.844698 3.029945 11.092073 1.398755 9.069896 27 C 7.889214 3.766725 9.742778 1.398227 7.678692 28 C 9.864774 4.410949 12.192867 2.419302 9.875400 29 C 9.015223 4.948613 10.974843 2.418631 8.610389 30 C 9.945664 5.212613 12.144155 2.795255 9.669854 31 C 11.167804 6.623555 13.418106 4.229659 10.739267 32 H 4.940918 4.218814 4.815518 5.690457 6.035512 33 H 3.203843 3.832657 6.120534 4.605624 3.871772 34 H 2.648080 4.578726 5.108105 5.994940 4.136968 35 H 6.393210 4.854223 5.749666 4.886783 6.519108 36 H 6.153599 5.777894 4.341762 6.391554 6.577658 37 H 7.003255 4.628229 5.943323 5.360816 7.591879 38 H 3.702628 5.675476 5.133690 5.598721 3.171080 39 H 4.708122 7.286803 3.369637 7.427936 4.306945 40 H 4.986911 8.486816 2.159289 9.959131 6.266779 41 H 5.781251 9.433178 2.138943 9.846519 5.544532 42 H 1.080659 6.923225 5.139287 8.155102 3.146953 43 H 7.607666 1.079181 9.805850 2.942458 8.489459 44 H 3.132015 8.509056 6.182848 8.500622 1.080530 45 H 9.029477 2.734909 11.337363 2.159060 9.482338 46 H 7.255379 4.024907 8.833429 2.140989 6.933418 47 H 10.735292 5.073703 13.185216 3.402322 10.807169 48 H 9.313708 5.888649 11.124707 3.401640 8.674789 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809175 6.133868 8.073756 7.511006 8.384840 33 H 5.709586 4.866101 6.793968 6.099937 6.965703 34 H 7.037272 6.422639 8.245260 7.725874 8.553189 35 H 6.208868 4.685974 7.148636 5.868604 7.006721 36 H 7.673281 6.362463 8.730095 7.598725 8.701646 37 H 6.500620 5.568183 7.600427 6.816561 7.742320 38 H 6.934383 5.214794 7.774885 6.282923 7.495169 39 H 8.815336 7.018251 9.696789 8.090656 9.378238 40 H 11.126210 10.208073 12.358851 11.536319 12.551054 41 H 11.224217 9.494974 12.156482 10.573952 11.864480 42 H 9.154312 8.433559 10.255828 9.616181 10.469744 43 H 2.921025 4.307778 4.254801 5.307920 5.290330 44 H 9.644655 8.103566 10.338583 8.912531 10.006132 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282742 3.277211 0.000000 34 H 9.915850 2.613040 1.778631 0.000000 35 H 8.253175 3.057151 4.231619 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540450 1.774279 37 H 9.057415 2.480725 4.851978 4.875154 1.772862 38 H 8.660196 4.038193 2.586022 3.467531 3.459951 39 H 10.528908 4.291892 4.529120 4.591822 3.529982 40 H 13.912166 4.480254 6.133128 4.639569 6.470640 41 H 13.013098 5.771303 6.598839 6.124997 5.566017 42 H 11.739043 4.899330 3.588770 2.548361 6.825086 43 H 6.630669 5.153878 4.677152 5.364080 5.908649 44 H 10.977115 6.968153 4.766741 5.188991 7.119654 45 H 4.581282 6.841824 5.931459 7.069523 6.667500 46 H 4.598916 5.560685 4.360170 5.905377 3.838098 47 H 2.670947 8.953419 7.691480 9.091743 8.164368 48 H 2.672875 8.037529 6.577139 8.241433 6.090517 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804889 0.000000 39 H 3.128708 4.680008 2.435968 0.000000 40 H 4.990801 6.172180 6.056491 4.945695 0.000000 41 H 4.505572 6.271618 4.790541 2.501493 4.290932 42 H 6.420815 7.176790 4.530119 5.371951 4.624099 43 H 6.813194 5.588195 6.670867 8.347797 9.325429 44 H 7.261055 8.340702 3.696198 4.694893 7.081782 45 H 7.979204 6.701705 7.471965 9.321994 11.165786 46 H 5.535911 4.965281 4.288090 5.996061 9.448514 47 H 9.713287 8.508961 8.810419 10.755615 13.263516 48 H 7.846789 7.236307 6.354719 8.060404 11.875633 41 42 43 44 45 41 H 0.000000 42 H 6.240445 0.000000 43 H 10.477864 7.589860 0.000000 44 H 5.812863 4.161989 9.319734 0.000000 45 H 11.661210 9.215389 2.264167 10.139484 0.000000 46 H 8.474612 7.866757 4.773331 7.333011 4.286454 47 H 13.207984 11.078401 4.708020 11.277691 2.455119 48 H 10.516639 10.006896 6.327836 8.855396 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993372260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2869 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000001082 -0.000000689 2 9 0.000000108 -0.000000858 -0.000000218 3 9 0.000000028 0.000000192 -0.000000055 4 8 -0.000000073 0.000000409 0.000000075 5 7 0.000000055 -0.000000447 0.000000778 6 7 0.000000180 0.000000027 -0.000000580 7 7 -0.000000131 0.000000185 0.000001124 8 7 -0.000000489 -0.000000384 0.000001500 9 7 0.000000054 0.000001064 -0.000000046 10 6 0.000000039 0.000000010 0.000000014 11 6 0.000000067 -0.000000191 -0.000000410 12 6 0.000000004 -0.000000516 0.000000485 13 6 0.000000091 0.000000090 -0.000000137 14 6 0.000000111 0.000000302 -0.000000927 15 6 -0.000000010 -0.000000265 -0.000000402 16 6 -0.000000029 -0.000000401 0.000000046 17 6 -0.000000167 0.000000501 -0.000000002 18 6 0.000000107 -0.000000305 -0.000000505 19 6 0.000000116 -0.000000353 -0.000000039 20 6 -0.000000033 0.000000591 0.000000122 21 6 -0.000000062 -0.000000580 0.000001326 22 6 0.000000155 -0.000000787 -0.000000609 23 6 -0.000000040 0.000000215 -0.000000256 24 6 0.000000013 0.000000009 -0.000000349 25 6 -0.000000020 -0.000000057 0.000001792 26 6 0.000000023 -0.000000260 -0.000000365 27 6 -0.000000016 0.000000431 -0.000000192 28 6 0.000000118 -0.000000042 -0.000000159 29 6 -0.000000159 0.000000786 -0.000000177 30 6 0.000000017 0.000000555 -0.000000246 31 6 -0.000000391 0.000000748 0.000000116 32 1 0.000000154 -0.000000428 -0.000000726 33 1 -0.000000025 -0.000000458 0.000000460 34 1 0.000000072 -0.000000842 0.000000279 35 1 0.000000016 0.000000635 -0.000000803 36 1 0.000000081 0.000000470 -0.000000906 37 1 0.000000103 0.000000249 -0.000001284 38 1 -0.000000149 0.000000495 0.000000575 39 1 -0.000000128 0.000000836 0.000000193 40 1 0.000000076 -0.000000679 -0.000000209 41 1 -0.000000125 0.000000948 0.000000148 42 1 0.000000007 -0.000001055 0.000001075 43 1 0.000000181 -0.000001137 -0.000000637 44 1 -0.000000252 0.000000280 0.000001916 45 1 0.000000177 -0.000000578 -0.000000654 46 1 0.000000005 0.000000688 -0.000000110 47 1 0.000000071 -0.000000163 -0.000000390 48 1 -0.000000154 0.000001152 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000050 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= 7.73D-12 DEPred=-1.19D-11 R=-6.52D-01 Trust test=-6.52D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.39112041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 -0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12449 -0.00000 0.00000 -0.00000 -0.00000 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 0.00000 0.00000 0.00000 0.00000 3.13124 D5 -2.79978 -0.00000 0.00000 0.00000 0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 0.00001 0.00001 -0.71853 D7 1.40387 -0.00000 0.00000 0.00001 0.00001 1.40387 D8 3.11045 -0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99010 -0.00000 0.00000 -0.00001 -0.00001 -0.99011 D11 1.09652 -0.00000 0.00000 -0.00001 -0.00001 1.09651 D12 -3.12424 -0.00000 0.00000 -0.00001 -0.00001 -3.12425 D13 2.11077 -0.00000 0.00000 -0.00003 -0.00003 2.11074 D14 -2.08580 -0.00000 0.00000 -0.00003 -0.00003 -2.08583 D15 -0.02338 -0.00000 0.00000 -0.00003 -0.00003 -0.02341 D16 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D17 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D18 -3.11067 0.00000 0.00000 0.00001 0.00001 -3.11065 D19 0.03581 0.00000 0.00000 0.00001 0.00001 0.03583 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12294 D22 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D23 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D24 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D25 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00703 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89723 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26637 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80295 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 -0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 -0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96058 D45 -0.94714 0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 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-2.15825 D66 0.95695 -0.00000 0.00000 0.00001 0.00001 0.95696 D67 -0.09073 0.00000 0.00000 0.00002 0.00002 -0.09072 D68 3.02449 -0.00000 0.00000 0.00001 0.00001 3.02450 D69 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13287 -0.00000 0.00000 -0.00001 -0.00001 -3.13287 D87 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02255 -0.00000 0.00000 -0.00004 -0.00004 -3.02259 D90 0.12000 -0.00000 0.00000 -0.00004 -0.00004 0.11996 D91 0.12575 -0.00000 0.00000 -0.00004 -0.00004 0.12571 D92 -3.01489 -0.00000 0.00000 -0.00004 -0.00004 -3.01493 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12727 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000019 0.000004 NO Predicted change in Energy=-1.549400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739662 -1.759753 2.566662 2 9 0 -3.543447 -1.055010 1.754649 3 9 0 -7.013406 -1.082254 -1.381409 4 8 0 -0.862330 0.244485 -1.287210 5 7 0 -2.099024 2.037833 0.691487 6 7 0 1.536900 -1.035409 0.247051 7 7 0 -1.809544 2.731376 -0.433512 8 7 0 -3.459860 3.749810 0.707982 9 7 0 8.612172 1.017430 -1.643660 10 6 0 -1.548991 -0.227373 -0.153783 11 6 0 -0.892899 -1.582423 0.254267 12 6 0 -1.400884 0.801088 0.990621 13 6 0 -3.031319 -0.457725 -0.478489 14 6 0 -0.803451 -2.536940 -0.940213 15 6 0 0.470511 -1.411106 0.874467 16 6 0 -3.957856 -0.859280 0.478597 17 6 0 -3.517292 -0.278522 -1.772413 18 6 0 2.641099 -0.992003 1.073309 19 6 0 -5.295856 -1.076201 0.211072 20 6 0 -4.853216 -0.484078 -2.093820 21 6 0 -3.086826 2.660102 1.352023 22 6 0 2.395869 -1.350556 2.367405 23 6 0 -5.720539 -0.879299 -1.091548 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652982 3.745243 -0.378280 26 6 0 5.119436 -0.637627 1.247372 27 6 0 3.985959 -0.089384 -0.805809 28 6 0 6.322551 -0.229851 0.699575 29 6 0 5.185191 0.320024 -1.363229 30 6 0 6.361199 0.252942 -0.611905 31 6 0 7.606799 0.676019 -1.183748 32 1 0 -1.543583 -2.021497 1.015020 33 1 0 -0.341147 1.025305 1.121046 34 1 0 -1.805787 0.414223 1.924125 35 1 0 -0.140026 -2.123281 -1.698988 36 1 0 -1.788613 -2.697625 -1.382197 37 1 0 -0.408849 -3.503375 -0.619120 38 1 0 -1.035536 1.201920 -1.363733 39 1 0 -2.814123 0.022695 -2.538476 40 1 0 -5.978578 -1.386714 0.991352 41 1 0 -5.223745 -0.343243 -3.101751 42 1 0 -3.491598 2.291175 2.283622 43 1 0 3.081606 -1.391273 3.199714 44 1 0 -2.680972 4.504532 -1.146551 45 1 0 5.108596 -1.019345 2.261954 46 1 0 3.068363 -0.041332 -1.378738 47 1 0 7.236035 -0.286055 1.280172 48 1 0 5.216744 0.693654 -2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726760 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098635 3.575241 6.179239 2.942916 0.000000 6 N 2.557510 5.299355 8.704126 3.122241 4.781452 7 N 5.972415 4.704380 6.520925 2.794753 1.352932 8 N 7.172584 4.918210 6.351542 4.797422 2.187009 9 N 9.349651 12.790722 15.768200 9.512659 11.010170 10 C 3.871297 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091071 6.355015 2.390540 3.840853 12 C 3.691036 2.935884 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419016 2.909609 14 C 3.909397 4.118978 6.393302 2.803604 5.026878 15 C 1.748576 4.124728 7.823435 3.031550 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611619 3.608557 2.749142 3.667123 18 C 2.536731 6.222282 9.962090 4.401700 5.638657 19 C 6.514869 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105141 2.351971 4.136254 4.658706 21 C 5.970970 3.764660 6.074117 4.212973 1.341372 22 C 1.717605 5.978151 10.132129 5.149391 5.873155 23 C 7.476089 3.587680 1.340416 4.990328 4.980386 24 C 3.983940 7.597607 11.121870 5.186148 6.576432 25 C 7.105470 5.327733 6.582119 4.035827 2.089622 26 C 4.709789 8.687755 12.422320 6.556200 7.718372 27 C 4.970125 8.011263 11.059075 4.883556 6.617701 28 C 6.082373 9.956505 13.524232 7.469594 8.721547 29 C 6.287467 9.370219 12.278945 6.048470 7.760961 30 C 6.764311 10.267099 13.463096 7.255032 8.744144 31 C 8.194884 11.660130 14.726880 8.480747 9.978680 32 H 2.772961 2.341069 6.045164 3.301370 4.109909 33 H 3.318811 3.870903 7.431226 2.584765 2.073611 34 H 3.408568 2.281848 6.347070 3.351358 2.059489 35 H 4.370558 4.965087 6.959019 2.509501 5.183330 36 H 4.781763 3.951890 5.468811 3.085941 5.178908 37 H 3.809002 4.631951 7.075527 3.833854 5.939643 38 H 5.231715 4.594307 6.399429 0.975981 2.460424 39 H 6.470622 4.486010 4.493739 2.329024 3.873604 40 H 6.910536 2.573424 2.606446 5.833408 5.183472 41 H 8.348630 5.187932 2.590097 4.760244 5.460958 42 H 5.864613 3.388134 6.100459 4.883936 2.130337 43 H 2.453820 6.789154 11.090151 6.193773 6.699918 44 H 8.045493 6.330034 7.073706 4.634139 3.130759 45 H 4.441693 8.666976 12.657843 7.060155 7.985142 46 H 4.893056 7.386588 10.135363 3.942133 5.942276 47 H 6.784520 10.817285 14.517731 8.512135 9.637964 48 H 7.108816 9.843578 12.398712 6.192866 8.047531 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933858 2.250279 0.000000 9 N 7.605814 10.630815 12.598812 0.000000 10 C 3.215014 2.983343 4.495780 10.344975 0.000000 11 C 2.490622 4.463423 5.935306 10.035324 1.559847 12 C 3.543472 2.433346 3.607524 10.356038 1.545745 13 C 4.661411 3.415424 4.392574 11.794261 1.534859 14 C 3.023480 5.387404 7.021131 10.088723 2.551157 15 C 1.293053 4.906080 6.489267 8.861456 2.556739 16 C 5.502452 4.282523 4.641586 12.885326 2.569405 17 C 5.495086 3.710600 4.731080 12.199179 2.548880 18 C 1.379797 5.995189 7.735628 6.861010 4.432524 19 C 6.832973 5.202643 5.187309 14.186492 3.859096 20 C 6.827681 4.728605 5.264726 13.556321 3.840253 21 C 6.021346 2.196512 1.319623 12.187659 3.601375 22 C 2.309339 6.495599 7.940842 7.767781 4.814546 23 C 7.381507 5.363382 5.456888 14.468207 4.325070 24 C 2.456619 6.692315 8.566944 5.386746 5.534373 25 C 6.387549 1.319986 1.353158 11.659582 4.129270 26 C 3.740780 7.885831 9.651159 4.826643 6.826380 27 C 2.828669 6.456249 8.513001 4.829998 5.574930 28 C 4.874029 8.728329 10.560934 3.505542 7.917664 29 C 4.211915 7.456897 9.528392 3.508449 6.863790 30 C 5.066706 8.540229 10.508253 2.591493 7.937990 31 C 6.466826 9.667206 11.640351 1.157089 9.257723 32 H 3.324383 4.975820 6.088873 10.928999 2.141264 33 H 2.921896 2.735602 4.161720 9.370463 2.157146 34 H 4.010931 3.305702 3.916772 11.028455 2.189816 35 H 2.789734 5.287383 7.162960 9.298822 2.822642 36 H 4.059119 5.511307 6.980783 11.047458 2.769218 37 H 3.259915 6.392849 7.979884 10.142296 3.499807 38 H 3.770636 1.950291 4.081799 9.653532 1.941776 39 H 5.273533 3.574494 4.984762 11.504365 2.711061 40 H 7.560411 6.030734 5.727837 15.020425 4.719814 41 H 7.576272 5.313149 5.863313 13.978915 4.712511 42 H 6.363928 3.225817 2.147385 12.788558 4.007212 43 H 3.351265 7.356624 8.685058 7.736103 5.834641 44 H 7.100952 2.100451 2.148387 11.829713 4.965672 45 H 4.100866 8.318300 9.928651 5.628260 7.126463 46 H 2.444740 5.689933 7.832295 5.650219 4.780699 47 H 5.840292 9.688350 11.446300 3.484483 8.901481 48 H 4.840820 7.570387 9.703640 3.489457 7.181960 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844196 4.480141 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422628 5.905070 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900756 2.535537 3.615895 6.121878 5.427471 22 C 3.916006 4.576073 6.192789 4.752209 2.437116 23 C 5.060802 5.081195 2.790246 5.191189 6.517449 24 C 4.939408 5.530793 7.036632 5.330404 3.584172 25 C 5.646418 3.479898 4.221151 6.572850 6.157396 26 C 6.166609 6.682095 8.333413 6.593444 4.727561 27 C 5.211159 5.747884 7.034557 5.380245 4.114445 28 C 7.354622 7.797371 9.430517 7.667559 5.972632 29 C 6.571056 7.010593 8.300523 6.648685 5.498391 30 C 7.532646 7.944715 9.420310 7.695676 6.299093 31 C 8.911415 9.267248 10.721582 9.006371 7.714853 32 H 1.093124 2.826295 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141510 2.579863 34 H 2.758330 1.088596 2.834568 4.233022 3.100829 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223483 2.416014 2.742485 3.769922 3.755746 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073633 3.421957 5.642331 6.450194 41 H 5.617353 5.715878 3.420722 5.387351 7.026749 42 H 5.086873 2.874595 3.923973 6.397651 5.602759 43 H 4.950645 5.457038 7.195036 5.791823 3.496425 44 H 6.496963 4.463365 5.019267 7.290404 7.000796 45 H 6.353409 6.877761 8.607187 6.892696 4.856998 46 H 4.553379 5.128128 6.179802 4.627235 3.701628 47 H 8.295337 8.709885 10.418298 8.638861 6.870419 48 H 7.031988 7.427463 8.542415 6.982345 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821508 0.000000 19 C 1.381618 2.780970 7.984096 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729291 4.310790 6.798873 4.487932 4.987969 22 C 6.646711 7.297453 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798464 1.474481 9.249584 9.165302 25 C 4.861950 4.345265 7.250924 5.529777 5.066681 26 C 9.112485 9.156480 2.509589 10.475904 10.518600 27 C 8.083727 7.567620 2.480818 9.389352 8.941240 28 C 10.302028 10.145719 3.778048 11.659431 11.522390 29 C 9.400978 8.732634 3.759061 10.690192 10.097027 30 C 10.435954 9.960614 4.269542 11.761413 11.335889 31 C 11.783963 11.180478 5.703927 13.095583 12.546953 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600778 5.458344 5.742157 34 H 2.888384 4.132014 4.740902 4.163711 5.122270 35 H 4.573336 3.848954 4.086573 5.597078 5.005700 36 H 3.398188 2.998776 5.344249 4.179507 3.846816 37 H 4.559788 4.625168 4.298079 5.519350 5.571651 38 H 4.022770 2.918534 4.926471 5.081355 4.236779 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660720 4.801606 7.060742 4.346265 5.358920 43 H 7.565813 8.337009 2.207954 8.900175 9.581540 44 H 5.748219 4.895788 7.966437 6.310732 5.522879 45 H 9.241566 9.551486 2.739008 10.604809 10.885632 46 H 7.313446 6.601673 2.664369 8.576631 7.966102 47 H 11.237185 11.178210 4.653450 12.602206 12.552810 48 H 9.734362 8.808970 4.626268 10.970962 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868503 0.000000 23 C 5.043297 8.835300 0.000000 24 C 7.775673 2.538228 9.791867 0.000000 25 C 2.087989 7.680941 5.595091 7.925379 0.000000 26 C 8.844700 3.029944 11.092070 1.398755 9.069883 27 C 7.889246 3.766727 9.742778 1.398227 7.678716 28 C 9.864781 4.410949 12.192864 2.419302 9.875391 29 C 9.015255 4.948615 10.974841 2.418631 8.610413 30 C 9.945683 5.212613 12.144152 2.795255 9.669861 31 C 11.167826 6.623555 13.418102 4.229659 10.739275 32 H 4.940905 4.218814 4.815518 5.690457 6.035507 33 H 3.203851 3.832674 6.120535 4.605629 3.871772 34 H 2.648081 4.578740 5.108108 5.994943 4.136968 35 H 6.393203 4.854217 5.749661 4.886783 6.519109 36 H 6.153581 5.777888 4.341755 6.391554 6.577654 37 H 7.003243 4.628217 5.943317 5.360817 7.591877 38 H 3.702622 5.675480 5.133694 5.598717 3.171078 39 H 4.708106 7.286804 3.369636 7.427932 4.306945 40 H 4.986886 8.486824 2.159289 9.959134 6.266774 41 H 5.781229 9.433179 2.138943 9.846515 5.544532 42 H 1.080659 6.923257 5.139246 8.155123 3.146952 43 H 7.607704 1.079181 9.805857 2.942459 8.489484 44 H 3.132014 8.509070 6.182849 8.500623 1.080530 45 H 9.029466 2.734906 11.337362 2.159061 9.482312 46 H 7.255422 4.024910 8.833429 2.140989 6.933459 47 H 10.735291 5.073702 13.185213 3.402323 10.807150 48 H 9.313750 5.888652 11.124705 3.401640 8.674826 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133866 8.073758 7.511004 8.384840 33 H 5.709578 4.866123 6.793963 6.099956 6.965710 34 H 7.037265 6.422654 8.245256 7.725888 8.553194 35 H 6.208877 4.685964 7.148642 5.868595 7.006719 36 H 7.673289 6.362454 8.730101 7.598717 8.701645 37 H 6.500634 5.568170 7.600438 6.816550 7.742320 38 H 6.934371 5.214802 7.774874 6.282929 7.495166 39 H 8.815330 7.018248 9.696782 8.090651 9.378232 40 H 11.126212 10.208077 12.358853 11.536323 12.551056 41 H 11.224212 9.494969 12.156475 10.573946 11.864472 42 H 9.154322 8.433593 10.255842 9.616217 10.469770 43 H 2.921023 4.307783 4.254800 5.307925 5.290333 44 H 9.644638 8.103588 10.338569 8.912552 10.006135 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282749 3.277209 0.000000 34 H 9.915856 2.613036 1.778631 0.000000 35 H 8.253173 3.057151 4.231623 4.726588 0.000000 36 H 9.984719 2.502766 4.713978 4.540447 1.774279 37 H 9.057414 2.480724 4.851979 4.875151 1.772862 38 H 8.660192 4.038192 2.586019 3.467530 3.459956 39 H 10.528900 4.291891 4.529121 4.591824 3.529978 40 H 13.912167 4.480255 6.133130 4.639571 6.470637 41 H 13.013089 5.771303 6.598841 6.125000 5.566011 42 H 11.739071 4.899311 3.588781 2.548361 6.825074 43 H 6.630672 5.153877 4.677174 5.364099 5.908641 44 H 10.977119 6.968149 4.766738 5.188991 7.119655 45 H 4.581281 6.841830 5.931439 7.069508 6.667516 46 H 4.598915 5.560681 4.360206 5.905402 3.838077 47 H 2.670947 8.953422 7.691468 9.091734 8.164379 48 H 2.672875 8.037526 6.577166 8.241453 6.090501 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971640 4.804892 0.000000 39 H 3.128706 4.680005 2.435973 0.000000 40 H 4.990794 6.172175 6.056493 4.945695 0.000000 41 H 4.505565 6.271612 4.790546 2.501493 4.290932 42 H 6.420787 7.176772 4.530111 5.371927 4.624056 43 H 6.813185 5.588179 6.670875 8.347800 9.325439 44 H 7.261054 8.340701 3.696197 4.694895 7.081780 45 H 7.979219 6.701730 7.471947 9.321988 11.165788 46 H 5.535894 4.965255 4.288111 5.996060 9.448519 47 H 9.713298 8.508978 8.810404 10.755607 13.263516 48 H 7.846775 7.236288 6.354732 8.060400 11.875637 41 42 43 44 45 41 H 0.000000 42 H 6.240411 0.000000 43 H 10.477867 7.589905 0.000000 44 H 5.812867 4.161989 9.319756 0.000000 45 H 11.661206 9.215387 2.264159 10.139453 0.000000 46 H 8.474608 7.866801 4.773336 7.333052 4.286455 47 H 13.207977 11.078409 4.708018 11.277666 2.455118 48 H 10.516632 10.006940 6.327841 8.855433 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991663177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2295 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3053 1939. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000000850 -0.000000737 2 9 0.000000130 -0.000000829 -0.000000228 3 9 -0.000000123 0.000000212 -0.000000116 4 8 -0.000000057 0.000000464 0.000000186 5 7 -0.000000357 -0.000000321 0.000001135 6 7 -0.000000072 -0.000000112 -0.000000275 7 7 -0.000000016 -0.000000002 0.000001302 8 7 0.000000373 -0.000000460 0.000001892 9 7 -0.000000321 0.000001001 0.000000147 10 6 -0.000000049 -0.000000081 0.000000155 11 6 0.000000101 -0.000000022 -0.000000613 12 6 0.000000062 -0.000000442 0.000000273 13 6 -0.000000135 -0.000000030 0.000000091 14 6 0.000000029 0.000000303 -0.000000951 15 6 0.000000263 -0.000000380 -0.000000585 16 6 0.000000137 -0.000000344 -0.000000277 17 6 0.000000062 0.000000554 0.000000195 18 6 0.000000015 -0.000000288 -0.000000458 19 6 -0.000000053 -0.000000306 -0.000000304 20 6 -0.000000192 0.000000565 -0.000000010 21 6 -0.000000018 -0.000000771 0.000000926 22 6 0.000000167 -0.000000849 -0.000000543 23 6 0.000000147 0.000000093 0.000000296 24 6 0.000000007 -0.000000061 -0.000000376 25 6 -0.000000639 0.000000027 0.000001413 26 6 0.000000304 -0.000000207 -0.000000536 27 6 0.000000006 0.000000618 -0.000000296 28 6 -0.000000040 0.000000127 -0.000000690 29 6 0.000000181 0.000000736 0.000000159 30 6 -0.000000096 0.000000505 -0.000000065 31 6 0.000000009 0.000000797 -0.000000101 32 1 0.000000152 -0.000000521 -0.000000628 33 1 0.000000003 -0.000000444 0.000000458 34 1 0.000000027 -0.000000835 0.000000258 35 1 0.000000025 0.000000669 -0.000000761 36 1 0.000000035 0.000000428 -0.000000956 37 1 0.000000156 0.000000169 -0.000001320 38 1 -0.000000066 0.000000508 0.000000508 39 1 -0.000000079 0.000000865 0.000000137 40 1 0.000000171 -0.000000649 -0.000000263 41 1 -0.000000134 0.000000967 0.000000093 42 1 -0.000000026 -0.000000998 0.000001059 43 1 0.000000258 -0.000001069 -0.000000613 44 1 -0.000000276 0.000000364 0.000001888 45 1 0.000000110 -0.000000748 -0.000000461 46 1 -0.000000137 0.000000671 -0.000000126 47 1 0.000000016 -0.000000190 -0.000000403 48 1 -0.000000164 0.000001167 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000536 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 0.000000072 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.96D-11 DEPred=-1.55D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.34543445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 -0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94769 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00115 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 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-0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.073856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739651 -1.759722 2.566669 2 9 0 -3.543442 -1.055016 1.754649 3 9 0 -7.013413 -1.082256 -1.381397 4 8 0 -0.862332 0.244471 -1.287219 5 7 0 -2.099021 2.037829 0.691473 6 7 0 1.536900 -1.035422 0.247049 7 7 0 -1.809557 2.731359 -0.433539 8 7 0 -3.459823 3.749832 0.707989 9 7 0 8.612169 1.017448 -1.643645 10 6 0 -1.548993 -0.227382 -0.153789 11 6 0 -0.892899 -1.582431 0.254264 12 6 0 -1.400883 0.801083 0.990609 13 6 0 -3.031321 -0.457734 -0.478492 14 6 0 -0.803448 -2.536948 -0.940216 15 6 0 0.470509 -1.411109 0.874466 16 6 0 -3.957856 -0.859286 0.478598 17 6 0 -3.517298 -0.278532 -1.772414 18 6 0 2.641095 -0.992000 1.073312 19 6 0 -5.295857 -1.076205 0.211078 20 6 0 -4.853224 -0.484086 -2.093817 21 6 0 -3.086795 2.660122 1.352029 22 6 0 2.395859 -1.350528 2.367413 23 6 0 -5.720544 -0.879304 -1.091541 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652977 3.745240 -0.378296 26 6 0 5.119439 -0.637670 1.247361 27 6 0 3.985951 -0.089343 -0.805793 28 6 0 6.322554 -0.229889 0.699566 29 6 0 5.185183 0.320067 -1.363209 30 6 0 6.361197 0.252947 -0.611897 31 6 0 7.606797 0.676030 -1.183736 32 1 0 -1.543583 -2.021506 1.015017 33 1 0 -0.341146 1.025300 1.121033 34 1 0 -1.805787 0.414223 1.924116 35 1 0 -0.140024 -2.123288 -1.698990 36 1 0 -1.788610 -2.697636 -1.382201 37 1 0 -0.408845 -3.503383 -0.619122 38 1 0 -1.035543 1.201905 -1.363749 39 1 0 -2.814131 0.022684 -2.538480 40 1 0 -5.978576 -1.386717 0.991361 41 1 0 -5.223756 -0.343251 -3.101746 42 1 0 -3.491550 2.291211 2.283641 43 1 0 3.081592 -1.391222 3.199727 44 1 0 -2.680973 4.504523 -1.146573 45 1 0 5.108603 -1.019427 2.261928 46 1 0 3.068351 -0.041263 -1.378712 47 1 0 7.236043 -0.286125 1.280154 48 1 0 5.216732 0.693730 -2.380203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415980 0.000000 3 F 8.726752 4.677202 0.000000 4 O 4.629859 4.257931 6.293240 0.000000 5 N 5.098610 3.575246 6.179237 2.942916 0.000000 6 N 2.557510 5.299351 8.704130 3.122246 4.781455 7 N 5.972396 4.704376 6.520905 2.794748 1.352932 8 N 7.172549 4.918237 6.351583 4.797434 2.187009 9 N 9.349650 12.790715 15.768206 9.512660 11.010157 10 C 3.871286 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091068 6.355018 2.390539 3.840855 12 C 3.691013 2.935885 6.377607 2.405900 1.451351 13 C 5.018806 2.367685 4.130656 2.419017 2.909611 14 C 3.909409 4.118979 6.393311 2.803600 5.026879 15 C 1.748576 4.124721 7.823436 3.031550 4.304782 16 C 5.218946 1.355860 3.584093 3.730771 3.448748 17 C 6.256452 3.611618 3.608557 2.749144 3.667122 18 C 2.536731 6.222274 9.962091 4.401700 5.638649 19 C 6.514857 2.335384 2.342223 4.862635 4.488624 20 C 7.391051 4.105140 2.351971 4.136255 4.658704 21 C 5.970935 3.764688 6.074153 4.212984 1.341372 22 C 1.717605 5.978136 10.132125 5.149385 5.873133 23 C 7.476080 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597600 11.121872 5.186149 6.576425 25 C 7.105445 5.327742 6.582122 4.035831 2.089622 26 C 4.709790 8.687752 12.422324 6.556207 7.718386 27 C 4.970123 8.011251 11.059077 4.883549 6.617670 28 C 6.082374 9.956502 13.524236 7.469600 8.721557 29 C 6.287466 9.370208 12.278949 6.048465 7.760932 30 C 6.764311 10.267093 13.463101 7.255033 8.744134 31 C 8.194884 11.660123 14.726886 8.480749 9.978668 32 H 2.772962 2.341067 6.045165 3.301370 4.109914 33 H 3.318785 3.870902 7.431224 2.584764 2.073611 34 H 3.408544 2.281848 6.347065 3.351357 2.059488 35 H 4.370567 4.965086 6.959029 2.509495 5.183327 36 H 4.781774 3.951894 5.468823 3.085937 5.178910 37 H 3.809024 4.631953 7.075538 3.833850 5.939645 38 H 5.231705 4.594307 6.399424 0.975981 2.460425 39 H 6.470617 4.486010 4.493740 2.329026 3.873601 40 H 6.910522 2.573424 2.606447 5.833408 5.183473 41 H 8.348626 5.187932 2.590097 4.760246 5.460955 42 H 5.864575 3.388180 6.100517 4.883951 2.130337 43 H 2.453822 6.789136 11.090144 6.193765 6.699887 44 H 8.045471 6.330040 7.073703 4.634143 3.130760 45 H 4.441694 8.666977 12.657844 7.060166 7.985173 46 H 4.893054 7.386572 10.135365 3.942116 5.942224 47 H 6.784520 10.817284 14.517736 8.512145 9.637984 48 H 7.108814 9.843565 12.398717 6.192857 8.047487 6 7 8 9 10 6 N 0.000000 7 N 5.084350 0.000000 8 N 6.933856 2.250278 0.000000 9 N 7.605815 10.630814 12.598773 0.000000 10 C 3.215017 2.983337 4.495794 10.344973 0.000000 11 C 2.490622 4.463420 5.935318 10.035325 1.559848 12 C 3.543474 2.433346 3.607523 10.356028 1.545744 13 C 4.661414 3.415412 4.392603 11.794262 1.534859 14 C 3.023477 5.387396 7.021147 10.088726 2.551157 15 C 1.293053 4.906080 6.489263 8.861456 2.556738 16 C 5.502452 4.282512 4.641619 12.885323 2.569404 17 C 5.495092 3.710581 4.731112 12.199185 2.548880 18 C 1.379797 5.995189 7.735607 6.861010 4.432522 19 C 6.832974 5.202630 5.187348 14.186492 3.859096 20 C 6.827687 4.728585 5.264764 13.556329 3.840253 21 C 6.021344 2.196511 1.319623 12.187624 3.601389 22 C 2.309339 6.495587 7.940805 7.767779 4.814538 23 C 7.381511 5.363364 5.456929 14.468212 4.325069 24 C 2.456619 6.692319 8.566922 5.386745 5.534372 25 C 6.387554 1.319986 1.353158 11.659565 4.129274 26 C 3.740777 7.885858 9.651157 4.826643 6.826386 27 C 2.828672 6.456225 8.512951 4.829998 5.574922 28 C 4.874027 8.728353 10.560926 3.505541 7.917669 29 C 4.211918 7.456876 9.528341 3.508449 6.863784 30 C 5.066707 8.540231 10.508222 2.591493 7.937990 31 C 6.466828 9.667207 11.640316 1.157089 9.257723 32 H 3.324382 4.975819 6.088890 10.928999 2.141266 33 H 2.921897 2.735610 4.161710 9.370451 2.157146 34 H 4.010933 3.305702 3.916770 11.028445 2.189815 35 H 2.789730 5.287371 7.162970 9.298826 2.822640 36 H 4.059116 5.511296 6.980809 11.047461 2.769218 37 H 3.259909 6.392842 7.979901 10.142299 3.499807 38 H 3.770645 1.950286 4.081808 9.653534 1.941776 39 H 5.273541 3.574474 4.984788 11.504374 2.711062 40 H 7.560409 6.030721 5.727875 15.020423 4.719813 41 H 7.576279 5.313127 5.863350 13.978926 4.712511 42 H 6.363923 3.225817 2.147384 12.788513 4.007232 43 H 3.351265 7.356605 8.685005 7.736098 5.834631 44 H 7.100960 2.100452 2.148387 11.829701 4.965675 45 H 4.100860 8.318345 9.928669 5.628261 7.126472 46 H 2.444747 5.689883 7.832226 5.650219 4.780684 47 H 5.840289 9.688386 11.446304 3.484483 8.901488 48 H 4.840825 7.570348 9.703571 3.489456 7.181950 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524822 2.530060 0.000000 14 C 1.531629 3.902239 3.082165 0.000000 15 C 1.507609 2.899895 3.873272 2.486675 0.000000 16 C 3.157091 3.091454 1.391305 3.844199 4.480137 17 C 3.563011 3.644047 1.393744 3.627393 4.918466 18 C 3.675400 4.422621 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862199 5.814053 20 C 4.733288 4.804581 2.435015 4.684626 6.165404 21 C 4.900768 2.535537 3.615924 6.121895 5.427467 22 C 3.916007 4.576055 6.192782 4.752218 2.437116 23 C 5.060804 5.081193 2.790246 5.191196 6.517449 24 C 4.939407 5.530788 7.036632 5.330403 3.584172 25 C 5.646422 3.479899 4.221157 6.572853 6.157395 26 C 6.166606 6.682106 8.333417 6.593432 4.727559 27 C 5.211162 5.747860 7.034553 5.380259 4.114446 28 C 7.354620 7.797378 9.430521 7.667550 5.972630 29 C 6.571058 7.010571 8.300521 6.648697 5.498393 30 C 7.532647 7.944707 9.420311 7.695678 6.299093 31 C 8.911416 9.267239 10.721583 9.006373 7.714853 32 H 1.093124 2.826300 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579858 34 H 2.758332 1.088596 2.834566 4.233024 3.100826 35 H 2.162070 4.168411 3.552926 1.089488 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442573 37 H 2.164986 4.701468 4.021584 1.092158 2.716924 38 H 3.223483 2.416016 2.742483 3.769917 3.755748 39 H 3.750592 3.880418 2.126387 3.626156 4.949022 40 H 5.142541 5.073632 3.421956 5.642337 6.450190 41 H 5.617356 5.715875 3.420722 5.387359 7.026752 42 H 5.086892 2.874596 3.924014 6.397677 5.602755 43 H 4.950646 5.457013 7.195027 5.791836 3.496426 44 H 6.496966 4.463367 5.019270 7.290405 7.000796 45 H 6.353402 6.877784 8.607192 6.892673 4.856993 46 H 4.553385 5.128087 6.179793 4.627262 3.701631 47 H 8.295334 8.709900 10.418304 8.638846 6.870417 48 H 7.031993 7.427431 8.542410 6.982365 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627024 6.821510 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749504 1.389334 8.151901 2.420551 0.000000 21 C 3.729325 4.310820 6.798852 4.487969 4.988002 22 C 6.646701 7.297450 1.365057 7.992968 8.555846 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798468 1.474481 9.249583 9.165306 25 C 4.861958 4.345268 7.250917 5.529784 5.066685 26 C 9.112486 9.156487 2.509589 10.475905 10.518605 27 C 8.083720 7.567621 2.480818 9.389349 8.941243 28 C 10.302029 10.145726 3.778048 11.659432 11.522396 29 C 9.400973 8.732637 3.759061 10.690190 10.097033 30 C 10.435952 9.960619 4.269541 11.761413 11.335896 31 C 11.783961 11.180484 5.703927 13.095584 12.546961 32 H 2.732620 3.834486 4.309850 3.952147 4.793978 33 H 4.128556 4.489984 3.600768 5.458342 5.742155 34 H 2.888382 4.132011 4.740895 4.163708 5.122266 35 H 4.573338 3.848960 4.086574 5.597084 5.005709 36 H 3.398195 2.998782 5.344251 4.179516 3.846825 37 H 4.559793 4.625173 4.298082 5.519358 5.571659 38 H 4.022768 2.918529 4.926474 5.081352 4.236774 39 H 3.344956 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629092 1.082296 3.405801 41 H 3.832448 2.164096 8.927926 3.393703 1.083075 42 H 3.660773 4.801649 7.060716 4.346324 5.358971 43 H 7.565800 8.337003 2.207954 8.900164 9.581535 44 H 5.748222 4.895787 7.966433 6.310734 5.522876 45 H 9.241568 9.551492 2.739007 10.604810 10.885637 46 H 7.313435 6.601671 2.664370 8.576625 7.966103 47 H 11.237187 11.178219 4.653449 12.602209 12.552818 48 H 9.734355 8.808972 4.626269 10.970959 10.142647 21 22 23 24 25 21 C 0.000000 22 C 6.868465 0.000000 23 C 5.043333 8.835294 0.000000 24 C 7.775651 2.538227 9.791868 0.000000 25 C 2.087990 7.680919 5.595096 7.925372 0.000000 26 C 8.844697 3.029946 11.092073 1.398755 9.069901 27 C 7.889200 3.766724 9.742779 1.398227 7.678680 28 C 9.864772 4.410950 12.192868 2.419302 9.875403 29 C 9.015209 4.948612 10.974844 2.418631 8.610378 30 C 9.945655 5.212612 12.144156 2.795255 9.669850 31 C 11.167794 6.623554 13.418107 4.229659 10.739261 32 H 4.940923 4.218814 4.815518 5.690456 6.035514 33 H 3.203840 3.832652 6.120533 4.605622 3.871772 34 H 2.648080 4.578722 5.108104 5.994938 4.136967 35 H 6.393214 4.854224 5.749669 4.886783 6.519109 36 H 6.153606 5.777896 4.341765 6.391554 6.577659 37 H 7.003259 4.628233 5.943326 5.360816 7.591880 38 H 3.702631 5.675474 5.133689 5.598722 3.171082 39 H 4.708129 7.286803 3.369637 7.427938 4.306946 40 H 4.986921 8.486813 2.159289 9.959130 6.266781 41 H 5.781260 9.433178 2.138943 9.846521 5.544533 42 H 1.080659 6.923213 5.139303 8.155093 3.146953 43 H 7.607652 1.079182 9.805848 2.942458 8.489450 44 H 3.132015 8.509051 6.182848 8.500621 1.080530 45 H 9.029482 2.734910 11.337364 2.159060 9.482349 46 H 7.255359 4.024907 8.833428 2.140990 6.933399 47 H 10.735293 5.073703 13.185217 3.402322 10.807177 48 H 9.313690 5.888648 11.124707 3.401640 8.674772 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809174 6.133869 8.073755 7.511007 8.384840 33 H 5.709590 4.866092 6.793970 6.099928 6.965700 34 H 7.037274 6.422632 8.245261 7.725868 8.553186 35 H 6.208864 4.685979 7.148633 5.868609 7.006721 36 H 7.673278 6.362467 8.730092 7.598729 8.701647 37 H 6.500615 5.568190 7.600423 6.816567 7.742321 38 H 6.934388 5.214790 7.774889 6.282919 7.495170 39 H 8.815339 7.018252 9.696791 8.090657 9.378240 40 H 11.126210 10.208072 12.358851 11.536318 12.551053 41 H 11.224219 9.494976 12.156484 10.573955 11.864482 42 H 9.154308 8.433544 10.255822 9.616165 10.469732 43 H 2.921026 4.307777 4.254801 5.307918 5.290329 44 H 9.644662 8.103556 10.338588 8.912520 10.006129 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145849 3.866910 1.083838 3.400127 2.153093 48 H 3.865399 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282738 3.277212 0.000000 34 H 9.915847 2.613042 1.778631 0.000000 35 H 8.253175 3.057150 4.231617 4.726586 0.000000 36 H 9.984722 2.502767 4.713977 4.540450 1.774279 37 H 9.057416 2.480726 4.851977 4.875155 1.772862 38 H 8.660196 4.038194 2.586023 3.467531 3.459949 39 H 10.528909 4.291892 4.529120 4.591821 3.529984 40 H 13.912165 4.480254 6.133128 4.639567 6.470642 41 H 13.013101 5.771304 6.598839 6.124995 5.566020 42 H 11.739030 4.899338 3.588765 2.548361 6.825092 43 H 6.630668 5.153879 4.677145 5.364074 5.908652 44 H 10.977111 6.968155 4.766741 5.188991 7.119653 45 H 4.581282 6.841822 5.931468 7.069530 6.667493 46 H 4.598915 5.560686 4.360154 5.905366 3.838108 47 H 2.670946 8.953417 7.691485 9.091747 8.164363 48 H 2.672874 8.037530 6.577127 8.241423 6.090524 36 37 38 39 40 36 H 0.000000 37 H 1.770669 0.000000 38 H 3.971634 4.804888 0.000000 39 H 3.128709 4.680009 2.435966 0.000000 40 H 4.990804 6.172183 6.056490 4.945695 0.000000 41 H 4.505574 6.271620 4.790540 2.501493 4.290932 42 H 6.420826 7.176798 4.530122 5.371961 4.624115 43 H 6.813197 5.588201 6.670864 8.347796 9.325425 44 H 7.261056 8.340703 3.696199 4.694893 7.081783 45 H 7.979198 6.701695 7.471973 9.321997 11.165786 46 H 5.535918 4.965293 4.288080 5.996060 9.448511 47 H 9.713283 8.508954 8.810425 10.755618 13.263516 48 H 7.846795 7.236317 6.354712 8.060405 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240459 0.000000 43 H 10.477863 7.589844 0.000000 44 H 5.812862 4.161989 9.319726 0.000000 45 H 11.661211 9.215391 2.264171 10.139497 0.000000 46 H 8.474614 7.866738 4.773329 7.332993 4.286454 47 H 13.207986 11.078398 4.708021 11.277700 2.455120 48 H 10.516642 10.006876 6.327833 8.855379 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994139762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3170 2933. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000001161 -0.000000626 2 9 0.000000101 -0.000000867 -0.000000236 3 9 0.000000076 0.000000185 -0.000000034 4 8 -0.000000068 0.000000418 0.000000050 5 7 0.000000211 -0.000000495 0.000000652 6 7 0.000000232 0.000000075 -0.000000726 7 7 -0.000000199 0.000000196 0.000001018 8 7 -0.000000867 -0.000000368 0.000001315 9 7 0.000000212 0.000001087 -0.000000123 10 6 0.000000064 0.000000063 -0.000000125 11 6 0.000000010 -0.000000313 -0.000000375 12 6 -0.000000081 -0.000000491 0.000000582 13 6 0.000000131 0.000000112 -0.000000139 14 6 0.000000141 0.000000326 -0.000000876 15 6 -0.000000078 -0.000000202 -0.000000404 16 6 -0.000000056 -0.000000413 0.000000128 17 6 -0.000000235 0.000000469 -0.000000067 18 6 0.000000100 -0.000000340 -0.000000460 19 6 0.000000244 -0.000000371 0.000000106 20 6 0.000000071 0.000000620 0.000000134 21 6 -0.000000035 -0.000000531 0.000001553 22 6 0.000000155 -0.000000771 -0.000000594 23 6 -0.000000164 0.000000252 -0.000000477 24 6 0.000000072 0.000000051 -0.000000342 25 6 0.000000274 -0.000000008 0.000001919 26 6 -0.000000083 -0.000000326 -0.000000226 27 6 -0.000000074 0.000000370 -0.000000173 28 6 0.000000162 -0.000000137 0.000000097 29 6 -0.000000356 0.000000821 -0.000000340 30 6 0.000000115 0.000000593 -0.000000334 31 6 -0.000000480 0.000000758 0.000000163 32 1 0.000000140 -0.000000385 -0.000000764 33 1 -0.000000004 -0.000000464 0.000000453 34 1 0.000000096 -0.000000841 0.000000306 35 1 0.000000010 0.000000618 -0.000000815 36 1 0.000000105 0.000000486 -0.000000883 37 1 0.000000081 0.000000299 -0.000001277 38 1 -0.000000186 0.000000450 0.000000599 39 1 -0.000000164 0.000000825 0.000000212 40 1 0.000000020 -0.000000693 -0.000000187 41 1 -0.000000118 0.000000941 0.000000178 42 1 0.000000018 -0.000001092 0.000001093 43 1 0.000000125 -0.000001157 -0.000000682 44 1 -0.000000242 0.000000231 0.000001932 45 1 0.000000191 -0.000000510 -0.000000767 46 1 0.000000049 0.000000693 -0.000000087 47 1 0.000000105 -0.000000164 -0.000000371 48 1 -0.000000157 0.000001157 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000093 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 6.32D-11 DEPred=-3.07D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.03012595D-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: 0.45744 0.54256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94769 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 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D115 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 -0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.988912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759740 2.566665 2 9 0 -3.543444 -1.055011 1.754650 3 9 0 -7.013409 -1.082254 -1.381403 4 8 0 -0.862331 0.244478 -1.287215 5 7 0 -2.099022 2.037831 0.691480 6 7 0 1.536900 -1.035415 0.247050 7 7 0 -1.809550 2.731368 -0.433525 8 7 0 -3.459843 3.749819 0.707984 9 7 0 8.612170 1.017439 -1.643652 10 6 0 -1.548992 -0.227377 -0.153786 11 6 0 -0.892899 -1.582427 0.254266 12 6 0 -1.400883 0.801086 0.990615 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803450 -2.536944 -0.940214 15 6 0 0.470510 -1.411108 0.874467 16 6 0 -3.957856 -0.859282 0.478598 17 6 0 -3.517295 -0.278527 -1.772414 18 6 0 2.641097 -0.992002 1.073310 19 6 0 -5.295856 -1.076202 0.211075 20 6 0 -4.853220 -0.484082 -2.093818 21 6 0 -3.086812 2.660111 1.352025 22 6 0 2.395865 -1.350545 2.367409 23 6 0 -5.720542 -0.879301 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652980 3.745241 -0.378288 26 6 0 5.119438 -0.637648 1.247367 27 6 0 3.985955 -0.089363 -0.805801 28 6 0 6.322553 -0.229869 0.699571 29 6 0 5.185187 0.320046 -1.363219 30 6 0 6.361198 0.252945 -0.611901 31 6 0 7.606798 0.676025 -1.183742 32 1 0 -1.543583 -2.021501 1.015019 33 1 0 -0.341146 1.025303 1.121039 34 1 0 -1.805786 0.414223 1.924121 35 1 0 -0.140025 -2.123284 -1.698989 36 1 0 -1.788611 -2.697631 -1.382198 37 1 0 -0.408847 -3.503378 -0.619120 38 1 0 -1.035539 1.201913 -1.363741 39 1 0 -2.814127 0.022689 -2.538478 40 1 0 -5.978577 -1.386714 0.991357 41 1 0 -5.223750 -0.343247 -3.101749 42 1 0 -3.491576 2.291191 2.283630 43 1 0 3.081600 -1.391251 3.199720 44 1 0 -2.680973 4.504527 -1.146562 45 1 0 5.108600 -1.019386 2.261941 46 1 0 3.068357 -0.041298 -1.378725 47 1 0 7.236039 -0.286090 1.280163 48 1 0 5.216738 0.693692 -2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629865 4.257932 6.293239 0.000000 5 N 5.098624 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122243 4.781453 7 N 5.972407 4.704378 6.520916 2.794751 1.352932 8 N 7.172569 4.918221 6.351559 4.797427 2.187009 9 N 9.349650 12.790718 15.768203 9.512659 11.010163 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691027 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118979 6.393306 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031550 4.304784 16 C 5.218954 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222278 9.962091 4.401700 5.638654 19 C 6.514864 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105140 2.351971 4.136255 4.658705 21 C 5.970955 3.764672 6.074133 4.212978 1.341372 22 C 1.717605 5.978144 10.132127 5.149389 5.873146 23 C 7.476085 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597604 11.121871 5.186148 6.576428 25 C 7.105460 5.327736 6.582119 4.035829 2.089622 26 C 4.709789 8.687753 12.422322 6.556204 7.718379 27 C 4.970124 8.011257 11.059076 4.883552 6.617685 28 C 6.082374 9.956503 13.524234 7.469597 8.721552 29 C 6.287466 9.370213 12.278946 6.048467 7.760946 30 C 6.764311 10.267096 13.463098 7.255032 8.744138 31 C 8.194884 11.660126 14.726883 8.480748 9.978673 32 H 2.772961 2.341068 6.045165 3.301370 4.109911 33 H 3.318800 3.870902 7.431225 2.584764 2.073611 34 H 3.408558 2.281847 6.347068 3.351357 2.059488 35 H 4.370562 4.965087 6.959024 2.509498 5.183328 36 H 4.781768 3.951892 5.468816 3.085939 5.178909 37 H 3.809011 4.631953 7.075532 3.833853 5.939644 38 H 5.231711 4.594307 6.399427 0.975981 2.460425 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910529 2.573424 2.606446 5.833408 5.183472 41 H 8.348628 5.187932 2.590097 4.760245 5.460956 42 H 5.864597 3.388154 6.100484 4.883943 2.130337 43 H 2.453821 6.789146 11.090148 6.193770 6.699905 44 H 8.045484 6.330036 7.073704 4.634141 3.130760 45 H 4.441693 8.666976 12.657844 7.060160 7.985157 46 H 4.893055 7.386580 10.135364 3.942125 5.942250 47 H 6.784520 10.817285 14.517734 8.512140 9.637973 48 H 7.108815 9.843571 12.398714 6.192861 8.047509 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933857 2.250279 0.000000 9 N 7.605814 10.630814 12.598793 0.000000 10 C 3.215015 2.983340 4.495786 10.344974 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543472 2.433346 3.607523 10.356033 1.545744 13 C 4.661412 3.415419 4.392586 11.794261 1.534859 14 C 3.023479 5.387400 7.021138 10.088725 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282518 4.641600 12.885324 2.569405 17 C 5.495089 3.710591 4.731094 12.199181 2.548880 18 C 1.379797 5.995189 7.735619 6.861010 4.432523 19 C 6.832973 5.202637 5.187325 14.186492 3.859096 20 C 6.827684 4.728596 5.264742 13.556325 3.840253 21 C 6.021345 2.196512 1.319623 12.187642 3.601381 22 C 2.309339 6.495595 7.940826 7.767780 4.814543 23 C 7.381509 5.363374 5.456905 14.468209 4.325069 24 C 2.456619 6.692317 8.566934 5.386745 5.534372 25 C 6.387551 1.319986 1.353158 11.659573 4.129272 26 C 3.740779 7.885844 9.651159 4.826643 6.826383 27 C 2.828670 6.456236 8.512977 4.829998 5.574926 28 C 4.874028 8.728340 10.560931 3.505541 7.917666 29 C 4.211916 7.456886 9.528367 3.508449 6.863786 30 C 5.066707 8.540229 10.508238 2.591493 7.937990 31 C 6.466827 9.667205 11.640334 1.157089 9.257722 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921895 2.735605 4.161715 9.370456 2.157146 34 H 4.010931 3.305702 3.916771 11.028449 2.189815 35 H 2.789732 5.287377 7.162964 9.298824 2.822641 36 H 4.059118 5.511302 6.980794 11.047459 2.769218 37 H 3.259913 6.392846 7.979891 10.142298 3.499807 38 H 3.770640 1.950289 4.081803 9.653532 1.941776 39 H 5.273536 3.574485 4.984773 11.504369 2.711061 40 H 7.560410 6.030728 5.727853 15.020424 4.719813 41 H 7.576275 5.313139 5.863329 13.978920 4.712511 42 H 6.363925 3.225817 2.147385 12.788536 4.007221 43 H 3.351265 7.356616 8.685035 7.736100 5.834637 44 H 7.100955 2.100451 2.148387 11.829707 4.965673 45 H 4.100863 8.318322 9.928661 5.628261 7.126467 46 H 2.444744 5.689908 7.832261 5.650219 4.780691 47 H 5.840291 9.688367 11.446303 3.484483 8.901484 48 H 4.840822 7.570367 9.703606 3.489456 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918465 18 C 3.675400 4.422624 5.905069 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862196 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900761 2.535537 3.615908 6.121885 5.427469 22 C 3.916007 4.576065 6.192786 4.752213 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939407 5.530790 7.036632 5.330404 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157395 26 C 6.166608 6.682100 8.333415 6.593438 4.727560 27 C 5.211160 5.747872 7.034555 5.380252 4.114445 28 C 7.354621 7.797374 9.430519 7.667555 5.972631 29 C 6.571057 7.010582 8.300522 6.648691 5.498392 30 C 7.532646 7.944710 9.420310 7.695677 6.299093 31 C 8.911415 9.267243 10.721582 9.006372 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233023 3.100828 35 H 2.162070 4.168413 3.552925 1.089489 2.739092 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755747 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642334 6.450192 41 H 5.617354 5.715877 3.420722 5.387355 7.026750 42 H 5.086881 2.874595 3.923991 6.397662 5.602757 43 H 4.950646 5.457027 7.195032 5.791829 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353405 6.877773 8.607189 6.892685 4.856996 46 H 4.553382 5.128107 6.179797 4.627248 3.701630 47 H 8.295335 8.709892 10.418300 8.638854 6.870418 48 H 7.031991 7.427447 8.542412 6.982355 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729306 4.310803 6.798864 4.487948 4.987983 22 C 6.646707 7.297452 1.365057 7.992972 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798466 1.474481 9.249584 9.165304 25 C 4.861953 4.345266 7.250921 5.529779 5.066682 26 C 9.112485 9.156484 2.509589 10.475905 10.518602 27 C 8.083723 7.567620 2.480818 9.389350 8.941241 28 C 10.302028 10.145722 3.778048 11.659431 11.522393 29 C 9.400975 8.732635 3.759061 10.690191 10.097029 30 C 10.435953 9.960616 4.269542 11.761413 11.335892 31 C 11.783962 11.180480 5.703927 13.095583 12.546957 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600774 5.458343 5.742156 34 H 2.888383 4.132013 4.740898 4.163710 5.122269 35 H 4.573337 3.848957 4.086574 5.597081 5.005704 36 H 3.398192 2.998779 5.344250 4.179511 3.846820 37 H 4.559791 4.625170 4.298080 5.519354 5.571654 38 H 4.022769 2.918532 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660743 4.801625 7.060730 4.346291 5.358942 43 H 7.565807 8.337007 2.207954 8.900170 9.581538 44 H 5.748220 4.895787 7.966436 6.310732 5.522877 45 H 9.241567 9.551489 2.739008 10.604809 10.885634 46 H 7.313440 6.601672 2.664370 8.576628 7.966102 47 H 11.237186 11.178214 4.653450 12.602207 12.552813 48 H 9.734358 8.808970 4.626268 10.970960 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868486 0.000000 23 C 5.043312 8.835298 0.000000 24 C 7.775662 2.538227 9.791867 0.000000 25 C 2.087990 7.680932 5.595092 7.925376 0.000000 26 C 8.844699 3.029945 11.092072 1.398755 9.069892 27 C 7.889223 3.766726 9.742778 1.398227 7.678698 28 C 9.864777 4.410949 12.192866 2.419302 9.875397 29 C 9.015232 4.948613 10.974842 2.418631 8.610395 30 C 9.945670 5.212613 12.144154 2.795255 9.669856 31 C 11.167811 6.623555 13.418104 4.229659 10.739268 32 H 4.940913 4.218814 4.815518 5.690457 6.035510 33 H 3.203846 3.832665 6.120534 4.605625 3.871772 34 H 2.648081 4.578732 5.108106 5.994940 4.136968 35 H 6.393208 4.854220 5.749665 4.886783 6.519109 36 H 6.153592 5.777892 4.341760 6.391554 6.577656 37 H 7.003250 4.628224 5.943321 5.360817 7.591878 38 H 3.702626 5.675478 5.133692 5.598719 3.171080 39 H 4.708116 7.286803 3.369637 7.427935 4.306945 40 H 4.986901 8.486819 2.159289 9.959132 6.266776 41 H 5.781242 9.433179 2.138943 9.846518 5.544532 42 H 1.080659 6.923238 5.139271 8.155109 3.146953 43 H 7.607682 1.079181 9.805853 2.942459 8.489470 44 H 3.132015 8.509062 6.182848 8.500622 1.080530 45 H 9.029475 2.734908 11.337363 2.159061 9.482331 46 H 7.255391 4.024908 8.833428 2.140989 6.933429 47 H 10.735293 5.073702 13.185215 3.402322 10.807163 48 H 9.313720 5.888650 11.124705 3.401640 8.674799 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133867 8.073757 7.511006 8.384840 33 H 5.709583 4.866107 6.793966 6.099941 6.965704 34 H 7.037269 6.422642 8.245258 7.725877 8.553189 35 H 6.208871 4.685972 7.148638 5.868602 7.006721 36 H 7.673284 6.362461 8.730097 7.598723 8.701646 37 H 6.500625 5.568180 7.600431 6.816559 7.742321 38 H 6.934379 5.214795 7.774881 6.282923 7.495167 39 H 8.815334 7.018250 9.696786 8.090654 9.378236 40 H 11.126211 10.208074 12.358852 11.536320 12.551054 41 H 11.224215 9.494972 12.156480 10.573950 11.864477 42 H 9.154316 8.433569 10.255833 9.616192 10.469752 43 H 2.921024 4.307780 4.254801 5.307921 5.290331 44 H 9.644650 8.103572 10.338578 8.912536 10.006132 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282743 3.277211 0.000000 34 H 9.915850 2.613039 1.778631 0.000000 35 H 8.253174 3.057151 4.231620 4.726587 0.000000 36 H 9.984721 2.502766 4.713978 4.540449 1.774279 37 H 9.057416 2.480725 4.851978 4.875153 1.772862 38 H 8.660193 4.038193 2.586021 3.467530 3.459953 39 H 10.528904 4.291891 4.529120 4.591823 3.529981 40 H 13.912166 4.480255 6.133129 4.639569 6.470640 41 H 13.013094 5.771303 6.598840 6.124998 5.566015 42 H 11.739052 4.899323 3.588774 2.548361 6.825081 43 H 6.630670 5.153878 4.677162 5.364088 5.908646 44 H 10.977114 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841826 5.931453 7.069518 6.667505 46 H 4.598915 5.560684 4.360180 5.905384 3.838093 47 H 2.670946 8.953420 7.691476 9.091739 8.164371 48 H 2.672875 8.037528 6.577146 8.241437 6.090513 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804890 0.000000 39 H 3.128707 4.680006 2.435970 0.000000 40 H 4.990799 6.172179 6.056492 4.945695 0.000000 41 H 4.505569 6.271616 4.790543 2.501493 4.290932 42 H 6.420804 7.176783 4.530116 5.371942 4.624082 43 H 6.813190 5.588188 6.670870 8.347798 9.325433 44 H 7.261054 8.340702 3.696198 4.694894 7.081781 45 H 7.979209 6.701713 7.471959 9.321992 11.165787 46 H 5.535906 4.965274 4.288095 5.996060 9.448515 47 H 9.713291 8.508967 8.810414 10.755612 13.263516 48 H 7.846785 7.236303 6.354721 8.060402 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477865 7.589878 0.000000 44 H 5.812864 4.161989 9.319744 0.000000 45 H 11.661208 9.215390 2.264165 10.139475 0.000000 46 H 8.474610 7.866770 4.773333 7.333022 4.286455 47 H 13.207981 11.078405 4.708019 11.277683 2.455119 48 H 10.516636 10.006909 6.327838 8.855405 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993185590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3215 2899. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000000963 -0.000000669 2 9 0.000000118 -0.000000852 -0.000000225 3 9 -0.000000023 0.000000205 -0.000000074 4 8 -0.000000065 0.000000430 0.000000128 5 7 -0.000000084 -0.000000411 0.000000900 6 7 0.000000115 -0.000000109 -0.000000457 7 7 -0.000000188 0.000000010 0.000001103 8 7 -0.000000135 -0.000000350 0.000001686 9 7 -0.000000194 0.000001015 0.000000083 10 6 0.000000014 -0.000000023 0.000000053 11 6 0.000000075 -0.000000175 -0.000000497 12 6 -0.000000013 -0.000000480 0.000000400 13 6 0.000000015 0.000000040 -0.000000025 14 6 0.000000082 0.000000309 -0.000000915 15 6 0.000000101 -0.000000295 -0.000000510 16 6 0.000000041 -0.000000381 -0.000000074 17 6 -0.000000094 0.000000517 0.000000058 18 6 0.000000094 -0.000000293 -0.000000518 19 6 0.000000054 -0.000000335 -0.000000144 20 6 -0.000000079 0.000000587 0.000000074 21 6 -0.000000017 -0.000000636 0.000001215 22 6 0.000000162 -0.000000763 -0.000000602 23 6 0.000000021 0.000000168 -0.000000053 24 6 0.000000023 -0.000000025 -0.000000350 25 6 -0.000000223 0.000000003 0.000001663 26 6 0.000000016 -0.000000301 -0.000000422 27 6 -0.000000077 0.000000490 -0.000000145 28 6 0.000000044 -0.000000108 -0.000000116 29 6 -0.000000294 0.000000809 -0.000000171 30 6 -0.000000132 0.000000505 -0.000000125 31 6 0.000000260 0.000000929 -0.000000202 32 1 0.000000151 -0.000000455 -0.000000693 33 1 0.000000001 -0.000000450 0.000000460 34 1 0.000000060 -0.000000839 0.000000278 35 1 0.000000019 0.000000645 -0.000000788 36 1 0.000000065 0.000000453 -0.000000926 37 1 0.000000120 0.000000230 -0.000001302 38 1 -0.000000132 0.000000501 0.000000548 39 1 -0.000000114 0.000000848 0.000000169 40 1 0.000000106 -0.000000668 -0.000000229 41 1 -0.000000126 0.000000959 0.000000132 42 1 0.000000015 -0.000001025 0.000001088 43 1 0.000000204 -0.000001092 -0.000000625 44 1 -0.000000265 0.000000307 0.000001898 45 1 0.000000170 -0.000000670 -0.000000622 46 1 -0.000000038 0.000000722 -0.000000102 47 1 0.000000125 -0.000000203 -0.000000396 48 1 -0.000000135 0.000001222 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000058 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= -6.82D-11 DEPred=-2.99D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.64983552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52242 0.47758 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 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 0.00000 1.84434 R7 2.55667 -0.00000 -0.00000 0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 -0.00000 2.92103 R18 2.90046 0.00000 -0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R26 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 -0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 -0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87219 0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 -0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 -0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 0.00000 2.03034 A30 1.91993 0.00000 -0.00000 0.00000 -0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 0.00000 1.90016 A34 1.89729 0.00000 -0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 0.00000 1.89109 A36 1.98293 0.00000 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1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 0.00000 -0.00000 0.00000 -0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 0.00000 2.11093 A59 2.24837 -0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 -0.00000 0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 -0.00000 0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 0.00000 2.07496 A72 2.10714 0.00000 -0.00000 0.00000 -0.00000 2.10714 A73 2.07249 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3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 -0.00000 0.00000 0.00777 D27 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D28 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.89723 0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 -0.00000 0.00000 1.26637 D32 -2.96776 0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 -0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 -0.00000 0.00000 -0.80295 D35 1.24612 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 -0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92356 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 -0.00000 -0.00000 0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 -0.00000 0.00000 -0.00000 -0.90889 D41 -3.01060 0.00000 -0.00000 0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 -0.00000 0.00000 -0.00000 -3.05642 D43 1.14113 0.00000 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D98 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 0.00000 3.13857 D101 -3.13488 0.00000 0.00000 -0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 -0.00000 0.00000 0.01527 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D106 -0.00429 0.00000 -0.00000 0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D108 3.13823 0.00000 -0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 -0.00000 0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 -0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 -0.00000 0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 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=-1.605673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739655 -1.759734 2.566667 2 9 0 -3.543443 -1.055012 1.754650 3 9 0 -7.013411 -1.082255 -1.381399 4 8 0 -0.862331 0.244474 -1.287217 5 7 0 -2.099021 2.037831 0.691476 6 7 0 1.536900 -1.035418 0.247050 7 7 0 -1.809552 2.731364 -0.433533 8 7 0 -3.459834 3.749825 0.707984 9 7 0 8.612169 1.017445 -1.643648 10 6 0 -1.548992 -0.227379 -0.153788 11 6 0 -0.892899 -1.582429 0.254265 12 6 0 -1.400883 0.801085 0.990612 13 6 0 -3.031320 -0.457731 -0.478491 14 6 0 -0.803450 -2.536946 -0.940214 15 6 0 0.470509 -1.411109 0.874467 16 6 0 -3.957855 -0.859283 0.478598 17 6 0 -3.517296 -0.278530 -1.772414 18 6 0 2.641096 -0.992001 1.073311 19 6 0 -5.295856 -1.076203 0.211077 20 6 0 -4.853221 -0.484084 -2.093817 21 6 0 -3.086804 2.660116 1.352025 22 6 0 2.395863 -1.350539 2.367410 23 6 0 -5.720543 -0.879302 -1.091542 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652978 3.745240 -0.378294 26 6 0 5.119439 -0.637662 1.247363 27 6 0 3.985952 -0.089350 -0.805795 28 6 0 6.322554 -0.229881 0.699568 29 6 0 5.185184 0.320061 -1.363213 30 6 0 6.361197 0.252947 -0.611899 31 6 0 7.606797 0.676029 -1.183739 32 1 0 -1.543584 -2.021503 1.015018 33 1 0 -0.341145 1.025302 1.121035 34 1 0 -1.805786 0.414224 1.924118 35 1 0 -0.140025 -2.123287 -1.698989 36 1 0 -1.788611 -2.697634 -1.382198 37 1 0 -0.408847 -3.503381 -0.619120 38 1 0 -1.035541 1.201909 -1.363745 39 1 0 -2.814129 0.022686 -2.538479 40 1 0 -5.978576 -1.386714 0.991360 41 1 0 -5.223753 -0.343251 -3.101747 42 1 0 -3.491564 2.291201 2.283633 43 1 0 3.081597 -1.391240 3.199723 44 1 0 -2.680973 4.504524 -1.146570 45 1 0 5.108602 -1.019411 2.261932 46 1 0 3.068352 -0.041275 -1.378716 47 1 0 7.236042 -0.286112 1.280157 48 1 0 5.216733 0.693718 -2.380209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415986 0.000000 3 F 8.726754 4.677203 0.000000 4 O 4.629863 4.257931 6.293239 0.000000 5 N 5.098620 3.575244 6.179237 2.942916 0.000000 6 N 2.557510 5.299352 8.704129 3.122244 4.781453 7 N 5.972404 4.704377 6.520911 2.794749 1.352932 8 N 7.172562 4.918227 6.351569 4.797430 2.187009 9 N 9.349650 12.790716 15.768205 9.512660 11.010159 10 C 3.871291 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840855 12 C 3.691022 2.935884 6.377608 2.405900 1.451351 13 C 5.018810 2.367685 4.130656 2.419017 2.909610 14 C 3.909405 4.118979 6.393308 2.803601 5.026878 15 C 1.748576 4.124723 7.823435 3.031550 4.304783 16 C 5.218951 1.355860 3.584093 3.730771 3.448747 17 C 6.256454 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222276 9.962090 4.401700 5.638652 19 C 6.514861 2.335384 2.342224 4.862635 4.488624 20 C 7.391053 4.105140 2.351971 4.136255 4.658705 21 C 5.970948 3.764679 6.074142 4.212980 1.341372 22 C 1.717605 5.978141 10.132126 5.149388 5.873141 23 C 7.476083 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597601 11.121871 5.186148 6.576426 25 C 7.105455 5.327738 6.582120 4.035829 2.089622 26 C 4.709789 8.687753 12.422322 6.556206 7.718383 27 C 4.970123 8.011253 11.059076 4.883549 6.617675 28 C 6.082373 9.956502 13.524235 7.469599 8.721554 29 C 6.287466 9.370210 12.278947 6.048465 7.760936 30 C 6.764311 10.267094 13.463099 7.255032 8.744135 31 C 8.194884 11.660124 14.726884 8.480748 9.978670 32 H 2.772962 2.341068 6.045164 3.301370 4.109912 33 H 3.318796 3.870902 7.431225 2.584764 2.073611 34 H 3.408553 2.281848 6.347067 3.351357 2.059488 35 H 4.370564 4.965087 6.959026 2.509497 5.183328 36 H 4.781770 3.951893 5.468819 3.085938 5.178909 37 H 3.809015 4.631953 7.075534 3.833852 5.939644 38 H 5.231710 4.594306 6.399425 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329026 3.873603 40 H 6.910526 2.573424 2.606447 5.833408 5.183472 41 H 8.348627 5.187932 2.590097 4.760246 5.460956 42 H 5.864588 3.388164 6.100498 4.883946 2.130337 43 H 2.453821 6.789141 11.090146 6.193768 6.699898 44 H 8.045481 6.330037 7.073703 4.634141 3.130760 45 H 4.441693 8.666977 12.657844 7.060164 7.985167 46 H 4.893054 7.386575 10.135364 3.942119 5.942232 47 H 6.784520 10.817285 14.517735 8.512143 9.637980 48 H 7.108814 9.843567 12.398715 6.192857 8.047494 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933856 2.250278 0.000000 9 N 7.605815 10.630813 12.598784 0.000000 10 C 3.215016 2.983338 4.495789 10.344973 0.000000 11 C 2.490622 4.463421 5.935313 10.035325 1.559848 12 C 3.543472 2.433346 3.607523 10.356030 1.545744 13 C 4.661413 3.415415 4.392593 11.794261 1.534859 14 C 3.023478 5.387398 7.021142 10.088726 2.551157 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502452 4.282515 4.641608 12.885324 2.569404 17 C 5.495090 3.710587 4.731101 12.199183 2.548880 18 C 1.379797 5.995189 7.735614 6.861010 4.432522 19 C 6.832973 5.202634 5.187334 14.186492 3.859096 20 C 6.827685 4.728591 5.264751 13.556327 3.840253 21 C 6.021344 2.196512 1.319623 12.187633 3.601384 22 C 2.309339 6.495593 7.940818 7.767780 4.814541 23 C 7.381509 5.363369 5.456915 14.468211 4.325069 24 C 2.456619 6.692317 8.566928 5.386746 5.534372 25 C 6.387552 1.319986 1.353158 11.659569 4.129272 26 C 3.740778 7.885852 9.651160 4.826644 6.826384 27 C 2.828671 6.456228 8.512962 4.829998 5.574923 28 C 4.874027 8.728347 10.560930 3.505542 7.917667 29 C 4.211917 7.456878 9.528351 3.508449 6.863784 30 C 5.066707 8.540229 10.508230 2.591494 7.937989 31 C 6.466827 9.667205 11.640325 1.157089 9.257722 32 H 3.324383 4.975819 6.088884 10.928999 2.141265 33 H 2.921895 2.735607 4.161713 9.370452 2.157146 34 H 4.010931 3.305702 3.916770 11.028446 2.189815 35 H 2.789732 5.287375 7.162966 9.298826 2.822640 36 H 4.059118 5.511299 6.980800 11.047461 2.769218 37 H 3.259911 6.392844 7.979895 10.142300 3.499807 38 H 3.770642 1.950287 4.081805 9.653533 1.941776 39 H 5.273538 3.574480 4.984779 11.504372 2.711062 40 H 7.560409 6.030725 5.727861 15.020423 4.719813 41 H 7.576276 5.313133 5.863337 13.978923 4.712511 42 H 6.363923 3.225817 2.147385 12.788524 4.007225 43 H 3.351265 7.356613 8.685024 7.736100 5.834635 44 H 7.100957 2.100451 2.148387 11.829703 4.965673 45 H 4.100861 8.318336 9.928669 5.628261 7.126470 46 H 2.444746 5.689890 7.832239 5.650220 4.780685 47 H 5.840290 9.688378 11.446307 3.484483 8.901487 48 H 4.840824 7.570353 9.703585 3.489457 7.181950 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480138 17 C 3.563010 3.644048 1.393744 3.627391 4.918466 18 C 3.675400 4.422622 5.905069 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862197 5.814054 20 C 4.733287 4.804582 2.435015 4.684623 6.165403 21 C 4.900764 2.535537 3.615915 6.121889 5.427468 22 C 3.916007 4.576061 6.192784 4.752214 2.437116 23 C 5.060803 5.081194 2.790246 5.191194 6.517449 24 C 4.939407 5.530789 7.036631 5.330404 3.584172 25 C 5.646420 3.479898 4.221155 6.572851 6.157395 26 C 6.166607 6.682103 8.333416 6.593435 4.727559 27 C 5.211161 5.747864 7.034553 5.380257 4.114446 28 C 7.354621 7.797376 9.430520 7.667552 5.972630 29 C 6.571058 7.010574 8.300520 6.648695 5.498392 30 C 7.532647 7.944708 9.420310 7.695678 6.299093 31 C 8.911416 9.267240 10.721583 9.006374 7.714853 32 H 1.093124 2.826298 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579860 34 H 2.758332 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168413 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755748 39 H 3.750591 3.880419 2.126387 3.626155 4.949022 40 H 5.142540 5.073632 3.421957 5.642335 6.450191 41 H 5.617355 5.715876 3.420722 5.387356 7.026750 42 H 5.086885 2.874596 3.924001 6.397668 5.602756 43 H 4.950646 5.457022 7.195030 5.791831 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353403 6.877780 8.607191 6.892678 4.856994 46 H 4.553383 5.128094 6.179794 4.627257 3.701630 47 H 8.295334 8.709897 10.418302 8.638850 6.870417 48 H 7.031992 7.427436 8.542409 6.982362 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729314 4.310810 6.798859 4.487957 4.987991 22 C 6.646704 7.297451 1.365057 7.992970 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798466 1.474481 9.249583 9.165305 25 C 4.861955 4.345267 7.250919 5.529780 5.066683 26 C 9.112485 9.156485 2.509589 10.475905 10.518604 27 C 8.083721 7.567620 2.480818 9.389349 8.941241 28 C 10.302029 10.145724 3.778048 11.659431 11.522394 29 C 9.400973 8.732636 3.759061 10.690189 10.097030 30 C 10.435952 9.960618 4.269541 11.761413 11.335894 31 C 11.783961 11.180482 5.703928 13.095583 12.546959 32 H 2.732619 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600771 5.458343 5.742156 34 H 2.888383 4.132012 4.740896 4.163709 5.122268 35 H 4.573338 3.848958 4.086574 5.597082 5.005706 36 H 3.398193 2.998780 5.344250 4.179514 3.846822 37 H 4.559792 4.625171 4.298081 5.519355 5.571656 38 H 4.022768 2.918530 4.926474 5.081353 4.236775 39 H 3.344957 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660756 4.801635 7.060723 4.346305 5.358955 43 H 7.565804 8.337006 2.207954 8.900167 9.581537 44 H 5.748220 4.895787 7.966435 6.310732 5.522876 45 H 9.241568 9.551491 2.739007 10.604810 10.885635 46 H 7.313436 6.601671 2.664370 8.576626 7.966102 47 H 11.237186 11.178217 4.653450 12.602208 12.552816 48 H 9.734355 8.808970 4.626268 10.970958 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868478 0.000000 23 C 5.043321 8.835296 0.000000 24 C 7.775657 2.538227 9.791867 0.000000 25 C 2.087990 7.680927 5.595093 7.925374 0.000000 26 C 8.844700 3.029945 11.092073 1.398755 9.069898 27 C 7.889209 3.766725 9.742778 1.398227 7.678687 28 C 9.864776 4.410949 12.192867 2.419302 9.875401 29 C 9.015218 4.948612 10.974842 2.418631 8.610384 30 C 9.945662 5.212612 12.144155 2.795255 9.669852 31 C 11.167802 6.623555 13.418105 4.229659 10.739264 32 H 4.940917 4.218814 4.815517 5.690457 6.035511 33 H 3.203844 3.832660 6.120534 4.605623 3.871772 34 H 2.648080 4.578727 5.108106 5.994938 4.136968 35 H 6.393210 4.854222 5.749667 4.886784 6.519108 36 H 6.153598 5.777893 4.341762 6.391555 6.577657 37 H 7.003254 4.628227 5.943323 5.360817 7.591879 38 H 3.702628 5.675477 5.133690 5.598721 3.171080 39 H 4.708122 7.286804 3.369636 7.427936 4.306945 40 H 4.986909 8.486816 2.159289 9.959131 6.266778 41 H 5.781250 9.433178 2.138943 9.846519 5.544532 42 H 1.080659 6.923228 5.139285 8.155101 3.146953 43 H 7.607670 1.079181 9.805851 2.942458 8.489463 44 H 3.132015 8.509059 6.182847 8.500622 1.080530 45 H 9.029481 2.734909 11.337363 2.159060 9.482343 46 H 7.255371 4.024907 8.833427 2.140989 6.933409 47 H 10.735295 5.073703 13.185216 3.402322 10.807172 48 H 9.313701 5.888649 11.124705 3.401640 8.674780 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809175 6.133868 8.073756 7.511006 8.384840 33 H 5.709587 4.866096 6.793968 6.099932 6.965701 34 H 7.037272 6.422635 8.245259 7.725870 8.553187 35 H 6.208867 4.685977 7.148635 5.868607 7.006722 36 H 7.673280 6.362465 8.730094 7.598727 8.701647 37 H 6.500619 5.568187 7.600427 6.816565 7.742322 38 H 6.934384 5.214791 7.774886 6.282920 7.495168 39 H 8.815336 7.018251 9.696789 8.090655 9.378238 40 H 11.126210 10.208072 12.358851 11.536318 12.551053 41 H 11.224217 9.494973 12.156482 10.573952 11.864479 42 H 9.154314 8.433554 10.255829 9.616176 10.469742 43 H 2.921025 4.307778 4.254801 5.307920 5.290330 44 H 9.644658 8.103561 10.338584 8.912525 10.006130 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282739 3.277211 0.000000 34 H 9.915847 2.613040 1.778631 0.000000 35 H 8.253176 3.057151 4.231618 4.726587 0.000000 36 H 9.984723 2.502766 4.713977 4.540450 1.774279 37 H 9.057417 2.480725 4.851978 4.875154 1.772862 38 H 8.660194 4.038193 2.586022 3.467531 3.459951 39 H 10.528907 4.291891 4.529120 4.591822 3.529982 40 H 13.912165 4.480254 6.133128 4.639569 6.470641 41 H 13.013097 5.771303 6.598840 6.124997 5.566017 42 H 11.739041 4.899329 3.588771 2.548361 6.825086 43 H 6.630669 5.153878 4.677155 5.364082 5.908648 44 H 10.977112 6.968152 4.766741 5.188991 7.119653 45 H 4.581282 6.841824 5.931462 7.069525 6.667498 46 H 4.598915 5.560685 4.360163 5.905372 3.838103 47 H 2.670947 8.953418 7.691482 9.091743 8.164367 48 H 2.672875 8.037529 6.577133 8.241427 6.090521 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804889 0.000000 39 H 3.128707 4.680007 2.435968 0.000000 40 H 4.990801 6.172180 6.056491 4.945695 0.000000 41 H 4.505571 6.271617 4.790541 2.501493 4.290932 42 H 6.420813 7.176789 4.530119 5.371950 4.624096 43 H 6.813193 5.588193 6.670869 8.347798 9.325429 44 H 7.261054 8.340702 3.696198 4.694893 7.081781 45 H 7.979202 6.701702 7.471967 9.321994 11.165786 46 H 5.535914 4.965287 4.288085 5.996059 9.448512 47 H 9.713286 8.508959 8.810420 10.755616 13.263516 48 H 7.846792 7.236313 6.354714 8.060402 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240444 0.000000 43 H 10.477865 7.589864 0.000000 44 H 5.812862 4.161989 9.319738 0.000000 45 H 11.661210 9.215394 2.264168 10.139489 0.000000 46 H 8.474611 7.866750 4.773331 7.333003 4.286454 47 H 13.207984 11.078404 4.708020 11.277694 2.455119 48 H 10.516638 10.006889 6.327835 8.855387 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993792223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1277 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2256 2126. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000001064 -0.000000651 2 9 0.000000098 -0.000000850 -0.000000234 3 9 0.000000004 0.000000196 -0.000000067 4 8 -0.000000083 0.000000428 0.000000091 5 7 -0.000000016 -0.000000432 0.000000861 6 7 0.000000164 0.000000025 -0.000000557 7 7 -0.000000122 0.000000130 0.000001182 8 7 -0.000000393 -0.000000407 0.000001557 9 7 -0.000000033 0.000001043 -0.000000005 10 6 0.000000025 0.000000016 0.000000005 11 6 0.000000038 -0.000000177 -0.000000449 12 6 -0.000000002 -0.000000475 0.000000474 13 6 0.000000036 0.000000054 -0.000000079 14 6 0.000000097 0.000000300 -0.000000935 15 6 0.000000080 -0.000000262 -0.000000433 16 6 -0.000000026 -0.000000396 -0.000000028 17 6 -0.000000087 0.000000511 0.000000057 18 6 0.000000017 -0.000000330 -0.000000476 19 6 0.000000139 -0.000000340 -0.000000056 20 6 -0.000000058 0.000000592 0.000000080 21 6 -0.000000013 -0.000000629 0.000001239 22 6 0.000000136 -0.000000798 -0.000000605 23 6 -0.000000044 0.000000181 -0.000000132 24 6 0.000000012 0.000000002 -0.000000361 25 6 -0.000000102 -0.000000011 0.000001744 26 6 0.000000115 -0.000000248 -0.000000366 27 6 -0.000000005 0.000000469 -0.000000256 28 6 0.000000101 -0.000000015 -0.000000248 29 6 -0.000000099 0.000000777 -0.000000120 30 6 -0.000000029 0.000000536 -0.000000207 31 6 -0.000000289 0.000000772 0.000000067 32 1 0.000000155 -0.000000443 -0.000000705 33 1 -0.000000021 -0.000000461 0.000000459 34 1 0.000000074 -0.000000838 0.000000269 35 1 0.000000021 0.000000644 -0.000000800 36 1 0.000000072 0.000000464 -0.000000913 37 1 0.000000113 0.000000228 -0.000001285 38 1 -0.000000133 0.000000480 0.000000557 39 1 -0.000000113 0.000000845 0.000000175 40 1 0.000000091 -0.000000671 -0.000000229 41 1 -0.000000136 0.000000953 0.000000120 42 1 0.000000011 -0.000001037 0.000001051 43 1 0.000000186 -0.000001129 -0.000000641 44 1 -0.000000257 0.000000298 0.000001905 45 1 0.000000165 -0.000000604 -0.000000622 46 1 -0.000000021 0.000000685 -0.000000108 47 1 0.000000057 -0.000000167 -0.000000395 48 1 -0.000000158 0.000001152 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000036 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= 7.00D-11 DEPred=-1.61D-11 R=-4.36D+00 Trust test=-4.36D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.75898801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.509876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759752 2.566663 2 9 0 -3.543446 -1.055008 1.754651 3 9 0 -7.013407 -1.082254 -1.381405 4 8 0 -0.862330 0.244481 -1.287213 5 7 0 -2.099022 2.037833 0.691483 6 7 0 1.536900 -1.035411 0.247051 7 7 0 -1.809545 2.731373 -0.433519 8 7 0 -3.459853 3.749813 0.707979 9 7 0 8.612170 1.017438 -1.643656 10 6 0 -1.548991 -0.227375 -0.153784 11 6 0 -0.892899 -1.582425 0.254268 12 6 0 -1.400883 0.801088 0.990617 13 6 0 -3.031319 -0.457726 -0.478489 14 6 0 -0.803451 -2.536943 -0.940212 15 6 0 0.470511 -1.411108 0.874468 16 6 0 -3.957856 -0.859279 0.478598 17 6 0 -3.517293 -0.278526 -1.772413 18 6 0 2.641098 -0.992004 1.073310 19 6 0 -5.295856 -1.076199 0.211074 20 6 0 -4.853217 -0.484080 -2.093819 21 6 0 -3.086820 2.660106 1.352021 22 6 0 2.395868 -1.350555 2.367406 23 6 0 -5.720540 -0.879299 -1.091546 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652980 3.745242 -0.378286 26 6 0 5.119437 -0.637640 1.247369 27 6 0 3.985956 -0.089370 -0.805804 28 6 0 6.322552 -0.229862 0.699572 29 6 0 5.185188 0.320039 -1.363223 30 6 0 6.361198 0.252945 -0.611903 31 6 0 7.606798 0.676025 -1.183744 32 1 0 -1.543584 -2.021498 1.015021 33 1 0 -0.341146 1.025305 1.121042 34 1 0 -1.805785 0.414224 1.924123 35 1 0 -0.140026 -2.123284 -1.698987 36 1 0 -1.788613 -2.697628 -1.382196 37 1 0 -0.408850 -3.503377 -0.619117 38 1 0 -1.035537 1.201916 -1.363737 39 1 0 -2.814124 0.022691 -2.538477 40 1 0 -5.978578 -1.386711 0.991356 41 1 0 -5.223747 -0.343247 -3.101750 42 1 0 -3.491590 2.291182 2.283622 43 1 0 3.081605 -1.391269 3.199716 44 1 0 -2.680972 4.504529 -1.146559 45 1 0 5.108599 -1.019370 2.261945 46 1 0 3.068359 -0.041310 -1.378729 47 1 0 7.236038 -0.286076 1.280166 48 1 0 5.216739 0.693680 -2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415998 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629868 4.257932 6.293238 0.000000 5 N 5.098634 3.575241 6.179239 2.942916 0.000000 6 N 2.557510 5.299354 8.704127 3.122241 4.781451 7 N 5.972415 4.704379 6.520922 2.794753 1.352932 8 N 7.172582 4.918212 6.351547 4.797423 2.187009 9 N 9.349650 12.790720 15.768201 9.512658 11.010164 10 C 3.871297 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840854 12 C 3.691036 2.935884 6.377609 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909398 4.118979 6.393303 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031551 4.304785 16 C 5.218959 1.355860 3.584093 3.730771 3.448745 17 C 6.256458 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222281 9.962090 4.401701 5.638656 19 C 6.514868 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105140 2.351971 4.136254 4.658706 21 C 5.970968 3.764663 6.074122 4.212974 1.341372 22 C 1.717605 5.978149 10.132129 5.149391 5.873153 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597606 11.121870 5.186148 6.576429 25 C 7.105469 5.327733 6.582118 4.035827 2.089622 26 C 4.709789 8.687755 12.422321 6.556202 7.718376 27 C 4.970124 8.011259 11.059074 4.883553 6.617690 28 C 6.082373 9.956504 13.524232 7.469595 8.721549 29 C 6.287467 9.370215 12.278944 6.048467 7.760950 30 C 6.764311 10.267097 13.463096 7.255031 8.744139 31 C 8.194884 11.660127 14.726880 8.480747 9.978674 32 H 2.772961 2.341069 6.045164 3.301370 4.109909 33 H 3.318811 3.870903 7.431226 2.584765 2.073611 34 H 3.408567 2.281848 6.347070 3.351358 2.059489 35 H 4.370558 4.965087 6.959021 2.509500 5.183330 36 H 4.781764 3.951891 5.468813 3.085940 5.178908 37 H 3.809003 4.631952 7.075529 3.833854 5.939644 38 H 5.231716 4.594307 6.399428 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873604 40 H 6.910534 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760244 5.460958 42 H 5.864611 3.388139 6.100467 4.883938 2.130337 43 H 2.453821 6.789152 11.090150 6.193773 6.699916 44 H 8.045493 6.330034 7.073704 4.634140 3.130760 45 H 4.441693 8.666978 12.657843 7.060158 7.985151 46 H 4.893055 7.386583 10.135363 3.942127 5.942258 47 H 6.784520 10.817286 14.517732 8.512138 9.637969 48 H 7.108815 9.843574 12.398712 6.192862 8.047515 6 7 8 9 10 6 N 0.000000 7 N 5.084341 0.000000 8 N 6.933856 2.250279 0.000000 9 N 7.605814 10.630811 12.598802 0.000000 10 C 3.215014 2.983342 4.495782 10.344973 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559848 12 C 3.543470 2.433346 3.607524 10.356033 1.545745 13 C 4.661411 3.415422 4.392577 11.794260 1.534859 14 C 3.023480 5.387403 7.021133 10.088725 2.551157 15 C 1.293053 4.906081 6.489266 8.861456 2.556739 16 C 5.502452 4.282521 4.641590 12.885324 2.569405 17 C 5.495087 3.710597 4.731084 12.199179 2.548880 18 C 1.379797 5.995189 7.735625 6.861010 4.432523 19 C 6.832972 5.202641 5.187313 14.186491 3.859096 20 C 6.827682 4.728603 5.264731 13.556322 3.840253 21 C 6.021344 2.196512 1.319623 12.187650 3.601376 22 C 2.309339 6.495600 7.940839 7.767781 4.814546 23 C 7.381507 5.363380 5.456893 14.468207 4.325070 24 C 2.456619 6.692314 8.566940 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659575 4.129270 26 C 3.740780 7.885837 9.651161 4.826643 6.826382 27 C 2.828669 6.456239 8.512987 4.829998 5.574927 28 C 4.874028 8.728334 10.560935 3.505541 7.917665 29 C 4.211915 7.456887 9.528377 3.508449 6.863787 30 C 5.066707 8.540226 10.508245 2.591493 7.937989 31 C 6.466827 9.667202 11.640342 1.157089 9.257722 32 H 3.324383 4.975820 6.088875 10.928999 2.141264 33 H 2.921894 2.735603 4.161719 9.370458 2.157146 34 H 4.010930 3.305702 3.916771 11.028450 2.189816 35 H 2.789734 5.287381 7.162961 9.298825 2.822642 36 H 4.059119 5.511305 6.980786 11.047460 2.769218 37 H 3.259915 6.392848 7.979886 10.142300 3.499807 38 H 3.770637 1.950290 4.081801 9.653530 1.941776 39 H 5.273533 3.574492 4.984765 11.504366 2.711061 40 H 7.560410 6.030731 5.727841 15.020424 4.719814 41 H 7.576272 5.313146 5.863318 13.978916 4.712511 42 H 6.363925 3.225817 2.147385 12.788547 4.007214 43 H 3.351265 7.356624 8.685053 7.736102 5.834641 44 H 7.100952 2.100451 2.148387 11.829707 4.965672 45 H 4.100865 8.318312 9.928660 5.628260 7.126466 46 H 2.444742 5.689915 7.832274 5.650219 4.780693 47 H 5.840291 9.688358 11.446304 3.484483 8.901483 48 H 4.840821 7.570371 9.703618 3.489457 7.181955 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873272 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862194 5.814055 20 C 4.733286 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615899 6.121880 5.427471 22 C 3.916006 4.576071 6.192788 4.752209 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939408 5.530791 7.036631 5.330404 3.584172 25 C 5.646418 3.479898 4.221151 6.572850 6.157396 26 C 6.166608 6.682098 8.333414 6.593441 4.727561 27 C 5.211160 5.747876 7.034555 5.380250 4.114445 28 C 7.354622 7.797372 9.430518 7.667557 5.972631 29 C 6.571056 7.010585 8.300521 6.648690 5.498391 30 C 7.532646 7.944711 9.420310 7.695678 6.299093 31 C 8.911415 9.267243 10.721581 9.006373 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834568 4.233022 3.100828 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769921 3.755747 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073633 3.421957 5.642333 6.450193 41 H 5.617353 5.715878 3.420722 5.387352 7.026749 42 H 5.086875 2.874595 3.923978 6.397654 5.602758 43 H 4.950645 5.457036 7.195035 5.791824 3.496425 44 H 6.496963 4.463365 5.019267 7.290404 7.000796 45 H 6.353407 6.877768 8.607188 6.892690 4.856997 46 H 4.553381 5.128114 6.179798 4.627244 3.701629 47 H 8.295336 8.709889 10.418299 8.638858 6.870418 48 H 7.031990 7.427451 8.542411 6.982352 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729295 4.310795 6.798870 4.487936 4.987973 22 C 6.646710 7.297453 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249584 9.165302 25 C 4.861950 4.345265 7.250923 5.529777 5.066681 26 C 9.112485 9.156482 2.509589 10.475905 10.518601 27 C 8.083724 7.567619 2.480818 9.389350 8.941239 28 C 10.302028 10.145720 3.778048 11.659431 11.522391 29 C 9.400976 8.732633 3.759061 10.690190 10.097027 30 C 10.435953 9.960614 4.269542 11.761413 11.335890 31 C 11.783962 11.180478 5.703927 13.095582 12.546954 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600776 5.458344 5.742157 34 H 2.888384 4.132014 4.740900 4.163711 5.122270 35 H 4.573337 3.848955 4.086573 5.597080 5.005702 36 H 3.398190 2.998777 5.344249 4.179509 3.846817 37 H 4.559789 4.625168 4.298079 5.519352 5.571652 38 H 4.022769 2.918533 4.926472 5.081354 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150447 3.863213 8.629097 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660727 4.801612 7.060738 4.346273 5.358927 43 H 7.565812 8.337009 2.207954 8.900174 9.581540 44 H 5.748218 4.895788 7.966437 6.310731 5.522878 45 H 9.241567 9.551487 2.739008 10.604810 10.885633 46 H 7.313442 6.601671 2.664370 8.576628 7.966101 47 H 11.237185 11.178212 4.653450 12.602207 12.552811 48 H 9.734359 8.808969 4.626268 10.970960 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868499 0.000000 23 C 5.043301 8.835299 0.000000 24 C 7.775668 2.538227 9.791867 0.000000 25 C 2.087989 7.680940 5.595091 7.925377 0.000000 26 C 8.844701 3.029944 11.092071 1.398755 9.069889 27 C 7.889232 3.766726 9.742777 1.398227 7.678704 28 C 9.864780 4.410949 12.192865 2.419302 9.875394 29 C 9.015241 4.948614 10.974841 2.418631 8.610400 30 C 9.945676 5.212613 12.144152 2.795255 9.669856 31 C 11.167818 6.623555 13.418102 4.229659 10.739269 32 H 4.940907 4.218814 4.815518 5.690457 6.035507 33 H 3.203850 3.832673 6.120535 4.605626 3.871772 34 H 2.648081 4.578738 5.108108 5.994941 4.136968 35 H 6.393204 4.854217 5.749663 4.886784 6.519109 36 H 6.153584 5.777889 4.341757 6.391555 6.577654 37 H 7.003245 4.628218 5.943318 5.360818 7.591877 38 H 3.702624 5.675481 5.133693 5.598718 3.171079 39 H 4.708110 7.286804 3.369636 7.427932 4.306945 40 H 4.986890 8.486823 2.159289 9.959133 6.266774 41 H 5.781233 9.433179 2.138943 9.846516 5.544532 42 H 1.080659 6.923252 5.139254 8.155117 3.146952 43 H 7.607699 1.079181 9.805856 2.942459 8.489482 44 H 3.132014 8.509069 6.182848 8.500622 1.080530 45 H 9.029474 2.734907 11.337362 2.159061 9.482324 46 H 7.255403 4.024909 8.833428 2.140989 6.933439 47 H 10.735295 5.073702 13.185214 3.402323 10.807158 48 H 9.313731 5.888651 11.124704 3.401640 8.674807 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073758 7.511005 8.384840 33 H 5.709581 4.866112 6.793964 6.099945 6.965705 34 H 7.037267 6.422645 8.245256 7.725880 8.553190 35 H 6.208874 4.685970 7.148640 5.868600 7.006721 36 H 7.673286 6.362459 8.730099 7.598722 8.701647 37 H 6.500629 5.568178 7.600435 6.816558 7.742322 38 H 6.934375 5.214796 7.774877 6.282923 7.495165 39 H 8.815331 7.018248 9.696783 8.090651 9.378232 40 H 11.126212 10.208075 12.358852 11.536320 12.551055 41 H 11.224213 9.494969 12.156477 10.573946 11.864474 42 H 9.154322 8.433580 10.255840 9.616202 10.469761 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644645 8.103576 10.338573 8.912540 10.006131 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282743 3.277210 0.000000 34 H 9.915851 2.613037 1.778631 0.000000 35 H 8.253174 3.057151 4.231622 4.726587 0.000000 36 H 9.984721 2.502766 4.713978 4.540448 1.774279 37 H 9.057417 2.480725 4.851979 4.875152 1.772862 38 H 8.660191 4.038192 2.586020 3.467530 3.459955 39 H 10.528901 4.291891 4.529121 4.591824 3.529979 40 H 13.912166 4.480255 6.133130 4.639571 6.470638 41 H 13.013091 5.771302 6.598841 6.125000 5.566012 42 H 11.739061 4.899315 3.588779 2.548361 6.825076 43 H 6.630671 5.153877 4.677172 5.364096 5.908642 44 H 10.977114 6.968149 4.766739 5.188991 7.119655 45 H 4.581281 6.841828 5.931448 7.069514 6.667509 46 H 4.598915 5.560683 4.360188 5.905389 3.838088 47 H 2.670946 8.953421 7.691473 9.091736 8.164375 48 H 2.672875 8.037527 6.577152 8.241441 6.090509 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128705 4.680004 2.435972 0.000000 40 H 4.990797 6.172177 6.056493 4.945695 0.000000 41 H 4.505566 6.271612 4.790545 2.501493 4.290932 42 H 6.420792 7.176775 4.530113 5.371932 4.624063 43 H 6.813186 5.588180 6.670875 8.347800 9.325437 44 H 7.261054 8.340701 3.696197 4.694895 7.081779 45 H 7.979213 6.701720 7.471954 9.321990 11.165788 46 H 5.535902 4.965269 4.288099 5.996058 9.448516 47 H 9.713294 8.508972 8.810409 10.755609 13.263517 48 H 7.846782 7.236300 6.354723 8.060399 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240418 0.000000 43 H 10.477867 7.589898 0.000000 44 H 5.812866 4.161989 9.319755 0.000000 45 H 11.661207 9.215393 2.264162 10.139466 0.000000 46 H 8.474608 7.866781 4.773335 7.333031 4.286455 47 H 13.207978 11.078410 4.708019 11.277676 2.455119 48 H 10.516632 10.006921 6.327840 8.855413 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992431920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000000887 -0.000000816 2 9 0.000000144 -0.000000841 -0.000000206 3 9 -0.000000086 0.000000208 -0.000000096 4 8 -0.000000065 0.000000420 0.000000179 5 7 -0.000000236 -0.000000350 0.000001007 6 7 -0.000000099 -0.000000127 -0.000000228 7 7 -0.000000044 0.000000090 0.000001209 8 7 0.000000235 -0.000000443 0.000001812 9 7 -0.000000256 0.000001012 0.000000113 10 6 -0.000000005 -0.000000117 0.000000196 11 6 0.000000173 -0.000000030 -0.000000522 12 6 0.000000096 -0.000000524 0.000000300 13 6 -0.000000025 0.000000034 -0.000000015 14 6 0.000000048 0.000000311 -0.000000923 15 6 0.000000138 -0.000000378 -0.000000576 16 6 0.000000144 -0.000000359 -0.000000133 17 6 -0.000000065 0.000000539 0.000000096 18 6 0.000000231 -0.000000217 -0.000000575 19 6 -0.000000127 -0.000000325 -0.000000311 20 6 -0.000000173 0.000000558 0.000000065 21 6 -0.000000117 -0.000000666 0.000001042 22 6 0.000000182 -0.000000831 -0.000000580 23 6 0.000000181 0.000000146 0.000000120 24 6 0.000000011 -0.000000048 -0.000000370 25 6 -0.000000501 -0.000000057 0.000001509 26 6 0.000000093 -0.000000227 -0.000000555 27 6 -0.000000037 0.000000528 -0.000000138 28 6 -0.000000038 0.000000034 -0.000000432 29 6 -0.000000045 0.000000743 0.000000023 30 6 -0.000000088 0.000000514 -0.000000099 31 6 0.000000124 0.000000850 -0.000000147 32 1 0.000000156 -0.000000491 -0.000000666 33 1 -0.000000023 -0.000000439 0.000000457 34 1 0.000000026 -0.000000834 0.000000261 35 1 0.000000019 0.000000654 -0.000000772 36 1 0.000000042 0.000000431 -0.000000954 37 1 0.000000141 0.000000194 -0.000001325 38 1 -0.000000092 0.000000557 0.000000524 39 1 -0.000000099 0.000000857 0.000000159 40 1 0.000000153 -0.000000659 -0.000000235 41 1 -0.000000116 0.000000961 0.000000137 42 1 -0.000000029 -0.000001023 0.000001089 43 1 0.000000284 -0.000001081 -0.000000576 44 1 -0.000000271 0.000000344 0.000001901 45 1 0.000000138 -0.000000713 -0.000000501 46 1 -0.000000088 0.000000679 -0.000000132 47 1 0.000000076 -0.000000180 -0.000000389 48 1 -0.000000141 0.000001180 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000530 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 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -3.68D-11 DEPred=-8.51D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.47864495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 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0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 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0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000019 0.000004 NO Predicted change in Energy=-1.508793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739654 -1.759730 2.566668 2 9 0 -3.543443 -1.055013 1.754650 3 9 0 -7.013412 -1.082255 -1.381397 4 8 0 -0.862332 0.244471 -1.287218 5 7 0 -2.099020 2.037830 0.691473 6 7 0 1.536900 -1.035420 0.247050 7 7 0 -1.809553 2.731361 -0.433538 8 7 0 -3.459827 3.749829 0.707984 9 7 0 8.612168 1.017450 -1.643645 10 6 0 -1.548992 -0.227381 -0.153789 11 6 0 -0.892899 -1.582431 0.254265 12 6 0 -1.400883 0.801084 0.990610 13 6 0 -3.031321 -0.457733 -0.478491 14 6 0 -0.803450 -2.536949 -0.940213 15 6 0 0.470509 -1.411110 0.874467 16 6 0 -3.957856 -0.859285 0.478599 17 6 0 -3.517297 -0.278532 -1.772414 18 6 0 2.641095 -0.992001 1.073311 19 6 0 -5.295857 -1.076203 0.211078 20 6 0 -4.853223 -0.484086 -2.093816 21 6 0 -3.086798 2.660120 1.352025 22 6 0 2.395861 -1.350535 2.367412 23 6 0 -5.720544 -0.879303 -1.091541 24 6 0 3.935180 -0.570504 0.506055 25 6 0 -2.652976 3.745239 -0.378297 26 6 0 5.119439 -0.637670 1.247360 27 6 0 3.985950 -0.089342 -0.805792 28 6 0 6.322554 -0.229888 0.699566 29 6 0 5.185182 0.320069 -1.363209 30 6 0 6.361197 0.252949 -0.611897 31 6 0 7.606796 0.676032 -1.183737 32 1 0 -1.543584 -2.021504 1.015019 33 1 0 -0.341145 1.025301 1.121034 34 1 0 -1.805786 0.414225 1.924116 35 1 0 -0.140025 -2.123289 -1.698988 36 1 0 -1.788611 -2.697636 -1.382198 37 1 0 -0.408847 -3.503383 -0.619119 38 1 0 -1.035542 1.201906 -1.363748 39 1 0 -2.814130 0.022683 -2.538479 40 1 0 -5.978576 -1.386714 0.991362 41 1 0 -5.223755 -0.343252 -3.101746 42 1 0 -3.491556 2.291208 2.283635 43 1 0 3.081595 -1.391233 3.199725 44 1 0 -2.680971 4.504523 -1.146574 45 1 0 5.108604 -1.019427 2.261927 46 1 0 3.068350 -0.041262 -1.378711 47 1 0 7.236043 -0.286125 1.280153 48 1 0 5.216731 0.693733 -2.380203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415984 0.000000 3 F 8.726753 4.677202 0.000000 4 O 4.629862 4.257931 6.293239 0.000000 5 N 5.098616 3.575245 6.179237 2.942916 0.000000 6 N 2.557510 5.299351 8.704129 3.122245 4.781453 7 N 5.972402 4.704377 6.520908 2.794748 1.352932 8 N 7.172558 4.918232 6.351576 4.797431 2.187009 9 N 9.349650 12.790715 15.768205 9.512659 11.010155 10 C 3.871289 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091068 6.355017 2.390539 3.840855 12 C 3.691019 2.935885 6.377607 2.405900 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909611 14 C 3.909406 4.118979 6.393310 2.803601 5.026878 15 C 1.748576 4.124722 7.823435 3.031550 4.304783 16 C 5.218949 1.355860 3.584093 3.730771 3.448747 17 C 6.256454 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222275 9.962091 4.401700 5.638650 19 C 6.514860 2.335384 2.342223 4.862635 4.488624 20 C 7.391052 4.105140 2.351971 4.136255 4.658704 21 C 5.970943 3.764684 6.074147 4.212982 1.341372 22 C 1.717605 5.978139 10.132126 5.149387 5.873138 23 C 7.476082 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597600 11.121872 5.186148 6.576425 25 C 7.105452 5.327741 6.582121 4.035830 2.089622 26 C 4.709789 8.687752 12.422323 6.556207 7.718385 27 C 4.970123 8.011251 11.059076 4.883548 6.617668 28 C 6.082373 9.956502 13.524235 7.469599 8.721556 29 C 6.287466 9.370208 12.278947 6.048464 7.760930 30 C 6.764311 10.267092 13.463100 7.255032 8.744132 31 C 8.194884 11.660123 14.726885 8.480748 9.978666 32 H 2.772961 2.341067 6.045165 3.301370 4.109913 33 H 3.318792 3.870902 7.431224 2.584764 2.073611 34 H 3.408550 2.281847 6.347065 3.351357 2.059488 35 H 4.370565 4.965086 6.959027 2.509496 5.183327 36 H 4.781771 3.951893 5.468821 3.085937 5.178910 37 H 3.809018 4.631953 7.075536 3.833851 5.939645 38 H 5.231708 4.594307 6.399425 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329026 3.873602 40 H 6.910524 2.573424 2.606447 5.833408 5.183473 41 H 8.348627 5.187932 2.590097 4.760246 5.460955 42 H 5.864584 3.388172 6.100507 4.883948 2.130338 43 H 2.453822 6.789139 11.090145 6.193767 6.699894 44 H 8.045477 6.330039 7.073703 4.634142 3.130760 45 H 4.441693 8.666977 12.657844 7.060166 7.985173 46 H 4.893054 7.386572 10.135364 3.942115 5.942222 47 H 6.784520 10.817285 14.517736 8.512144 9.637983 48 H 7.108814 9.843564 12.398715 6.192855 8.047485 6 7 8 9 10 6 N 0.000000 7 N 5.084347 0.000000 8 N 6.933855 2.250278 0.000000 9 N 7.605815 10.630811 12.598775 0.000000 10 C 3.215016 2.983338 4.495792 10.344973 0.000000 11 C 2.490622 4.463420 5.935316 10.035325 1.559848 12 C 3.543472 2.433346 3.607524 10.356027 1.545744 13 C 4.661413 3.415414 4.392598 11.794261 1.534859 14 C 3.023478 5.387397 7.021144 10.088728 2.551157 15 C 1.293053 4.906080 6.489264 8.861456 2.556738 16 C 5.502452 4.282514 4.641614 12.885323 2.569404 17 C 5.495091 3.710584 4.731106 12.199184 2.548880 18 C 1.379797 5.995189 7.735611 6.861010 4.432522 19 C 6.832973 5.202632 5.187341 14.186491 3.859096 20 C 6.827686 4.728588 5.264757 13.556328 3.840253 21 C 6.021343 2.196512 1.319623 12.187626 3.601387 22 C 2.309339 6.495591 7.940813 7.767780 4.814540 23 C 7.381510 5.363367 5.456921 14.468211 4.325069 24 C 2.456619 6.692317 8.566924 5.386746 5.534372 25 C 6.387552 1.319986 1.353158 11.659563 4.129273 26 C 3.740777 7.885856 9.651160 4.826644 6.826385 27 C 2.828672 6.456222 8.512952 4.829998 5.574921 28 C 4.874027 8.728350 10.560928 3.505542 7.917668 29 C 4.211917 7.456872 9.528341 3.508449 6.863782 30 C 5.066707 8.540228 10.508224 2.591493 7.937989 31 C 6.466828 9.667203 11.640317 1.157089 9.257722 32 H 3.324382 4.975819 6.088887 10.928999 2.141265 33 H 2.921895 2.735609 4.161712 9.370450 2.157146 34 H 4.010931 3.305702 3.916770 11.028444 2.189815 35 H 2.789732 5.287373 7.162968 9.298828 2.822640 36 H 4.059117 5.511297 6.980804 11.047462 2.769217 37 H 3.259911 6.392843 7.979898 10.142302 3.499807 38 H 3.770643 1.950286 4.081806 9.653532 1.941776 39 H 5.273539 3.574477 4.984783 11.504372 2.711062 40 H 7.560409 6.030724 5.727868 15.020422 4.719813 41 H 7.576278 5.313130 5.863343 13.978924 4.712511 42 H 6.363922 3.225817 2.147385 12.788516 4.007229 43 H 3.351265 7.356610 8.685016 7.736099 5.834633 44 H 7.100957 2.100451 2.148386 11.829698 4.965674 45 H 4.100860 8.318343 9.928673 5.628262 7.126472 46 H 2.444747 5.689879 7.832226 5.650220 4.780682 47 H 5.840289 9.688383 11.446307 3.484483 8.901488 48 H 4.840825 7.570344 9.703570 3.489456 7.181948 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507608 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480138 17 C 3.563011 3.644047 1.393744 3.627392 4.918466 18 C 3.675400 4.422621 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733288 4.804581 2.435015 4.684625 6.165403 21 C 4.900766 2.535537 3.615919 6.121892 5.427468 22 C 3.916007 4.576059 6.192783 4.752215 2.437116 23 C 5.060804 5.081193 2.790246 5.191195 6.517449 24 C 4.939407 5.530787 7.036631 5.330404 3.584172 25 C 5.646421 3.479899 4.221156 6.572852 6.157395 26 C 6.166606 6.682105 8.333416 6.593433 4.727559 27 C 5.211162 5.747859 7.034552 5.380260 4.114446 28 C 7.354620 7.797377 9.430520 7.667551 5.972630 29 C 6.571058 7.010570 8.300520 6.648698 5.498393 30 C 7.532647 7.944706 9.420310 7.695679 6.299093 31 C 8.911416 9.267238 10.721582 9.006375 7.714853 32 H 1.093124 2.826299 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141508 2.579859 34 H 2.758332 1.088596 2.834566 4.233023 3.100827 35 H 2.162070 4.168412 3.552926 1.089488 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755748 39 H 3.750592 3.880418 2.126387 3.626156 4.949022 40 H 5.142541 5.073632 3.421957 5.642336 6.450190 41 H 5.617356 5.715876 3.420722 5.387358 7.026751 42 H 5.086889 2.874596 3.924008 6.397673 5.602756 43 H 4.950646 5.457019 7.195029 5.791833 3.496426 44 H 6.496965 4.463367 5.019269 7.290404 7.000796 45 H 6.353402 6.877784 8.607192 6.892674 4.856993 46 H 4.553384 5.128086 6.179792 4.627263 3.701631 47 H 8.295334 8.709899 10.418303 8.638847 6.870417 48 H 7.031993 7.427430 8.542408 6.982367 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729319 4.310815 6.798855 4.487963 4.987996 22 C 6.646703 7.297451 1.365057 7.992969 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798467 1.474481 9.249583 9.165305 25 C 4.861957 4.345267 7.250918 5.529782 5.066684 26 C 9.112485 9.156486 2.509588 10.475905 10.518604 27 C 8.083719 7.567620 2.480818 9.389348 8.941242 28 C 10.302029 10.145725 3.778047 11.659432 11.522395 29 C 9.400972 8.732636 3.759061 10.690189 10.097031 30 C 10.435951 9.960618 4.269541 11.761413 11.335894 31 C 11.783961 11.180483 5.703927 13.095583 12.546960 32 H 2.732620 3.834485 4.309851 3.952147 4.793978 33 H 4.128556 4.489984 3.600770 5.458343 5.742156 34 H 2.888382 4.132011 4.740896 4.163708 5.122267 35 H 4.573338 3.848959 4.086574 5.597083 5.005708 36 H 3.398194 2.998781 5.344251 4.179515 3.846823 37 H 4.559792 4.625172 4.298082 5.519356 5.571657 38 H 4.022768 2.918530 4.926474 5.081352 4.236774 39 H 3.344957 1.082604 6.620733 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393703 1.083075 42 H 3.660765 4.801642 7.060720 4.346315 5.358962 43 H 7.565802 8.337005 2.207954 8.900166 9.581536 44 H 5.748221 4.895787 7.966434 6.310733 5.522876 45 H 9.241568 9.551492 2.739007 10.604810 10.885636 46 H 7.313434 6.601670 2.664370 8.576624 7.966102 47 H 11.237187 11.178218 4.653449 12.602208 12.552817 48 H 9.734354 8.808970 4.626268 10.970957 10.142644 21 22 23 24 25 21 C 0.000000 22 C 6.868473 0.000000 23 C 5.043327 8.835295 0.000000 24 C 7.775653 2.538227 9.791867 0.000000 25 C 2.087990 7.680924 5.595094 7.925372 0.000000 26 C 8.844699 3.029945 11.092073 1.398755 9.069900 27 C 7.889201 3.766724 9.742777 1.398227 7.678679 28 C 9.864774 4.410949 12.192867 2.419302 9.875402 29 C 9.015209 4.948612 10.974842 2.418631 8.610375 30 C 9.945656 5.212612 12.144155 2.795255 9.669848 31 C 11.167796 6.623554 13.418106 4.229659 10.739259 32 H 4.940920 4.218814 4.815518 5.690456 6.035512 33 H 3.203842 3.832657 6.120533 4.605621 3.871772 34 H 2.648080 4.578726 5.108104 5.994938 4.136967 35 H 6.393212 4.854223 5.749668 4.886784 6.519108 36 H 6.153602 5.777894 4.341764 6.391555 6.577658 37 H 7.003257 4.628229 5.943324 5.360817 7.591880 38 H 3.702629 5.675476 5.133690 5.598721 3.171080 39 H 4.708125 7.286804 3.369637 7.427937 4.306946 40 H 4.986915 8.486815 2.159289 9.959130 6.266780 41 H 5.781254 9.433178 2.138943 9.846520 5.544532 42 H 1.080659 6.923222 5.139294 8.155097 3.146953 43 H 7.607663 1.079182 9.805850 2.942458 8.489458 44 H 3.132015 8.509056 6.182848 8.500620 1.080530 45 H 9.029485 2.734909 11.337364 2.159060 9.482349 46 H 7.255359 4.024907 8.833427 2.140990 6.933396 47 H 10.735296 5.073703 13.185217 3.402322 10.807176 48 H 9.313689 5.888648 11.124705 3.401640 8.674768 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809174 6.133869 8.073755 7.511007 8.384840 33 H 5.709589 4.866091 6.793970 6.099927 6.965699 34 H 7.037274 6.422631 8.245261 7.725867 8.553186 35 H 6.208865 4.685980 7.148634 5.868610 7.006722 36 H 7.673278 6.362468 8.730093 7.598730 8.701648 37 H 6.500616 5.568192 7.600425 6.816569 7.742323 38 H 6.934386 5.214788 7.774887 6.282917 7.495167 39 H 8.815337 7.018251 9.696790 8.090655 9.378239 40 H 11.126210 10.208071 12.358851 11.536317 12.551053 41 H 11.224218 9.494974 12.156483 10.573953 11.864481 42 H 9.154312 8.433545 10.255826 9.616166 10.469735 43 H 2.921026 4.307777 4.254801 5.307918 5.290329 44 H 9.644660 8.103553 10.338586 8.912517 10.006126 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282737 3.277212 0.000000 34 H 9.915846 2.613041 1.778631 0.000000 35 H 8.253177 3.057151 4.231618 4.726587 0.000000 36 H 9.984724 2.502766 4.713977 4.540450 1.774279 37 H 9.057419 2.480725 4.851978 4.875155 1.772862 38 H 8.660194 4.038193 2.586023 3.467530 3.459951 39 H 10.528908 4.291892 4.529120 4.591821 3.529983 40 H 13.912164 4.480254 6.133128 4.639568 6.470641 41 H 13.013099 5.771303 6.598839 6.124996 5.566019 42 H 11.739033 4.899334 3.588768 2.548361 6.825089 43 H 6.630668 5.153879 4.677151 5.364080 5.908649 44 H 10.977107 6.968153 4.766741 5.188991 7.119653 45 H 4.581282 6.841822 5.931468 7.069530 6.667493 46 H 4.598915 5.560686 4.360153 5.905365 3.838110 47 H 2.670947 8.953417 7.691485 9.091747 8.164364 48 H 2.672875 8.037530 6.577126 8.241422 6.090526 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804889 0.000000 39 H 3.128708 4.680008 2.435967 0.000000 40 H 4.990802 6.172181 6.056491 4.945695 0.000000 41 H 4.505572 6.271619 4.790541 2.501493 4.290932 42 H 6.420819 7.176794 4.530120 5.371955 4.624105 43 H 6.813194 5.588196 6.670867 8.347798 9.325427 44 H 7.261055 8.340702 3.696198 4.694892 7.081782 45 H 7.979198 6.701695 7.471971 9.321996 11.165787 46 H 5.535920 4.965295 4.288078 5.996059 9.448511 47 H 9.713284 8.508956 8.810423 10.755617 13.263516 48 H 7.846796 7.236319 6.354709 8.060402 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240451 0.000000 43 H 10.477864 7.589856 0.000000 44 H 5.812862 4.161989 9.319733 0.000000 45 H 11.661211 9.215396 2.264170 10.139496 0.000000 46 H 8.474612 7.866738 4.773330 7.332990 4.286454 47 H 13.207985 11.078403 4.708020 11.277699 2.455120 48 H 10.516639 10.006877 6.327834 8.855375 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2994238983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3132 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1448 728. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001168 -0.000000444 2 9 0.000000088 -0.000000855 -0.000000228 3 9 0.000000030 0.000000184 -0.000000062 4 8 -0.000000064 0.000000490 0.000000064 5 7 0.000000041 -0.000000380 0.000000767 6 7 0.000000427 0.000000217 -0.000000756 7 7 -0.000000108 0.000000160 0.000001306 8 7 -0.000000773 -0.000000416 0.000001409 9 7 0.000000067 0.000001043 -0.000000060 10 6 -0.000000011 0.000000147 -0.000000197 11 6 -0.000000144 -0.000000255 -0.000000567 12 6 -0.000000108 -0.000000332 0.000000560 13 6 -0.000000011 0.000000026 -0.000000045 14 6 0.000000105 0.000000303 -0.000000943 15 6 0.000000120 -0.000000208 -0.000000397 16 6 -0.000000060 -0.000000386 -0.000000078 17 6 -0.000000055 0.000000493 0.000000078 18 6 -0.000000260 -0.000000443 -0.000000276 19 6 0.000000310 -0.000000350 0.000000105 20 6 0.000000049 0.000000624 0.000000045 21 6 0.000000107 -0.000000792 0.000001374 22 6 0.000000162 -0.000000810 -0.000000655 23 6 -0.000000205 0.000000184 -0.000000251 24 6 0.000000039 0.000000025 -0.000000319 25 6 0.000000168 0.000000044 0.000001708 26 6 0.000000145 -0.000000240 -0.000000239 27 6 -0.000000021 0.000000429 -0.000000339 28 6 0.000000124 0.000000011 -0.000000181 29 6 -0.000000080 0.000000760 -0.000000200 30 6 0.000000046 0.000000554 -0.000000258 31 6 -0.000000485 0.000000741 0.000000164 32 1 0.000000115 -0.000000449 -0.000000675 33 1 0.000000021 -0.000000486 0.000000451 34 1 0.000000093 -0.000000857 0.000000312 35 1 0.000000028 0.000000651 -0.000000799 36 1 0.000000089 0.000000483 -0.000000884 37 1 0.000000112 0.000000240 -0.000001258 38 1 -0.000000138 0.000000368 0.000000590 39 1 -0.000000143 0.000000832 0.000000193 40 1 0.000000044 -0.000000682 -0.000000218 41 1 -0.000000141 0.000000947 0.000000122 42 1 -0.000000014 -0.000001071 0.000001047 43 1 0.000000061 -0.000001162 -0.000000765 44 1 -0.000000252 0.000000286 0.000001916 45 1 0.000000154 -0.000000506 -0.000000694 46 1 0.000000002 0.000000637 -0.000000101 47 1 0.000000030 -0.000000125 -0.000000380 48 1 -0.000000164 0.000001096 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000108 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 1.77D-11 DEPred=-1.51D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.77148492D-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: 0.24363 0.75637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 -0.00000 0.00000 3.30433 R2 3.24580 -0.00000 -0.00000 0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 -0.00000 0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 -0.00000 0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 -0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 -0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 0.00000 2.84897 R21 2.06571 0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 -0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 R36 2.61370 0.00000 -0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 -0.00000 0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 -0.00000 0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R48 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 -0.00000 0.00000 2.64020 R50 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 -0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 -0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 -0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 -0.00000 0.00000 -0.00000 1.95903 A7 1.79490 0.00000 -0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 -0.00000 0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 -0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A13 1.90835 0.00000 -0.00000 0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 -0.00000 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1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 -0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 -0.00000 0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 -0.00000 0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 -0.00000 0.00000 1.99947 A46 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 A47 2.21114 0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 -0.00000 0.00000 2.11337 A50 2.12438 -0.00000 -0.00000 0.00000 -0.00000 2.12438 A51 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A53 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 -0.00000 0.00000 -0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 -0.00000 0.00000 1.92387 A58 2.11093 -0.00000 -0.00000 0.00000 -0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 0.00000 2.24837 A60 2.06905 0.00000 -0.00000 0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 -0.00000 0.00000 2.08449 A62 2.12964 -0.00000 -0.00000 0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 -0.00000 0.00000 2.12404 A64 2.08425 -0.00000 -0.00000 0.00000 -0.00000 2.08425 A65 2.07489 0.00000 -0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 0.00000 2.00116 A67 2.12532 -0.00000 -0.00000 0.00000 -0.00000 2.12532 A68 2.15670 -0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A71 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 -0.00000 0.00000 2.10714 A73 2.07249 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0.00339 D25 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D26 0.00777 -0.00000 -0.00000 0.00000 -0.00000 0.00777 D27 -3.13894 -0.00000 -0.00000 0.00000 -0.00000 -3.13894 D28 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.89722 0.00000 -0.00000 -0.00000 -0.00000 -0.89723 D31 1.26637 -0.00000 -0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 -0.00000 -0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 -0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80294 -0.00000 -0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 -0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 0.00000 -0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 -0.00000 -0.00000 -0.00000 -2.92356 D38 -0.87450 -0.00000 -0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 -0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 -0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 -0.00000 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3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 -0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 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 0.000014 0.000004 NO Predicted change in Energy=-6.138224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739659 -1.759746 2.566664 2 9 0 -3.543445 -1.055010 1.754650 3 9 0 -7.013409 -1.082254 -1.381403 4 8 0 -0.862331 0.244479 -1.287214 5 7 0 -2.099022 2.037832 0.691481 6 7 0 1.536900 -1.035413 0.247051 7 7 0 -1.809547 2.731370 -0.433523 8 7 0 -3.459846 3.749817 0.707981 9 7 0 8.612170 1.017440 -1.643653 10 6 0 -1.548991 -0.227376 -0.153785 11 6 0 -0.892899 -1.582426 0.254267 12 6 0 -1.400883 0.801086 0.990616 13 6 0 -3.031320 -0.457728 -0.478490 14 6 0 -0.803451 -2.536944 -0.940212 15 6 0 0.470510 -1.411108 0.874468 16 6 0 -3.957856 -0.859281 0.478598 17 6 0 -3.517294 -0.278527 -1.772413 18 6 0 2.641097 -0.992003 1.073310 19 6 0 -5.295856 -1.076201 0.211075 20 6 0 -4.853219 -0.484081 -2.093818 21 6 0 -3.086815 2.660109 1.352022 22 6 0 2.395866 -1.350550 2.367407 23 6 0 -5.720541 -0.879300 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652979 3.745241 -0.378288 26 6 0 5.119438 -0.637646 1.247367 27 6 0 3.985954 -0.089364 -0.805801 28 6 0 6.322553 -0.229867 0.699571 29 6 0 5.185187 0.320046 -1.363220 30 6 0 6.361198 0.252946 -0.611902 31 6 0 7.606797 0.676026 -1.183743 32 1 0 -1.543583 -2.021500 1.015020 33 1 0 -0.341146 1.025304 1.121040 34 1 0 -1.805786 0.414224 1.924121 35 1 0 -0.140026 -2.123285 -1.698987 36 1 0 -1.788612 -2.697630 -1.382196 37 1 0 -0.408849 -3.503379 -0.619118 38 1 0 -1.035538 1.201914 -1.363739 39 1 0 -2.814126 0.022689 -2.538477 40 1 0 -5.978577 -1.386712 0.991357 41 1 0 -5.223749 -0.343248 -3.101749 42 1 0 -3.491582 2.291189 2.283625 43 1 0 3.081603 -1.391260 3.199718 44 1 0 -2.680971 4.504528 -1.146562 45 1 0 5.108600 -1.019383 2.261941 46 1 0 3.068357 -0.041299 -1.378725 47 1 0 7.236039 -0.286087 1.280163 48 1 0 5.216737 0.693691 -2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415994 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629866 4.257932 6.293239 0.000000 5 N 5.098630 3.575242 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122242 4.781452 7 N 5.972411 4.704378 6.520919 2.794752 1.352932 8 N 7.172576 4.918218 6.351555 4.797425 2.187009 9 N 9.349650 12.790719 15.768202 9.512658 11.010162 10 C 3.871295 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091070 6.355016 2.390539 3.840854 12 C 3.691032 2.935884 6.377608 2.405901 1.451351 13 C 5.018814 2.367685 4.130656 2.419017 2.909610 14 C 3.909400 4.118979 6.393305 2.803603 5.026878 15 C 1.748576 4.124726 7.823435 3.031550 4.304784 16 C 5.218956 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222279 9.962090 4.401700 5.638654 19 C 6.514866 2.335384 2.342224 4.862634 4.488623 20 C 7.391056 4.105140 2.351971 4.136254 4.658706 21 C 5.970962 3.764668 6.074128 4.212976 1.341372 22 C 1.717605 5.978147 10.132128 5.149390 5.873149 23 C 7.476086 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597604 11.121871 5.186148 6.576428 25 C 7.105465 5.327736 6.582119 4.035828 2.089622 26 C 4.709789 8.687754 12.422321 6.556203 7.718378 27 C 4.970124 8.011257 11.059075 4.883552 6.617685 28 C 6.082374 9.956504 13.524233 7.469596 8.721551 29 C 6.287467 9.370214 12.278945 6.048467 7.760946 30 C 6.764311 10.267096 13.463097 7.255031 8.744137 31 C 8.194884 11.660126 14.726882 8.480747 9.978673 32 H 2.772961 2.341069 6.045165 3.301370 4.109910 33 H 3.318806 3.870902 7.431225 2.584765 2.073611 34 H 3.408563 2.281847 6.347068 3.351357 2.059488 35 H 4.370560 4.965087 6.959022 2.509499 5.183329 36 H 4.781766 3.951891 5.468815 3.085940 5.178908 37 H 3.809007 4.631952 7.075531 3.833853 5.939644 38 H 5.231714 4.594307 6.399427 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873604 40 H 6.910532 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460957 42 H 5.864604 3.388148 6.100477 4.883941 2.130337 43 H 2.453821 6.789149 11.090149 6.193772 6.699910 44 H 8.045489 6.330036 7.073705 4.634140 3.130760 45 H 4.441693 8.666977 12.657844 7.060160 7.985156 46 H 4.893055 7.386581 10.135363 3.942124 5.942251 47 H 6.784520 10.817285 14.517733 8.512139 9.637972 48 H 7.108815 9.843572 12.398713 6.192860 8.047508 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933856 2.250279 0.000000 9 N 7.605814 10.630811 12.598795 0.000000 10 C 3.215014 2.983341 4.495784 10.344973 0.000000 11 C 2.490622 4.463422 5.935309 10.035325 1.559848 12 C 3.543471 2.433346 3.607524 10.356032 1.545744 13 C 4.661412 3.415420 4.392583 11.794260 1.534859 14 C 3.023480 5.387402 7.021136 10.088725 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556738 16 C 5.502452 4.282519 4.641596 12.885324 2.569405 17 C 5.495088 3.710594 4.731090 12.199180 2.548880 18 C 1.379797 5.995188 7.735621 6.861010 4.432523 19 C 6.832973 5.202639 5.187321 14.186491 3.859096 20 C 6.827683 4.728599 5.264738 13.556323 3.840253 21 C 6.021344 2.196512 1.319623 12.187644 3.601379 22 C 2.309339 6.495597 7.940832 7.767780 4.814544 23 C 7.381508 5.363377 5.456901 14.468208 4.325069 24 C 2.456619 6.692315 8.566935 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659572 4.129271 26 C 3.740779 7.885841 9.651160 4.826643 6.826382 27 C 2.828670 6.456235 8.512978 4.829998 5.574926 28 C 4.874028 8.728337 10.560932 3.505542 7.917666 29 C 4.211916 7.456884 9.528368 3.508449 6.863786 30 C 5.066707 8.540226 10.508240 2.591493 7.937989 31 C 6.466827 9.667202 11.640335 1.157089 9.257722 32 H 3.324383 4.975820 6.088878 10.928999 2.141264 33 H 2.921894 2.735604 4.161717 9.370456 2.157146 34 H 4.010931 3.305702 3.916771 11.028449 2.189815 35 H 2.789733 5.287379 7.162963 9.298825 2.822641 36 H 4.059119 5.511303 6.980791 11.047460 2.769217 37 H 3.259914 6.392847 7.979889 10.142300 3.499807 38 H 3.770638 1.950289 4.081802 9.653530 1.941776 39 H 5.273535 3.574488 4.984770 11.504367 2.711061 40 H 7.560410 6.030730 5.727848 15.020423 4.719814 41 H 7.576274 5.313142 5.863325 13.978918 4.712511 42 H 6.363925 3.225817 2.147385 12.788540 4.007218 43 H 3.351265 7.356620 8.685044 7.736101 5.834639 44 H 7.100953 2.100451 2.148387 11.829704 4.965672 45 H 4.100864 8.318319 9.928662 5.628261 7.126467 46 H 2.444743 5.689907 7.832263 5.650219 4.780691 47 H 5.840291 9.688363 11.446304 3.484483 8.901484 48 H 4.840822 7.570365 9.703607 3.489457 7.181954 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422625 5.905069 4.278554 2.219603 19 C 4.432173 4.393484 2.446658 4.862195 5.814055 20 C 4.733286 4.804582 2.435015 4.684621 6.165403 21 C 4.900759 2.535537 3.615904 6.121883 5.427470 22 C 3.916007 4.576068 6.192787 4.752211 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530790 7.036631 5.330404 3.584172 25 C 5.646419 3.479898 4.221153 6.572851 6.157396 26 C 6.166608 6.682100 8.333414 6.593439 4.727560 27 C 5.211160 5.747872 7.034555 5.380252 4.114445 28 C 7.354621 7.797373 9.430518 7.667556 5.972631 29 C 6.571057 7.010582 8.300521 6.648692 5.498392 30 C 7.532646 7.944710 9.420310 7.695678 6.299093 31 C 8.911415 9.267242 10.721582 9.006373 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162071 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755747 39 H 3.750591 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073633 3.421957 5.642333 6.450193 41 H 5.617354 5.715877 3.420722 5.387354 7.026750 42 H 5.086879 2.874595 3.923986 6.397659 5.602758 43 H 4.950645 5.457032 7.195034 5.791827 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353406 6.877772 8.607189 6.892686 4.856996 46 H 4.553382 5.128108 6.179797 4.627248 3.701629 47 H 8.295336 8.709891 10.418300 8.638855 6.870418 48 H 7.031990 7.427447 8.542411 6.982355 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729301 4.310800 6.798866 4.487943 4.987979 22 C 6.646708 7.297453 1.365057 7.992974 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898366 7.798465 1.474481 9.249584 9.165303 25 C 4.861953 4.345266 7.250922 5.529779 5.066682 26 C 9.112485 9.156483 2.509589 10.475905 10.518602 27 C 8.083723 7.567619 2.480818 9.389350 8.941240 28 C 10.302028 10.145721 3.778048 11.659431 11.522392 29 C 9.400975 8.732634 3.759061 10.690190 10.097028 30 C 10.435953 9.960615 4.269541 11.761413 11.335891 31 C 11.783962 11.180479 5.703927 13.095583 12.546955 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600775 5.458343 5.742156 34 H 2.888383 4.132013 4.740899 4.163710 5.122269 35 H 4.573337 3.848956 4.086573 5.597080 5.005703 36 H 3.398191 2.998778 5.344250 4.179510 3.846819 37 H 4.559790 4.625169 4.298080 5.519353 5.571653 38 H 4.022769 2.918533 4.926472 5.081354 4.236777 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660737 4.801620 7.060734 4.346284 5.358936 43 H 7.565809 8.337008 2.207954 8.900172 9.581539 44 H 5.748220 4.895788 7.966436 6.310732 5.522878 45 H 9.241567 9.551488 2.739008 10.604810 10.885634 46 H 7.313440 6.601671 2.664370 8.576628 7.966101 47 H 11.237186 11.178213 4.653450 12.602207 12.552813 48 H 9.734358 8.808969 4.626268 10.970959 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868493 0.000000 23 C 5.043308 8.835299 0.000000 24 C 7.775664 2.538227 9.791867 0.000000 25 C 2.087989 7.680936 5.595092 7.925375 0.000000 26 C 8.844701 3.029944 11.092071 1.398755 9.069891 27 C 7.889225 3.766726 9.742777 1.398227 7.678698 28 C 9.864779 4.410949 12.192865 2.419302 9.875395 29 C 9.015234 4.948614 10.974841 2.418631 8.610394 30 C 9.945671 5.212613 12.144153 2.795255 9.669854 31 C 11.167812 6.623555 13.418103 4.229659 10.739266 32 H 4.940910 4.218814 4.815518 5.690457 6.035509 33 H 3.203848 3.832669 6.120534 4.605625 3.871772 34 H 2.648081 4.578735 5.108107 5.994941 4.136968 35 H 6.393206 4.854219 5.749664 4.886784 6.519109 36 H 6.153589 5.777890 4.341758 6.391555 6.577656 37 H 7.003248 4.628221 5.943320 5.360818 7.591878 38 H 3.702625 5.675479 5.133692 5.598718 3.171079 39 H 4.708113 7.286804 3.369636 7.427934 4.306945 40 H 4.986896 8.486821 2.159289 9.959133 6.266776 41 H 5.781239 9.433179 2.138943 9.846517 5.544532 42 H 1.080659 6.923245 5.139264 8.155112 3.146952 43 H 7.607690 1.079181 9.805854 2.942459 8.489476 44 H 3.132014 8.509066 6.182849 8.500621 1.080530 45 H 9.029476 2.734907 11.337363 2.159061 9.482329 46 H 7.255393 4.024909 8.833428 2.140989 6.933429 47 H 10.735294 5.073702 13.185214 3.402323 10.807162 48 H 9.313722 5.888650 11.124704 3.401640 8.674798 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709583 4.866107 6.793966 6.099942 6.965704 34 H 7.037269 6.422643 8.245258 7.725877 8.553189 35 H 6.208872 4.685972 7.148639 5.868603 7.006721 36 H 7.673284 6.362461 8.730098 7.598724 8.701647 37 H 6.500626 5.568181 7.600433 6.816560 7.742322 38 H 6.934377 5.214794 7.774879 6.282922 7.495165 39 H 8.815333 7.018249 9.696785 8.090652 9.378234 40 H 11.126211 10.208074 12.358852 11.536320 12.551054 41 H 11.224214 9.494971 12.156478 10.573948 11.864475 42 H 9.154319 8.433572 10.255837 9.616194 10.469755 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644648 8.103571 10.338575 8.912534 10.006129 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282742 3.277210 0.000000 34 H 9.915850 2.613038 1.778631 0.000000 35 H 8.253175 3.057151 4.231621 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540448 1.774279 37 H 9.057417 2.480725 4.851979 4.875152 1.772862 38 H 8.660191 4.038193 2.586020 3.467530 3.459954 39 H 10.528903 4.291891 4.529121 4.591823 3.529980 40 H 13.912165 4.480255 6.133129 4.639570 6.470639 41 H 13.013093 5.771303 6.598840 6.124998 5.566014 42 H 11.739055 4.899320 3.588776 2.548361 6.825079 43 H 6.630670 5.153877 4.677167 5.364093 5.908644 44 H 10.977112 6.968151 4.766739 5.188991 7.119655 45 H 4.581282 6.841827 5.931452 7.069518 6.667506 46 H 4.598915 5.560683 4.360181 5.905385 3.838093 47 H 2.670947 8.953420 7.691476 9.091739 8.164372 48 H 2.672875 8.037528 6.577147 8.241438 6.090513 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128706 4.680005 2.435971 0.000000 40 H 4.990798 6.172178 6.056492 4.945695 0.000000 41 H 4.505568 6.271614 4.790544 2.501493 4.290932 42 H 6.420799 7.176780 4.530115 5.371937 4.624074 43 H 6.813188 5.588184 6.670873 8.347799 9.325435 44 H 7.261054 8.340702 3.696197 4.694895 7.081781 45 H 7.979210 6.701715 7.471957 9.321991 11.165787 46 H 5.535906 4.965275 4.288094 5.996059 9.448515 47 H 9.713292 8.508969 8.810412 10.755611 13.263516 48 H 7.846785 7.236304 6.354720 8.060400 11.875634 41 42 43 44 45 41 H 0.000000 42 H 6.240426 0.000000 43 H 10.477866 7.589888 0.000000 44 H 5.812866 4.161989 9.319749 0.000000 45 H 11.661208 9.215393 2.264164 10.139472 0.000000 46 H 8.474609 7.866772 4.773334 7.333022 4.286455 47 H 13.207980 11.078408 4.708019 11.277680 2.455119 48 H 10.516634 10.006911 6.327838 8.855404 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992805417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2314 1849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3306 2880. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000000896 -0.000000712 2 9 0.000000124 -0.000000850 -0.000000221 3 9 -0.000000041 0.000000210 -0.000000075 4 8 -0.000000060 0.000000458 0.000000153 5 7 -0.000000091 -0.000000414 0.000000932 6 7 -0.000000019 -0.000000121 -0.000000453 7 7 -0.000000207 0.000000082 0.000001078 8 7 0.000000024 -0.000000354 0.000001700 9 7 -0.000000193 0.000001027 0.000000087 10 6 0.000000022 -0.000000041 0.000000024 11 6 0.000000105 -0.000000168 -0.000000540 12 6 -0.000000001 -0.000000494 0.000000380 13 6 -0.000000037 0.000000032 0.000000005 14 6 0.000000071 0.000000325 -0.000000902 15 6 0.000000105 -0.000000335 -0.000000551 16 6 0.000000090 -0.000000369 -0.000000112 17 6 -0.000000079 0.000000523 0.000000073 18 6 0.000000102 -0.000000310 -0.000000415 19 6 0.000000032 -0.000000333 -0.000000153 20 6 -0.000000063 0.000000591 0.000000052 21 6 -0.000000093 -0.000000641 0.000001235 22 6 0.000000168 -0.000000798 -0.000000534 23 6 0.000000010 0.000000153 -0.000000031 24 6 0.000000092 -0.000000021 -0.000000362 25 6 -0.000000280 -0.000000025 0.000001577 26 6 0.000000088 -0.000000300 -0.000000449 27 6 -0.000000064 0.000000539 -0.000000176 28 6 0.000000000 -0.000000054 -0.000000279 29 6 -0.000000153 0.000000805 -0.000000077 30 6 -0.000000078 0.000000525 -0.000000127 31 6 0.000000110 0.000000858 -0.000000139 32 1 0.000000146 -0.000000470 -0.000000678 33 1 0.000000024 -0.000000441 0.000000457 34 1 0.000000043 -0.000000841 0.000000296 35 1 0.000000013 0.000000647 -0.000000775 36 1 0.000000061 0.000000445 -0.000000934 37 1 0.000000127 0.000000228 -0.000001314 38 1 -0.000000119 0.000000476 0.000000549 39 1 -0.000000113 0.000000850 0.000000175 40 1 0.000000108 -0.000000667 -0.000000228 41 1 -0.000000125 0.000000959 0.000000140 42 1 -0.000000001 -0.000001038 0.000001112 43 1 0.000000197 -0.000001079 -0.000000650 44 1 -0.000000269 0.000000300 0.000001916 45 1 0.000000152 -0.000000695 -0.000000607 46 1 -0.000000077 0.000000714 -0.000000108 47 1 0.000000098 -0.000000208 -0.000000404 48 1 -0.000000142 0.000001216 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000061 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -3.18D-12 DEPred=-6.14D-11 R= 5.19D-02 Trust test= 5.19D-02 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.11848950D-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: 0.61945 0.38055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 0.00000 2.74266 R9 2.53483 0.00000 -0.00000 0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 -0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 -0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 -0.00000 0.00000 -0.00000 2.61572 R35 2.04524 0.00000 -0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 -0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 0.00000 -0.00000 0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 0.00000 -0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 -0.00000 -0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 0.00000 -0.00000 0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 0.00000 0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 0.00000 -0.00000 0.00000 -0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 -0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 -0.00000 0.00000 1.92121 A33 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 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1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 -0.00000 0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 -0.00000 0.00000 2.11093 A59 2.24837 0.00000 -0.00000 0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 -0.00000 0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 -0.00000 -0.00000 0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 -0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 -0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 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3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13647 -0.00000 -0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 -0.00000 0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.649972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739657 -1.759741 2.566666 2 9 0 -3.543444 -1.055009 1.754651 3 9 0 -7.013410 -1.082254 -1.381400 4 8 0 -0.862331 0.244475 -1.287216 5 7 0 -2.099021 2.037832 0.691477 6 7 0 1.536900 -1.035415 0.247051 7 7 0 -1.809549 2.731366 -0.433529 8 7 0 -3.459839 3.749821 0.707980 9 7 0 8.612169 1.017445 -1.643650 10 6 0 -1.548991 -0.227378 -0.153787 11 6 0 -0.892899 -1.582428 0.254267 12 6 0 -1.400882 0.801086 0.990613 13 6 0 -3.031320 -0.457730 -0.478490 14 6 0 -0.803450 -2.536946 -0.940212 15 6 0 0.470510 -1.411109 0.874468 16 6 0 -3.957856 -0.859281 0.478599 17 6 0 -3.517295 -0.278529 -1.772413 18 6 0 2.641096 -0.992003 1.073311 19 6 0 -5.295856 -1.076201 0.211077 20 6 0 -4.853220 -0.484084 -2.093817 21 6 0 -3.086809 2.660113 1.352022 22 6 0 2.395865 -1.350546 2.367409 23 6 0 -5.720542 -0.879301 -1.091543 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652978 3.745240 -0.378293 26 6 0 5.119439 -0.637657 1.247364 27 6 0 3.985952 -0.089353 -0.805797 28 6 0 6.322553 -0.229877 0.699568 29 6 0 5.185184 0.320058 -1.363215 30 6 0 6.361197 0.252948 -0.611900 31 6 0 7.606797 0.676030 -1.183740 32 1 0 -1.543584 -2.021501 1.015020 33 1 0 -0.341145 1.025303 1.121037 34 1 0 -1.805785 0.414225 1.924119 35 1 0 -0.140026 -2.123287 -1.698987 36 1 0 -1.788612 -2.697633 -1.382196 37 1 0 -0.408848 -3.503380 -0.619118 38 1 0 -1.035539 1.201910 -1.363743 39 1 0 -2.814127 0.022686 -2.538478 40 1 0 -5.978577 -1.386711 0.991360 41 1 0 -5.223751 -0.343250 -3.101748 42 1 0 -3.491572 2.291196 2.283628 43 1 0 3.081600 -1.391251 3.199721 44 1 0 -2.680971 4.504525 -1.146569 45 1 0 5.108602 -1.019403 2.261935 46 1 0 3.068353 -0.041281 -1.378718 47 1 0 7.236041 -0.286104 1.280158 48 1 0 5.216733 0.693712 -2.380212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415991 0.000000 3 F 8.726756 4.677202 0.000000 4 O 4.629866 4.257932 6.293239 0.000000 5 N 5.098626 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299352 8.704128 3.122243 4.781452 7 N 5.972409 4.704377 6.520915 2.794751 1.352932 8 N 7.172570 4.918222 6.351561 4.797427 2.187009 9 N 9.349650 12.790717 15.768203 9.512658 11.010158 10 C 3.871293 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691028 2.935884 6.377608 2.405901 1.451351 13 C 5.018812 2.367685 4.130656 2.419017 2.909610 14 C 3.909402 4.118979 6.393307 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031551 4.304784 16 C 5.218954 1.355860 3.584093 3.730771 3.448746 17 C 6.256456 3.611618 3.608557 2.749143 3.667123 18 C 2.536731 6.222277 9.962090 4.401701 5.638653 19 C 6.514864 2.335384 2.342224 4.862635 4.488623 20 C 7.391054 4.105140 2.351971 4.136255 4.658705 21 C 5.970956 3.764673 6.074134 4.212978 1.341372 22 C 1.717605 5.978144 10.132127 5.149390 5.873146 23 C 7.476085 3.587680 1.340416 4.990329 4.980386 24 C 3.983939 7.597602 11.121871 5.186148 6.576426 25 C 7.105461 5.327736 6.582119 4.035828 2.089622 26 C 4.709789 8.687753 12.422322 6.556205 7.718381 27 C 4.970124 8.011254 11.059075 4.883549 6.617676 28 C 6.082373 9.956503 13.524234 7.469597 8.721553 29 C 6.287466 9.370210 12.278946 6.048465 7.760937 30 C 6.764311 10.267094 13.463098 7.255031 8.744134 31 C 8.194884 11.660124 14.726883 8.480747 9.978669 32 H 2.772961 2.341068 6.045164 3.301370 4.109911 33 H 3.318802 3.870902 7.431225 2.584765 2.073611 34 H 3.408559 2.281847 6.347067 3.351357 2.059488 35 H 4.370561 4.965087 6.959024 2.509498 5.183328 36 H 4.781767 3.951893 5.468817 3.085939 5.178909 37 H 3.809010 4.631953 7.075533 3.833852 5.939644 38 H 5.231713 4.594307 6.399427 0.975981 2.460424 39 H 6.470620 4.486010 4.493740 2.329025 3.873603 40 H 6.910529 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460957 42 H 5.864598 3.388155 6.100486 4.883943 2.130337 43 H 2.453821 6.789145 11.090148 6.193770 6.699905 44 H 8.045486 6.330036 7.073703 4.634141 3.130760 45 H 4.441693 8.666978 12.657844 7.060163 7.985164 46 H 4.893055 7.386576 10.135363 3.942119 5.942236 47 H 6.784520 10.817285 14.517734 8.512141 9.637977 48 H 7.108814 9.843568 12.398713 6.192857 8.047496 6 7 8 9 10 6 N 0.000000 7 N 5.084344 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630809 12.598786 0.000000 10 C 3.215015 2.983340 4.495787 10.344972 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543471 2.433346 3.607524 10.356029 1.545744 13 C 4.661412 3.415418 4.392587 11.794260 1.534859 14 C 3.023479 5.387400 7.021138 10.088727 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282517 4.641601 12.885323 2.569405 17 C 5.495089 3.710591 4.731095 12.199181 2.548880 18 C 1.379797 5.995189 7.735618 6.861010 4.432523 19 C 6.832973 5.202636 5.187327 14.186491 3.859096 20 C 6.827684 4.728595 5.264744 13.556325 3.840253 21 C 6.021343 2.196512 1.319623 12.187636 3.601381 22 C 2.309339 6.495596 7.940826 7.767780 4.814543 23 C 7.381509 5.363373 5.456907 14.468209 4.325069 24 C 2.456619 6.692315 8.566931 5.386746 5.534372 25 C 6.387550 1.319986 1.353158 11.659567 4.129272 26 C 3.740778 7.885847 9.651161 4.826644 6.826384 27 C 2.828671 6.456227 8.512966 4.829998 5.574923 28 C 4.874028 8.728342 10.560932 3.505542 7.917666 29 C 4.211916 7.456877 9.528355 3.508449 6.863783 30 C 5.066707 8.540226 10.508233 2.591493 7.937988 31 C 6.466827 9.667201 11.640328 1.157089 9.257721 32 H 3.324383 4.975820 6.088881 10.928999 2.141265 33 H 2.921894 2.735606 4.161715 9.370452 2.157146 34 H 4.010930 3.305702 3.916771 11.028446 2.189815 35 H 2.789733 5.287377 7.162964 9.298826 2.822641 36 H 4.059118 5.511301 6.980795 11.047461 2.769218 37 H 3.259913 6.392845 7.979892 10.142301 3.499807 38 H 3.770640 1.950288 4.081804 9.653530 1.941776 39 H 5.273536 3.574484 4.984774 11.504369 2.711061 40 H 7.560410 6.030727 5.727854 15.020423 4.719814 41 H 7.576275 5.313138 5.863331 13.978920 4.712511 42 H 6.363923 3.225817 2.147385 12.788530 4.007222 43 H 3.351265 7.356617 8.685035 7.736100 5.834637 44 H 7.100954 2.100451 2.148387 11.829701 4.965673 45 H 4.100862 8.318330 9.928669 5.628261 7.126469 46 H 2.444744 5.689893 7.832245 5.650220 4.780686 47 H 5.840290 9.688372 11.446307 3.484483 8.901485 48 H 4.840823 7.570353 9.703590 3.489457 7.181950 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844198 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422623 5.905069 4.278555 2.219603 19 C 4.432173 4.393484 2.446658 4.862197 5.814054 20 C 4.733286 4.804582 2.435015 4.684622 6.165403 21 C 4.900761 2.535537 3.615909 6.121886 5.427469 22 C 3.916007 4.576065 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191193 6.517449 24 C 4.939407 5.530789 7.036631 5.330404 3.584172 25 C 5.646420 3.479898 4.221153 6.572851 6.157395 26 C 6.166607 6.682102 8.333415 6.593436 4.727560 27 C 5.211161 5.747865 7.034553 5.380256 4.114445 28 C 7.354621 7.797375 9.430519 7.667554 5.972631 29 C 6.571057 7.010575 8.300520 6.648695 5.498392 30 C 7.532646 7.944707 9.420310 7.695679 6.299093 31 C 8.911415 9.267239 10.721581 9.006374 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758331 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168413 3.552925 1.089489 2.739092 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769919 3.755747 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642335 6.450192 41 H 5.617354 5.715877 3.420722 5.387355 7.026750 42 H 5.086882 2.874596 3.923993 6.397663 5.602757 43 H 4.950646 5.457027 7.195032 5.791829 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353404 6.877778 8.607191 6.892681 4.856995 46 H 4.553383 5.128097 6.179794 4.627255 3.701630 47 H 8.295335 8.709895 10.418301 8.638852 6.870417 48 H 7.031991 7.427437 8.542409 6.982361 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729307 4.310805 6.798862 4.487949 4.987985 22 C 6.646706 7.297452 1.365057 7.992972 8.555848 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798465 1.474481 9.249583 9.165304 25 C 4.861953 4.345266 7.250920 5.529779 5.066682 26 C 9.112485 9.156484 2.509589 10.475905 10.518603 27 C 8.083721 7.567619 2.480818 9.389349 8.941240 28 C 10.302028 10.145722 3.778048 11.659431 11.522393 29 C 9.400973 8.732634 3.759061 10.690189 10.097029 30 C 10.435952 9.960616 4.269541 11.761412 11.335892 31 C 11.783961 11.180480 5.703928 13.095582 12.546957 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600772 5.458343 5.742156 34 H 2.888383 4.132013 4.740897 4.163710 5.122268 35 H 4.573337 3.848957 4.086574 5.597082 5.005705 36 H 3.398192 2.998779 5.344250 4.179512 3.846820 37 H 4.559791 4.625170 4.298080 5.519354 5.571655 38 H 4.022769 2.918532 4.926473 5.081353 4.236776 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393704 1.083075 42 H 3.660745 4.801627 7.060728 4.346293 5.358945 43 H 7.565807 8.337007 2.207954 8.900170 9.581538 44 H 5.748219 4.895787 7.966435 6.310731 5.522877 45 H 9.241568 9.551490 2.739007 10.604810 10.885635 46 H 7.313437 6.601670 2.664370 8.576626 7.966101 47 H 11.237186 11.178215 4.653450 12.602208 12.552814 48 H 9.734355 8.808969 4.626269 10.970958 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868486 0.000000 23 C 5.043314 8.835297 0.000000 24 C 7.775660 2.538227 9.791867 0.000000 25 C 2.087990 7.680932 5.595092 7.925374 0.000000 26 C 8.844701 3.029945 11.092072 1.398755 9.069896 27 C 7.889214 3.766725 9.742777 1.398227 7.678688 28 C 9.864777 4.410949 12.192866 2.419302 9.875399 29 C 9.015222 4.948613 10.974841 2.418631 8.610385 30 C 9.945664 5.212613 12.144154 2.795255 9.669851 31 C 11.167805 6.623555 13.418104 4.229659 10.739263 32 H 4.940913 4.218814 4.815518 5.690457 6.035510 33 H 3.203846 3.832665 6.120534 4.605623 3.871772 34 H 2.648081 4.578732 5.108106 5.994938 4.136968 35 H 6.393208 4.854220 5.749666 4.886784 6.519108 36 H 6.153593 5.777892 4.341761 6.391555 6.577656 37 H 7.003250 4.628224 5.943322 5.360818 7.591878 38 H 3.702627 5.675479 5.133692 5.598719 3.171080 39 H 4.708117 7.286804 3.369636 7.427935 4.306945 40 H 4.986902 8.486819 2.159289 9.959132 6.266776 41 H 5.781244 9.433179 2.138943 9.846518 5.544532 42 H 1.080659 6.923237 5.139274 8.155106 3.146953 43 H 7.607681 1.079181 9.805852 2.942458 8.489471 44 H 3.132015 8.509063 6.182848 8.500621 1.080530 45 H 9.029482 2.734908 11.337363 2.159061 9.482339 46 H 7.255376 4.024908 8.833427 2.140989 6.933413 47 H 10.735296 5.073702 13.185215 3.402323 10.807168 48 H 9.313706 5.888650 11.124704 3.401640 8.674783 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073756 7.511006 8.384840 33 H 5.709586 4.866098 6.793967 6.099933 6.965701 34 H 7.037271 6.422636 8.245258 7.725871 8.553186 35 H 6.208869 4.685976 7.148637 5.868606 7.006722 36 H 7.673282 6.362464 8.730096 7.598727 8.701648 37 H 6.500621 5.568186 7.600429 6.816565 7.742323 38 H 6.934381 5.214790 7.774882 6.282918 7.495165 39 H 8.815335 7.018249 9.696787 8.090653 9.378235 40 H 11.126211 10.208072 12.358852 11.536318 12.551053 41 H 11.224216 9.494972 12.156480 10.573949 11.864477 42 H 9.154318 8.433560 10.255833 9.616182 10.469747 43 H 2.921025 4.307779 4.254801 5.307921 5.290330 44 H 9.644654 8.103562 10.338580 8.912525 10.006127 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282739 3.277211 0.000000 34 H 9.915847 2.613039 1.778631 0.000000 35 H 8.253176 3.057151 4.231620 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540449 1.774279 37 H 9.057418 2.480725 4.851978 4.875153 1.772862 38 H 8.660191 4.038193 2.586021 3.467530 3.459952 39 H 10.528904 4.291891 4.529121 4.591822 3.529981 40 H 13.912165 4.480254 6.133129 4.639569 6.470640 41 H 13.013095 5.771302 6.598840 6.124998 5.566016 42 H 11.739046 4.899324 3.588774 2.548361 6.825082 43 H 6.630670 5.153878 4.677162 5.364088 5.908645 44 H 10.977109 6.968151 4.766740 5.188991 7.119654 45 H 4.581282 6.841825 5.931460 7.069523 6.667500 46 H 4.598915 5.560685 4.360166 5.905374 3.838101 47 H 2.670947 8.953419 7.691479 9.091742 8.164369 48 H 2.672875 8.037529 6.577135 8.241429 6.090519 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804890 0.000000 39 H 3.128706 4.680006 2.435970 0.000000 40 H 4.990800 6.172180 6.056492 4.945695 0.000000 41 H 4.505569 6.271616 4.790543 2.501493 4.290932 42 H 6.420806 7.176784 4.530117 5.371943 4.624084 43 H 6.813190 5.588188 6.670871 8.347799 9.325432 44 H 7.261054 8.340701 3.696198 4.694894 7.081780 45 H 7.979205 6.701706 7.471964 9.321993 11.165787 46 H 5.535912 4.965285 4.288086 5.996058 9.448513 47 H 9.713288 8.508963 8.810416 10.755613 13.263516 48 H 7.846790 7.236312 6.354714 8.060400 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240434 0.000000 43 H 10.477866 7.589877 0.000000 44 H 5.812864 4.161989 9.319745 0.000000 45 H 11.661209 9.215397 2.264167 10.139484 0.000000 46 H 8.474610 7.866756 4.773332 7.333006 4.286454 47 H 13.207982 11.078408 4.708020 11.277689 2.455119 48 H 10.516635 10.006895 6.327836 8.855389 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993625735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1783. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1636 1441. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000001032 -0.000000701 2 9 0.000000112 -0.000000849 -0.000000229 3 9 -0.000000012 0.000000198 -0.000000074 4 8 -0.000000083 0.000000430 0.000000136 5 7 -0.000000060 -0.000000409 0.000000902 6 7 0.000000060 -0.000000004 -0.000000443 7 7 -0.000000071 0.000000113 0.000001211 8 7 -0.000000291 -0.000000442 0.000001588 9 7 -0.000000058 0.000001036 0.000000008 10 6 0.000000015 -0.000000029 0.000000044 11 6 0.000000073 -0.000000150 -0.000000464 12 6 0.000000017 -0.000000467 0.000000433 13 6 0.000000020 0.000000051 -0.000000040 14 6 0.000000090 0.000000310 -0.000000915 15 6 0.000000077 -0.000000287 -0.000000499 16 6 0.000000028 -0.000000382 -0.000000067 17 6 -0.000000084 0.000000518 0.000000070 18 6 0.000000102 -0.000000280 -0.000000518 19 6 0.000000081 -0.000000338 -0.000000123 20 6 -0.000000089 0.000000583 0.000000075 21 6 -0.000000036 -0.000000650 0.000001185 22 6 0.000000146 -0.000000824 -0.000000601 23 6 0.000000008 0.000000170 -0.000000077 24 6 0.000000020 -0.000000004 -0.000000372 25 6 -0.000000182 0.000000016 0.000001699 26 6 0.000000102 -0.000000222 -0.000000397 27 6 -0.000000013 0.000000463 -0.000000229 28 6 0.000000072 0.000000036 -0.000000320 29 6 -0.000000059 0.000000742 -0.000000081 30 6 -0.000000014 0.000000535 -0.000000192 31 6 -0.000000256 0.000000775 0.000000049 32 1 0.000000156 -0.000000449 -0.000000702 33 1 -0.000000023 -0.000000459 0.000000454 34 1 0.000000068 -0.000000835 0.000000262 35 1 0.000000019 0.000000642 -0.000000793 36 1 0.000000066 0.000000455 -0.000000923 37 1 0.000000119 0.000000226 -0.000001301 38 1 -0.000000125 0.000000500 0.000000546 39 1 -0.000000116 0.000000850 0.000000168 40 1 0.000000103 -0.000000670 -0.000000233 41 1 -0.000000129 0.000000955 0.000000131 42 1 -0.000000008 -0.000001046 0.000001056 43 1 0.000000226 -0.000001123 -0.000000616 44 1 -0.000000257 0.000000312 0.000001906 45 1 0.000000146 -0.000000605 -0.000000580 46 1 -0.000000036 0.000000656 -0.000000117 47 1 0.000000052 -0.000000145 -0.000000381 48 1 -0.000000153 0.000001129 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000041 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= -2.32D-11 DEPred=-1.65D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.86753530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60832 0.39168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 -0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 -0.00000 0.00000 -0.00000 2.53302 R5 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 0.00000 -0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 -0.00000 0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 -0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 -0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 -0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R27 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 -0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 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-3.13960 D115 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 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 0.000003 0.000004 YES Predicted change in Energy=-4.605500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739658 -1.759744 2.566665 2 9 0 -3.543445 -1.055010 1.754650 3 9 0 -7.013409 -1.082254 -1.381402 4 8 0 -0.862331 0.244476 -1.287215 5 7 0 -2.099021 2.037832 0.691479 6 7 0 1.536900 -1.035415 0.247051 7 7 0 -1.809548 2.731367 -0.433527 8 7 0 -3.459841 3.749821 0.707981 9 7 0 8.612169 1.017444 -1.643652 10 6 0 -1.548991 -0.227378 -0.153786 11 6 0 -0.892899 -1.582428 0.254267 12 6 0 -1.400883 0.801086 0.990614 13 6 0 -3.031320 -0.457729 -0.478490 14 6 0 -0.803451 -2.536946 -0.940212 15 6 0 0.470510 -1.411109 0.874468 16 6 0 -3.957856 -0.859282 0.478598 17 6 0 -3.517295 -0.278528 -1.772414 18 6 0 2.641097 -0.992003 1.073311 19 6 0 -5.295856 -1.076201 0.211076 20 6 0 -4.853220 -0.484082 -2.093818 21 6 0 -3.086810 2.660112 1.352023 22 6 0 2.395865 -1.350548 2.367408 23 6 0 -5.720542 -0.879300 -1.091544 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652977 3.745241 -0.378291 26 6 0 5.119438 -0.637652 1.247365 27 6 0 3.985953 -0.089358 -0.805799 28 6 0 6.322553 -0.229872 0.699569 29 6 0 5.185185 0.320052 -1.363217 30 6 0 6.361197 0.252948 -0.611901 31 6 0 7.606796 0.676029 -1.183741 32 1 0 -1.543584 -2.021501 1.015020 33 1 0 -0.341146 1.025302 1.121039 34 1 0 -1.805786 0.414224 1.924120 35 1 0 -0.140026 -2.123287 -1.698987 36 1 0 -1.788613 -2.697632 -1.382196 37 1 0 -0.408849 -3.503380 -0.619117 38 1 0 -1.035539 1.201911 -1.363742 39 1 0 -2.814127 0.022688 -2.538478 40 1 0 -5.978577 -1.386712 0.991358 41 1 0 -5.223750 -0.343249 -3.101749 42 1 0 -3.491575 2.291194 2.283628 43 1 0 3.081601 -1.391255 3.199720 44 1 0 -2.680970 4.504527 -1.146566 45 1 0 5.108601 -1.019393 2.261938 46 1 0 3.068354 -0.041289 -1.378721 47 1 0 7.236040 -0.286095 1.280161 48 1 0 5.216735 0.693703 -2.380216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415992 0.000000 3 F 8.726757 4.677202 0.000000 4 O 4.629866 4.257932 6.293239 0.000000 5 N 5.098627 3.575243 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704128 3.122242 4.781451 7 N 5.972410 4.704378 6.520916 2.794751 1.352932 8 N 7.172573 4.918222 6.351560 4.797427 2.187009 9 N 9.349650 12.790718 15.768202 9.512658 11.010159 10 C 3.871294 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840854 12 C 3.691030 2.935884 6.377608 2.405901 1.451351 13 C 5.018813 2.367685 4.130656 2.419017 2.909610 14 C 3.909401 4.118978 6.393306 2.803602 5.026878 15 C 1.748576 4.124725 7.823435 3.031550 4.304784 16 C 5.218955 1.355860 3.584093 3.730771 3.448746 17 C 6.256457 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222278 9.962091 4.401700 5.638653 19 C 6.514865 2.335384 2.342224 4.862635 4.488623 20 C 7.391055 4.105140 2.351971 4.136254 4.658705 21 C 5.970958 3.764673 6.074133 4.212978 1.341372 22 C 1.717605 5.978145 10.132128 5.149390 5.873147 23 C 7.476086 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597603 11.121871 5.186147 6.576427 25 C 7.105462 5.327737 6.582120 4.035829 2.089622 26 C 4.709789 8.687754 12.422322 6.556203 7.718379 27 C 4.970124 8.011255 11.059075 4.883550 6.617680 28 C 6.082373 9.956503 13.524233 7.469596 8.721551 29 C 6.287466 9.370212 12.278945 6.048465 7.760940 30 C 6.764311 10.267095 13.463097 7.255031 8.744135 31 C 8.194884 11.660125 14.726882 8.480746 9.978670 32 H 2.772961 2.341068 6.045165 3.301370 4.109911 33 H 3.318803 3.870902 7.431225 2.584765 2.073611 34 H 3.408561 2.281847 6.347067 3.351357 2.059488 35 H 4.370560 4.965087 6.959024 2.509499 5.183329 36 H 4.781766 3.951892 5.468816 3.085939 5.178909 37 H 3.809009 4.631952 7.075532 3.833853 5.939644 38 H 5.231713 4.594307 6.399427 0.975981 2.460424 39 H 6.470621 4.486010 4.493740 2.329025 3.873603 40 H 6.910530 2.573424 2.606446 5.833408 5.183472 41 H 8.348629 5.187932 2.590097 4.760245 5.460956 42 H 5.864600 3.388154 6.100485 4.883943 2.130337 43 H 2.453821 6.789147 11.090149 6.193771 6.699907 44 H 8.045487 6.330037 7.073704 4.634141 3.130760 45 H 4.441693 8.666978 12.657844 7.060161 7.985160 46 H 4.893055 7.386578 10.135363 3.942121 5.942242 47 H 6.784520 10.817285 14.517734 8.512140 9.637974 48 H 7.108815 9.843569 12.398713 6.192858 8.047501 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630809 12.598788 0.000000 10 C 3.215014 2.983340 4.495786 10.344972 0.000000 11 C 2.490622 4.463422 5.935311 10.035325 1.559848 12 C 3.543471 2.433346 3.607524 10.356030 1.545744 13 C 4.661412 3.415419 4.392587 11.794260 1.534859 14 C 3.023480 5.387401 7.021138 10.088726 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502452 4.282518 4.641601 12.885323 2.569405 17 C 5.495088 3.710592 4.731094 12.199180 2.548880 18 C 1.379797 5.995188 7.735618 6.861010 4.432523 19 C 6.832973 5.202638 5.187326 14.186491 3.859096 20 C 6.827683 4.728596 5.264743 13.556324 3.840253 21 C 6.021343 2.196512 1.319623 12.187638 3.601381 22 C 2.309339 6.495596 7.940828 7.767780 4.814543 23 C 7.381508 5.363374 5.456906 14.468208 4.325069 24 C 2.456619 6.692314 8.566932 5.386746 5.534372 25 C 6.387549 1.319986 1.353158 11.659568 4.129272 26 C 3.740779 7.885844 9.651159 4.826643 6.826383 27 C 2.828670 6.456230 8.512970 4.829998 5.574924 28 C 4.874028 8.728339 10.560930 3.505542 7.917666 29 C 4.211916 7.456879 9.528360 3.508449 6.863784 30 C 5.066707 8.540225 10.508234 2.591493 7.937989 31 C 6.466827 9.667201 11.640329 1.157089 9.257721 32 H 3.324383 4.975820 6.088880 10.928999 2.141265 33 H 2.921894 2.735605 4.161715 9.370454 2.157146 34 H 4.010930 3.305702 3.916771 11.028447 2.189815 35 H 2.789733 5.287378 7.162965 9.298826 2.822641 36 H 4.059119 5.511302 6.980794 11.047461 2.769217 37 H 3.259914 6.392846 7.979891 10.142302 3.499807 38 H 3.770639 1.950289 4.081803 9.653529 1.941776 39 H 5.273536 3.574485 4.984773 11.504368 2.711061 40 H 7.560410 6.030728 5.727854 15.020423 4.719814 41 H 7.576275 5.313139 5.863329 13.978919 4.712511 42 H 6.363924 3.225817 2.147385 12.788532 4.007221 43 H 3.351265 7.356618 8.685038 7.736101 5.834638 44 H 7.100953 2.100451 2.148387 11.829700 4.965673 45 H 4.100863 8.318324 9.928664 5.628261 7.126468 46 H 2.444744 5.689899 7.832252 5.650219 4.780688 47 H 5.840291 9.688367 11.446304 3.484483 8.901485 48 H 4.840823 7.570358 9.703596 3.489457 7.181952 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082163 0.000000 15 C 1.507609 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480139 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422624 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862196 5.814055 20 C 4.733287 4.804582 2.435015 4.684622 6.165403 21 C 4.900761 2.535537 3.615908 6.121886 5.427470 22 C 3.916007 4.576066 6.192786 4.752212 2.437116 23 C 5.060803 5.081194 2.790246 5.191192 6.517449 24 C 4.939407 5.530789 7.036631 5.330404 3.584172 25 C 5.646420 3.479898 4.221154 6.572851 6.157395 26 C 6.166607 6.682101 8.333415 6.593438 4.727560 27 C 5.211161 5.747868 7.034554 5.380255 4.114445 28 C 7.354621 7.797374 9.430518 7.667555 5.972631 29 C 6.571057 7.010578 8.300520 6.648694 5.498392 30 C 7.532646 7.944708 9.420309 7.695679 6.299093 31 C 8.911415 9.267240 10.721581 9.006374 7.714853 32 H 1.093124 2.826297 2.624750 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141509 2.579861 34 H 2.758331 1.088596 2.834567 4.233022 3.100828 35 H 2.162070 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442573 37 H 2.164986 4.701467 4.021582 1.092157 2.716922 38 H 3.223483 2.416015 2.742484 3.769920 3.755747 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642334 6.450192 41 H 5.617355 5.715877 3.420722 5.387355 7.026750 42 H 5.086882 2.874596 3.923991 6.397663 5.602758 43 H 4.950646 5.457029 7.195033 5.791828 3.496425 44 H 6.496964 4.463366 5.019268 7.290404 7.000796 45 H 6.353405 6.877775 8.607190 6.892683 4.856995 46 H 4.553382 5.128102 6.179795 4.627253 3.701630 47 H 8.295335 8.709893 10.418300 8.638854 6.870418 48 H 7.031991 7.427441 8.542409 6.982359 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729306 4.310804 6.798863 4.487949 4.987984 22 C 6.646707 7.297452 1.365057 7.992973 8.555848 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898365 7.798465 1.474481 9.249583 9.165303 25 C 4.861954 4.345266 7.250920 5.529780 5.066683 26 C 9.112485 9.156483 2.509589 10.475905 10.518602 27 C 8.083722 7.567619 2.480818 9.389349 8.941240 28 C 10.302028 10.145722 3.778048 11.659431 11.522392 29 C 9.400974 8.732634 3.759061 10.690189 10.097028 30 C 10.435952 9.960615 4.269541 11.761412 11.335891 31 C 11.783961 11.180479 5.703927 13.095582 12.546956 32 H 2.732620 3.834485 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600773 5.458343 5.742156 34 H 2.888383 4.132013 4.740898 4.163709 5.122268 35 H 4.573337 3.848957 4.086574 5.597081 5.005704 36 H 3.398191 2.998779 5.344250 4.179511 3.846820 37 H 4.559790 4.625170 4.298081 5.519354 5.571654 38 H 4.022769 2.918532 4.926472 5.081353 4.236776 39 H 3.344957 1.082604 6.620731 3.863494 2.147659 40 H 2.150446 3.863213 8.629095 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660744 4.801625 7.060730 4.346292 5.358943 43 H 7.565808 8.337007 2.207954 8.900171 9.581539 44 H 5.748220 4.895788 7.966435 6.310732 5.522877 45 H 9.241568 9.551489 2.739007 10.604810 10.885634 46 H 7.313438 6.601670 2.664370 8.576626 7.966101 47 H 11.237186 11.178214 4.653450 12.602208 12.552813 48 H 9.734356 8.808968 4.626269 10.970958 10.142642 21 22 23 24 25 21 C 0.000000 22 C 6.868488 0.000000 23 C 5.043313 8.835298 0.000000 24 C 7.775661 2.538227 9.791867 0.000000 25 C 2.087989 7.680933 5.595093 7.925373 0.000000 26 C 8.844700 3.029945 11.092072 1.398755 9.069892 27 C 7.889218 3.766726 9.742777 1.398227 7.678692 28 C 9.864776 4.410949 12.192866 2.419302 9.875396 29 C 9.015226 4.948613 10.974841 2.418631 8.610388 30 C 9.945666 5.212613 12.144153 2.795255 9.669851 31 C 11.167807 6.623555 13.418103 4.229659 10.739263 32 H 4.940913 4.218814 4.815518 5.690457 6.035510 33 H 3.203846 3.832666 6.120534 4.605624 3.871772 34 H 2.648081 4.578733 5.108106 5.994940 4.136968 35 H 6.393208 4.854219 5.749665 4.886784 6.519109 36 H 6.153592 5.777891 4.341760 6.391555 6.577656 37 H 7.003250 4.628223 5.943321 5.360818 7.591878 38 H 3.702626 5.675479 5.133692 5.598718 3.171080 39 H 4.708116 7.286804 3.369636 7.427934 4.306946 40 H 4.986901 8.486820 2.159289 9.959132 6.266777 41 H 5.781243 9.433179 2.138943 9.846517 5.544532 42 H 1.080659 6.923240 5.139272 8.155107 3.146952 43 H 7.607684 1.079181 9.805853 2.942459 8.489472 44 H 3.132014 8.509064 6.182849 8.500620 1.080530 45 H 9.029478 2.734908 11.337363 2.159061 9.482333 46 H 7.255383 4.024908 8.833427 2.140989 6.933420 47 H 10.735294 5.073702 13.185215 3.402323 10.807164 48 H 9.313712 5.888650 11.124704 3.401640 8.674788 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809176 6.133868 8.073757 7.511006 8.384840 33 H 5.709584 4.866102 6.793966 6.099937 6.965702 34 H 7.037270 6.422639 8.245258 7.725874 8.553188 35 H 6.208870 4.685974 7.148638 5.868605 7.006722 36 H 7.673283 6.362463 8.730097 7.598726 8.701648 37 H 6.500624 5.568185 7.600432 6.816563 7.742323 38 H 6.934379 5.214792 7.774880 6.282919 7.495165 39 H 8.815334 7.018248 9.696785 8.090652 9.378234 40 H 11.126211 10.208073 12.358852 11.536319 12.551054 41 H 11.224215 9.494971 12.156479 10.573949 11.864476 42 H 9.154317 8.433564 10.255833 9.616186 10.469749 43 H 2.921025 4.307780 4.254801 5.307921 5.290331 44 H 9.644650 8.103564 10.338577 8.912528 10.006127 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282740 3.277210 0.000000 34 H 9.915849 2.613038 1.778631 0.000000 35 H 8.253176 3.057151 4.231621 4.726587 0.000000 36 H 9.984723 2.502766 4.713978 4.540448 1.774279 37 H 9.057419 2.480725 4.851978 4.875153 1.772862 38 H 8.660191 4.038193 2.586021 3.467530 3.459953 39 H 10.528903 4.291892 4.529121 4.591822 3.529981 40 H 13.912165 4.480255 6.133129 4.639569 6.470640 41 H 13.013094 5.771303 6.598840 6.124998 5.566015 42 H 11.739048 4.899323 3.588774 2.548361 6.825082 43 H 6.630670 5.153878 4.677163 5.364090 5.908645 44 H 10.977108 6.968151 4.766740 5.188991 7.119655 45 H 4.581282 6.841826 5.931456 7.069521 6.667503 46 H 4.598915 5.560684 4.360173 5.905379 3.838097 47 H 2.670947 8.953420 7.691477 9.091741 8.164370 48 H 2.672875 8.037528 6.577140 8.241433 6.090517 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971637 4.804891 0.000000 39 H 3.128707 4.680006 2.435970 0.000000 40 H 4.990799 6.172178 6.056492 4.945695 0.000000 41 H 4.505569 6.271616 4.790543 2.501493 4.290932 42 H 6.420804 7.176783 4.530116 5.371942 4.624082 43 H 6.813189 5.588187 6.670872 8.347799 9.325434 44 H 7.261055 8.340702 3.696198 4.694894 7.081781 45 H 7.979207 6.701710 7.471961 9.321992 11.165788 46 H 5.535910 4.965281 4.288089 5.996058 9.448514 47 H 9.713290 8.508966 8.810414 10.755612 13.263516 48 H 7.846788 7.236309 6.354716 8.060400 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240432 0.000000 43 H 10.477866 7.589881 0.000000 44 H 5.812865 4.161989 9.319746 0.000000 45 H 11.661208 9.215393 2.264165 10.139477 0.000000 46 H 8.474609 7.866762 4.773333 7.333012 4.286455 47 H 13.207981 11.078406 4.708019 11.277683 2.455119 48 H 10.516634 10.006901 6.327837 8.855394 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992947432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2386 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2457 954. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000000969 -0.000000694 2 9 0.000000124 -0.000000844 -0.000000223 3 9 -0.000000026 0.000000203 -0.000000071 4 8 -0.000000074 0.000000449 0.000000153 5 7 -0.000000081 -0.000000367 0.000000927 6 7 0.000000024 -0.000000036 -0.000000441 7 7 -0.000000132 0.000000094 0.000001183 8 7 -0.000000147 -0.000000432 0.000001645 9 7 -0.000000061 0.000001058 0.000000021 10 6 0.000000000 -0.000000024 0.000000034 11 6 0.000000090 -0.000000144 -0.000000519 12 6 0.000000005 -0.000000459 0.000000413 13 6 -0.000000006 0.000000041 -0.000000017 14 6 0.000000072 0.000000323 -0.000000910 15 6 0.000000123 -0.000000314 -0.000000528 16 6 0.000000061 -0.000000376 -0.000000106 17 6 -0.000000069 0.000000516 0.000000083 18 6 0.000000079 -0.000000307 -0.000000479 19 6 0.000000051 -0.000000330 -0.000000144 20 6 -0.000000078 0.000000580 0.000000064 21 6 -0.000000053 -0.000000683 0.000001211 22 6 0.000000159 -0.000000817 -0.000000564 23 6 0.000000005 0.000000159 -0.000000047 24 6 0.000000043 -0.000000014 -0.000000372 25 6 -0.000000211 -0.000000005 0.000001601 26 6 0.000000143 -0.000000268 -0.000000432 27 6 -0.000000014 0.000000532 -0.000000221 28 6 0.000000057 0.000000046 -0.000000461 29 6 0.000000031 0.000000780 0.000000002 30 6 0.000000022 0.000000555 -0.000000186 31 6 -0.000000347 0.000000715 0.000000077 32 1 0.000000139 -0.000000466 -0.000000687 33 1 -0.000000006 -0.000000453 0.000000450 34 1 0.000000062 -0.000000832 0.000000275 35 1 0.000000017 0.000000647 -0.000000782 36 1 0.000000060 0.000000449 -0.000000931 37 1 0.000000129 0.000000219 -0.000001306 38 1 -0.000000116 0.000000481 0.000000548 39 1 -0.000000119 0.000000845 0.000000172 40 1 0.000000105 -0.000000665 -0.000000233 41 1 -0.000000126 0.000000954 0.000000136 42 1 -0.000000008 -0.000001047 0.000001080 43 1 0.000000211 -0.000001104 -0.000000633 44 1 -0.000000266 0.000000313 0.000001904 45 1 0.000000141 -0.000000666 -0.000000584 46 1 -0.000000070 0.000000685 -0.000000107 47 1 0.000000038 -0.000000188 -0.000000401 48 1 -0.000000164 0.000001164 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000032 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= 9.55D-12 DEPred=-4.61D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.50733705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 -0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 -0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 -0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 -0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 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2.07777 A40 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 -0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 -0.00000 0.00000 0.00000 0.00000 3.12449 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 0.00000 0.00000 -0.00000 -0.00000 3.13123 D5 -2.79978 -0.00000 0.00000 -0.00000 -0.00000 -2.79978 D6 -0.71854 0.00000 0.00000 -0.00000 -0.00000 -0.71854 D7 1.40387 0.00000 0.00000 -0.00000 -0.00000 1.40387 D8 3.11045 -0.00000 0.00000 0.00000 0.00000 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99010 0.00000 0.00000 0.00000 0.00000 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0.00000 1.14869 D48 -3.08334 0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 0.00000 0.00000 0.00000 0.00000 0.06541 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 -0.00000 0.00000 -0.00000 -0.00000 2.17369 D54 1.12245 0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 0.00000 0.00000 -0.00000 -0.00000 -1.02952 D63 1.94783 0.00000 0.00000 -0.00000 -0.00000 1.94783 D64 -1.22013 0.00000 0.00000 -0.00000 -0.00000 -1.22014 D65 -2.15826 0.00000 0.00000 -0.00001 -0.00001 -2.15827 D66 0.95696 0.00000 0.00000 -0.00000 -0.00000 0.95696 D67 -0.09072 0.00000 0.00000 -0.00000 -0.00000 -0.09073 D68 3.02450 0.00000 0.00000 -0.00000 -0.00000 3.02450 D69 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02256 0.00000 0.00000 0.00002 0.00002 -3.02254 D90 0.11999 0.00000 0.00000 0.00002 0.00002 0.12001 D91 0.12574 0.00000 0.00000 0.00002 0.00002 0.12576 D92 -3.01490 0.00000 0.00000 0.00002 0.00002 -3.01488 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D102 0.01527 0.00000 0.00000 0.00000 0.00000 0.01528 D103 0.00576 -0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12727 0.00000 0.00000 0.00000 0.00000 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D106 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00724 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.714696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739656 -1.759736 2.566667 2 9 0 -3.543443 -1.055008 1.754652 3 9 0 -7.013411 -1.082254 -1.381397 4 8 0 -0.862331 0.244473 -1.287218 5 7 0 -2.099020 2.037831 0.691474 6 7 0 1.536900 -1.035417 0.247051 7 7 0 -1.809550 2.731364 -0.433535 8 7 0 -3.459837 3.749822 0.707977 9 7 0 8.612168 1.017449 -1.643646 10 6 0 -1.548991 -0.227379 -0.153788 11 6 0 -0.892899 -1.582429 0.254267 12 6 0 -1.400881 0.801086 0.990611 13 6 0 -3.031320 -0.457731 -0.478490 14 6 0 -0.803450 -2.536947 -0.940212 15 6 0 0.470509 -1.411109 0.874468 16 6 0 -3.957855 -0.859281 0.478600 17 6 0 -3.517296 -0.278532 -1.772413 18 6 0 2.641096 -0.992002 1.073312 19 6 0 -5.295856 -1.076200 0.211079 20 6 0 -4.853221 -0.484086 -2.093816 21 6 0 -3.086806 2.660115 1.352019 22 6 0 2.395864 -1.350541 2.367411 23 6 0 -5.720543 -0.879302 -1.091540 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652978 3.745238 -0.378299 26 6 0 5.119440 -0.637670 1.247360 27 6 0 3.985950 -0.089342 -0.805792 28 6 0 6.322555 -0.229889 0.699565 29 6 0 5.185182 0.320070 -1.363209 30 6 0 6.361197 0.252949 -0.611898 31 6 0 7.606796 0.676032 -1.183737 32 1 0 -1.543584 -2.021502 1.015020 33 1 0 -0.341144 1.025303 1.121033 34 1 0 -1.805784 0.414227 1.924118 35 1 0 -0.140026 -2.123288 -1.698987 36 1 0 -1.788612 -2.697635 -1.382196 37 1 0 -0.408847 -3.503382 -0.619117 38 1 0 -1.035539 1.201908 -1.363746 39 1 0 -2.814129 0.022683 -2.538479 40 1 0 -5.978576 -1.386710 0.991363 41 1 0 -5.223753 -0.343253 -3.101746 42 1 0 -3.491568 2.291199 2.283627 43 1 0 3.081598 -1.391243 3.199723 44 1 0 -2.680973 4.504522 -1.146575 45 1 0 5.108605 -1.019428 2.261927 46 1 0 3.068350 -0.041261 -1.378710 47 1 0 7.236044 -0.286125 1.280152 48 1 0 5.216730 0.693734 -2.380203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415987 0.000000 3 F 8.726754 4.677202 0.000000 4 O 4.629864 4.257931 6.293239 0.000000 5 N 5.098622 3.575243 6.179237 2.942916 0.000000 6 N 2.557510 5.299351 8.704128 3.122244 4.781452 7 N 5.972407 4.704377 6.520912 2.794750 1.352932 8 N 7.172566 4.918223 6.351561 4.797428 2.187009 9 N 9.349650 12.790715 15.768204 9.512658 11.010155 10 C 3.871291 2.881830 5.665485 1.406702 2.479552 11 C 2.836172 3.091069 6.355016 2.390539 3.840855 12 C 3.691025 2.935884 6.377608 2.405900 1.451351 13 C 5.018811 2.367685 4.130656 2.419017 2.909610 14 C 3.909404 4.118980 6.393308 2.803601 5.026878 15 C 1.748576 4.124723 7.823435 3.031551 4.304783 16 C 5.218951 1.355860 3.584093 3.730771 3.448745 17 C 6.256455 3.611618 3.608557 2.749143 3.667122 18 C 2.536731 6.222276 9.962090 4.401701 5.638652 19 C 6.514862 2.335384 2.342223 4.862635 4.488623 20 C 7.391053 4.105140 2.351971 4.136255 4.658705 21 C 5.970952 3.764674 6.074135 4.212979 1.341372 22 C 1.717605 5.978141 10.132126 5.149389 5.873143 23 C 7.476083 3.587680 1.340416 4.990329 4.980385 24 C 3.983939 7.597601 11.121871 5.186148 6.576426 25 C 7.105458 5.327736 6.582117 4.035828 2.089622 26 C 4.709789 8.687753 12.422323 6.556207 7.718387 27 C 4.970123 8.011251 11.059075 4.883547 6.617668 28 C 6.082373 9.956502 13.524234 7.469599 8.721557 29 C 6.287466 9.370207 12.278946 6.048463 7.760930 30 C 6.764311 10.267093 13.463099 7.255031 8.744132 31 C 8.194884 11.660122 14.726883 8.480747 9.978666 32 H 2.772961 2.341068 6.045164 3.301370 4.109912 33 H 3.318799 3.870902 7.431225 2.584764 2.073611 34 H 3.408555 2.281847 6.347067 3.351357 2.059488 35 H 4.370563 4.965087 6.959026 2.509496 5.183327 36 H 4.781769 3.951894 5.468819 3.085938 5.178909 37 H 3.809014 4.631954 7.075535 3.833851 5.939644 38 H 5.231711 4.594306 6.399426 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329025 3.873603 40 H 6.910526 2.573424 2.606447 5.833408 5.183471 41 H 8.348627 5.187932 2.590097 4.760245 5.460956 42 H 5.864593 3.388157 6.100489 4.883944 2.130338 43 H 2.453822 6.789142 11.090146 6.193769 6.699901 44 H 8.045483 6.330036 7.073700 4.634141 3.130760 45 H 4.441693 8.666979 12.657844 7.060166 7.985175 46 H 4.893054 7.386572 10.135362 3.942114 5.942221 47 H 6.784520 10.817285 14.517735 8.512144 9.637984 48 H 7.108814 9.843564 12.398714 6.192854 8.047484 6 7 8 9 10 6 N 0.000000 7 N 5.084345 0.000000 8 N 6.933855 2.250278 0.000000 9 N 7.605815 10.630808 12.598781 0.000000 10 C 3.215015 2.983339 4.495787 10.344972 0.000000 11 C 2.490622 4.463421 5.935312 10.035325 1.559848 12 C 3.543471 2.433346 3.607523 10.356026 1.545744 13 C 4.661412 3.415417 4.392588 11.794259 1.534859 14 C 3.023479 5.387399 7.021139 10.088727 2.551157 15 C 1.293053 4.906080 6.489265 8.861456 2.556738 16 C 5.502451 4.282516 4.641602 12.885322 2.569404 17 C 5.495089 3.710588 4.731096 12.199182 2.548880 18 C 1.379797 5.995189 7.735616 6.861010 4.432522 19 C 6.832973 5.202635 5.187328 14.186490 3.859096 20 C 6.827684 4.728593 5.264745 13.556326 3.840253 21 C 6.021343 2.196512 1.319623 12.187631 3.601382 22 C 2.309339 6.495594 7.940822 7.767779 4.814542 23 C 7.381509 5.363371 5.456908 14.468209 4.325069 24 C 2.456619 6.692316 8.566929 5.386745 5.534372 25 C 6.387551 1.319986 1.353158 11.659565 4.129272 26 C 3.740778 7.885855 9.651167 4.826643 6.826385 27 C 2.828672 6.456220 8.512956 4.829998 5.574921 28 C 4.874027 8.728348 10.560936 3.505541 7.917668 29 C 4.211917 7.456870 9.528345 3.508449 6.863781 30 C 5.066707 8.540225 10.508230 2.591493 7.937988 31 C 6.466827 9.667200 11.640324 1.157089 9.257721 32 H 3.324382 4.975820 6.088882 10.928999 2.141265 33 H 2.921894 2.735606 4.161714 9.370449 2.157146 34 H 4.010929 3.305702 3.916770 11.028442 2.189815 35 H 2.789733 5.287375 7.162964 9.298828 2.822640 36 H 4.059118 5.511300 6.980796 11.047463 2.769218 37 H 3.259912 6.392845 7.979892 10.142302 3.499807 38 H 3.770641 1.950288 4.081804 9.653529 1.941776 39 H 5.273538 3.574482 4.984775 11.504370 2.711062 40 H 7.560409 6.030725 5.727855 15.020422 4.719813 41 H 7.576276 5.313135 5.863331 13.978922 4.712511 42 H 6.363923 3.225817 2.147385 12.788524 4.007223 43 H 3.351265 7.356615 8.685029 7.736099 5.834636 44 H 7.100956 2.100451 2.148387 11.829699 4.965673 45 H 4.100861 8.318342 9.928681 5.628261 7.126472 46 H 2.444746 5.689878 7.832228 5.650219 4.780681 47 H 5.840289 9.688381 11.446315 3.484483 8.901488 48 H 4.840824 7.570341 9.703574 3.489456 7.181947 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507608 2.899897 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480138 17 C 3.563010 3.644048 1.393744 3.627390 4.918466 18 C 3.675400 4.422622 5.905069 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733286 4.804582 2.435015 4.684623 6.165403 21 C 4.900762 2.535537 3.615910 6.121887 5.427469 22 C 3.916007 4.576063 6.192785 4.752214 2.437116 23 C 5.060803 5.081194 2.790246 5.191194 6.517449 24 C 4.939407 5.530788 7.036631 5.330404 3.584172 25 C 5.646420 3.479898 4.221153 6.572850 6.157395 26 C 6.166606 6.682106 8.333417 6.593433 4.727559 27 C 5.211162 5.747858 7.034552 5.380260 4.114446 28 C 7.354620 7.797377 9.430520 7.667551 5.972630 29 C 6.571058 7.010569 8.300519 6.648699 5.498392 30 C 7.532646 7.944705 9.420310 7.695679 6.299093 31 C 8.911415 9.267237 10.721581 9.006375 7.714853 32 H 1.093124 2.826299 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141508 2.579861 34 H 2.758332 1.088596 2.834567 4.233023 3.100827 35 H 2.162070 4.168412 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716280 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742484 3.769918 3.755748 39 H 3.750591 3.880419 2.126387 3.626154 4.949021 40 H 5.142541 5.073632 3.421957 5.642336 6.450191 41 H 5.617354 5.715877 3.420722 5.387356 7.026750 42 H 5.086883 2.874596 3.923995 6.397665 5.602756 43 H 4.950646 5.457024 7.195031 5.791831 3.496425 44 H 6.496964 4.463366 5.019267 7.290403 7.000797 45 H 6.353402 6.877785 8.607193 6.892674 4.856994 46 H 4.553384 5.128085 6.179791 4.627263 3.701631 47 H 8.295334 8.709899 10.418303 8.638847 6.870417 48 H 7.031993 7.427428 8.542407 6.982367 6.127794 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627025 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729308 4.310805 6.798861 4.487950 4.987986 22 C 6.646705 7.297452 1.365057 7.992971 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898364 7.798466 1.474481 9.249583 9.165304 25 C 4.861952 4.345265 7.250920 5.529778 5.066680 26 C 9.112486 9.156486 2.509589 10.475905 10.518604 27 C 8.083719 7.567619 2.480818 9.389347 8.941240 28 C 10.302029 10.145724 3.778048 11.659431 11.522394 29 C 9.400971 8.732634 3.759061 10.690188 10.097029 30 C 10.435951 9.960617 4.269541 11.761412 11.335893 31 C 11.783960 11.180481 5.703927 13.095582 12.546958 32 H 2.732620 3.834484 4.309851 3.952147 4.793976 33 H 4.128557 4.489984 3.600771 5.458343 5.742156 34 H 2.888383 4.132013 4.740896 4.163710 5.122268 35 H 4.573338 3.848957 4.086574 5.597083 5.005705 36 H 3.398194 2.998779 5.344250 4.179514 3.846821 37 H 4.559792 4.625170 4.298081 5.519356 5.571655 38 H 4.022769 2.918531 4.926473 5.081353 4.236776 39 H 3.344956 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629094 1.082296 3.405801 41 H 3.832448 2.164096 8.927924 3.393703 1.083075 42 H 3.660748 4.801629 7.060726 4.346296 5.358947 43 H 7.565805 8.337006 2.207954 8.900168 9.581537 44 H 5.748218 4.895786 7.966436 6.310730 5.522874 45 H 9.241569 9.551492 2.739007 10.604811 10.885636 46 H 7.313434 6.601669 2.664370 8.576624 7.966101 47 H 11.237187 11.178217 4.653449 12.602208 12.552816 48 H 9.734353 8.808968 4.626268 10.970956 10.142643 21 22 23 24 25 21 C 0.000000 22 C 6.868482 0.000000 23 C 5.043315 8.835296 0.000000 24 C 7.775658 2.538227 9.791867 0.000000 25 C 2.087990 7.680930 5.595090 7.925374 0.000000 26 C 8.844706 3.029945 11.092073 1.398755 9.069903 27 C 7.889204 3.766724 9.742777 1.398227 7.678680 28 C 9.864781 4.410950 12.192867 2.419302 9.875405 29 C 9.015213 4.948612 10.974841 2.418631 8.610376 30 C 9.945661 5.212612 12.144154 2.795255 9.669850 31 C 11.167801 6.623554 13.418104 4.229659 10.739261 32 H 4.940915 4.218814 4.815517 5.690457 6.035510 33 H 3.203845 3.832663 6.120534 4.605622 3.871772 34 H 2.648080 4.578728 5.108106 5.994937 4.136968 35 H 6.393208 4.854221 5.749666 4.886784 6.519107 36 H 6.153594 5.777893 4.341762 6.391555 6.577656 37 H 7.003252 4.628226 5.943323 5.360817 7.591878 38 H 3.702627 5.675478 5.133691 5.598719 3.171079 39 H 4.708118 7.286804 3.369637 7.427936 4.306944 40 H 4.986903 8.486817 2.159289 9.959131 6.266775 41 H 5.781245 9.433179 2.138943 9.846519 5.544530 42 H 1.080659 6.923233 5.139276 8.155103 3.146953 43 H 7.607675 1.079181 9.805851 2.942458 8.489467 44 H 3.132015 8.509062 6.182845 8.500622 1.080530 45 H 9.029492 2.734909 11.337364 2.159060 9.482352 46 H 7.255361 4.024907 8.833426 2.140990 6.933397 47 H 10.735303 5.073703 13.185216 3.402322 10.807179 48 H 9.313692 5.888649 11.124704 3.401640 8.674768 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809175 6.133869 8.073756 7.511007 8.384840 33 H 5.709590 4.866090 6.793970 6.099926 6.965698 34 H 7.037273 6.422629 8.245260 7.725865 8.553184 35 H 6.208866 4.685981 7.148634 5.868611 7.006723 36 H 7.673279 6.362468 8.730093 7.598731 8.701648 37 H 6.500616 5.568192 7.600425 6.816570 7.742323 38 H 6.934385 5.214786 7.774886 6.282914 7.495165 39 H 8.815337 7.018249 9.696789 8.090653 9.378237 40 H 11.126211 10.208071 12.358851 11.536317 12.551052 41 H 11.224217 9.494973 12.156482 10.573951 11.864479 42 H 9.154321 8.433550 10.255835 9.616172 10.469743 43 H 2.921026 4.307778 4.254801 5.307919 5.290330 44 H 9.644662 8.103553 10.338588 8.912517 10.006127 45 H 1.084067 3.396515 2.130263 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866910 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282736 3.277212 0.000000 34 H 9.915844 2.613041 1.778631 0.000000 35 H 8.253177 3.057150 4.231618 4.726587 0.000000 36 H 9.984724 2.502766 4.713978 4.540450 1.774279 37 H 9.057419 2.480726 4.851978 4.875154 1.772862 38 H 8.660191 4.038193 2.586021 3.467530 3.459951 39 H 10.528906 4.291891 4.529120 4.591822 3.529980 40 H 13.912164 4.480254 6.133128 4.639569 6.470641 41 H 13.013097 5.771302 6.598840 6.124998 5.566016 42 H 11.739041 4.899327 3.588773 2.548361 6.825083 43 H 6.630669 5.153878 4.677158 5.364084 5.908647 44 H 10.977108 6.968152 4.766740 5.188991 7.119652 45 H 4.581282 6.841823 5.931469 7.069530 6.667494 46 H 4.598915 5.560686 4.360152 5.905364 3.838110 47 H 2.670946 8.953418 7.691485 9.091745 8.164364 48 H 2.672874 8.037530 6.577124 8.241420 6.090526 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971636 4.804889 0.000000 39 H 3.128706 4.680006 2.435970 0.000000 40 H 4.990802 6.172181 6.056492 4.945695 0.000000 41 H 4.505570 6.271616 4.790543 2.501493 4.290932 42 H 6.420809 7.176786 4.530117 5.371945 4.624086 43 H 6.813192 5.588191 6.670869 8.347798 9.325429 44 H 7.261053 8.340701 3.696198 4.694892 7.081778 45 H 7.979198 6.701695 7.471970 9.321995 11.165788 46 H 5.535920 4.965296 4.288076 5.996057 9.448510 47 H 9.713284 8.508956 8.810422 10.755616 13.263517 48 H 7.846797 7.236320 6.354707 8.060400 11.875630 41 42 43 44 45 41 H 0.000000 42 H 6.240436 0.000000 43 H 10.477865 7.589871 0.000000 44 H 5.812861 4.161989 9.319741 0.000000 45 H 11.661210 9.215406 2.264170 10.139498 0.000000 46 H 8.474610 7.866741 4.773330 7.332990 4.286454 47 H 13.207984 11.078413 4.708021 11.277701 2.455119 48 H 10.516637 10.006881 6.327834 8.855374 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748966 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995499827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3241 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3494 3070. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001096 -0.000000596 2 9 0.000000095 -0.000000855 -0.000000241 3 9 0.000000020 0.000000196 -0.000000069 4 8 -0.000000047 0.000000415 0.000000086 5 7 -0.000000038 -0.000000455 0.000000838 6 7 0.000000286 0.000000029 -0.000000623 7 7 -0.000000117 0.000000031 0.000001151 8 7 -0.000000499 -0.000000416 0.000001542 9 7 -0.000000028 0.000001028 -0.000000010 10 6 0.000000009 0.000000049 -0.000000035 11 6 -0.000000022 -0.000000209 -0.000000453 12 6 -0.000000036 -0.000000451 0.000000489 13 6 0.000000038 0.000000045 -0.000000046 14 6 0.000000108 0.000000289 -0.000000938 15 6 0.000000056 -0.000000240 -0.000000409 16 6 -0.000000060 -0.000000395 -0.000000031 17 6 -0.000000097 0.000000504 0.000000049 18 6 -0.000000012 -0.000000338 -0.000000464 19 6 0.000000200 -0.000000343 -0.000000022 20 6 -0.000000046 0.000000604 0.000000076 21 6 0.000000067 -0.000000601 0.000001263 22 6 0.000000137 -0.000000772 -0.000000635 23 6 -0.000000074 0.000000184 -0.000000154 24 6 -0.000000022 -0.000000002 -0.000000331 25 6 -0.000000072 0.000000083 0.000001811 26 6 0.000000067 -0.000000270 -0.000000294 27 6 -0.000000046 0.000000437 -0.000000256 28 6 0.000000121 -0.000000088 -0.000000061 29 6 -0.000000256 0.000000795 -0.000000231 30 6 -0.000000033 0.000000530 -0.000000218 31 6 -0.000000118 0.000000860 -0.000000008 32 1 0.000000155 -0.000000430 -0.000000712 33 1 -0.000000006 -0.000000468 0.000000464 34 1 0.000000083 -0.000000845 0.000000269 35 1 0.000000026 0.000000642 -0.000000808 36 1 0.000000083 0.000000473 -0.000000900 37 1 0.000000107 0.000000241 -0.000001276 38 1 -0.000000155 0.000000482 0.000000562 39 1 -0.000000122 0.000000845 0.000000169 40 1 0.000000079 -0.000000675 -0.000000228 41 1 -0.000000136 0.000000955 0.000000116 42 1 0.000000026 -0.000001036 0.000001038 43 1 0.000000157 -0.000001131 -0.000000663 44 1 -0.000000247 0.000000291 0.000001896 45 1 0.000000172 -0.000000580 -0.000000666 46 1 -0.000000002 0.000000693 -0.000000098 47 1 0.000000085 -0.000000169 -0.000000381 48 1 -0.000000156 0.000001165 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000528 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 0.000000048 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= -2.32D-11 DEPred=-3.71D-12 R= 6.24D+00 Trust test= 6.24D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.36992184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 -0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.529302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759754 2.566663 2 9 0 -3.543446 -1.055005 1.754651 3 9 0 -7.013408 -1.082253 -1.381404 4 8 0 -0.862330 0.244479 -1.287213 5 7 0 -2.099021 2.037833 0.691481 6 7 0 1.536900 -1.035411 0.247052 7 7 0 -1.809543 2.731373 -0.433521 8 7 0 -3.459851 3.749814 0.707976 9 7 0 8.612168 1.017442 -1.643655 10 6 0 -1.548991 -0.227375 -0.153785 11 6 0 -0.892899 -1.582425 0.254269 12 6 0 -1.400882 0.801088 0.990616 13 6 0 -3.031319 -0.457727 -0.478489 14 6 0 -0.803452 -2.536944 -0.940210 15 6 0 0.470510 -1.411108 0.874468 16 6 0 -3.957856 -0.859278 0.478599 17 6 0 -3.517293 -0.278527 -1.772413 18 6 0 2.641098 -0.992004 1.073310 19 6 0 -5.295856 -1.076198 0.211075 20 6 0 -4.853217 -0.484082 -2.093819 21 6 0 -3.086819 2.660107 1.352019 22 6 0 2.395868 -1.350557 2.367406 23 6 0 -5.720541 -0.879299 -1.091545 24 6 0 3.935181 -0.570504 0.506054 25 6 0 -2.652978 3.745241 -0.378289 26 6 0 5.119438 -0.637646 1.247367 27 6 0 3.985954 -0.089363 -0.805801 28 6 0 6.322553 -0.229866 0.699570 29 6 0 5.185185 0.320047 -1.363220 30 6 0 6.361197 0.252947 -0.611902 31 6 0 7.606796 0.676028 -1.183744 32 1 0 -1.543584 -2.021497 1.015022 33 1 0 -0.341145 1.025305 1.121041 34 1 0 -1.805785 0.414225 1.924122 35 1 0 -0.140027 -2.123287 -1.698986 36 1 0 -1.788614 -2.697630 -1.382193 37 1 0 -0.408851 -3.503379 -0.619115 38 1 0 -1.035536 1.201914 -1.363739 39 1 0 -2.814124 0.022688 -2.538477 40 1 0 -5.978578 -1.386709 0.991357 41 1 0 -5.223747 -0.343249 -3.101750 42 1 0 -3.491588 2.291184 2.283620 43 1 0 3.081605 -1.391271 3.199716 44 1 0 -2.680969 4.504528 -1.146563 45 1 0 5.108601 -1.019382 2.261941 46 1 0 3.068356 -0.041298 -1.378724 47 1 0 7.236039 -0.286086 1.280162 48 1 0 5.216735 0.693693 -2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415999 0.000000 3 F 8.726759 4.677202 0.000000 4 O 4.629869 4.257932 6.293238 0.000000 5 N 5.098636 3.575240 6.179239 2.942916 0.000000 6 N 2.557510 5.299354 8.704126 3.122241 4.781450 7 N 5.972417 4.704378 6.520922 2.794753 1.352932 8 N 7.172584 4.918212 6.351547 4.797423 2.187009 9 N 9.349650 12.790719 15.768200 9.512657 11.010161 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355015 2.390540 3.840853 12 C 3.691038 2.935883 6.377609 2.405901 1.451351 13 C 5.018817 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118979 6.393303 2.803604 5.026878 15 C 1.748576 4.124728 7.823435 3.031551 4.304785 16 C 5.218960 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749142 3.667124 18 C 2.536731 6.222281 9.962090 4.401700 5.638655 19 C 6.514869 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105140 2.351971 4.136254 4.658707 21 C 5.970970 3.764662 6.074122 4.212974 1.341372 22 C 1.717605 5.978150 10.132129 5.149392 5.873154 23 C 7.476089 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597605 11.121870 5.186147 6.576428 25 C 7.105471 5.327733 6.582119 4.035827 2.089622 26 C 4.709789 8.687755 12.422321 6.556202 7.718377 27 C 4.970124 8.011257 11.059073 4.883550 6.617684 28 C 6.082374 9.956504 13.524232 7.469595 8.721550 29 C 6.287467 9.370213 12.278943 6.048465 7.760944 30 C 6.764311 10.267096 13.463096 7.255030 8.744136 31 C 8.194884 11.660126 14.726880 8.480745 9.978671 32 H 2.772961 2.341070 6.045164 3.301370 4.109909 33 H 3.318813 3.870902 7.431226 2.584765 2.073611 34 H 3.408569 2.281847 6.347069 3.351357 2.059489 35 H 4.370557 4.965088 6.959021 2.509500 5.183330 36 H 4.781763 3.951892 5.468813 3.085941 5.178908 37 H 3.809001 4.631953 7.075529 3.833854 5.939643 38 H 5.231717 4.594307 6.399428 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873605 40 H 6.910535 2.573424 2.606446 5.833408 5.183471 41 H 8.348631 5.187932 2.590097 4.760244 5.460958 42 H 5.864613 3.388138 6.100466 4.883938 2.130337 43 H 2.453821 6.789153 11.090151 6.193774 6.699917 44 H 8.045495 6.330034 7.073705 4.634140 3.130760 45 H 4.441693 8.666979 12.657844 7.060160 7.985156 46 H 4.893055 7.386580 10.135361 3.942123 5.942249 47 H 6.784520 10.817286 14.517733 8.512138 9.637971 48 H 7.108815 9.843571 12.398710 6.192858 8.047506 6 7 8 9 10 6 N 0.000000 7 N 5.084340 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605814 10.630807 12.598797 0.000000 10 C 3.215013 2.983342 4.495782 10.344972 0.000000 11 C 2.490622 4.463423 5.935307 10.035324 1.559847 12 C 3.543469 2.433346 3.607524 10.356031 1.545744 13 C 4.661411 3.415423 4.392578 11.794258 1.534859 14 C 3.023481 5.387403 7.021133 10.088726 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556739 16 C 5.502452 4.282521 4.641590 12.885323 2.569405 17 C 5.495086 3.710598 4.731085 12.199178 2.548880 18 C 1.379797 5.995188 7.735625 6.861010 4.432523 19 C 6.832972 5.202641 5.187313 14.186490 3.859096 20 C 6.827681 4.728603 5.264732 13.556321 3.840253 21 C 6.021343 2.196512 1.319623 12.187646 3.601376 22 C 2.309339 6.495601 7.940840 7.767781 4.814546 23 C 7.381507 5.363380 5.456893 14.468206 4.325070 24 C 2.456619 6.692313 8.566938 5.386746 5.534372 25 C 6.387547 1.319986 1.353158 11.659570 4.129270 26 C 3.740779 7.885839 9.651163 4.826643 6.826382 27 C 2.828670 6.456232 8.512979 4.829998 5.574925 28 C 4.874028 8.728334 10.560935 3.505541 7.917665 29 C 4.211915 7.456880 9.528369 3.508449 6.863784 30 C 5.066706 8.540223 10.508242 2.591493 7.937988 31 C 6.466826 9.667198 11.640337 1.157089 9.257721 32 H 3.324383 4.975820 6.088875 10.928999 2.141264 33 H 2.921892 2.735603 4.161719 9.370455 2.157146 34 H 4.010929 3.305702 3.916771 11.028447 2.189815 35 H 2.789735 5.287381 7.162961 9.298826 2.822642 36 H 4.059120 5.511305 6.980786 11.047461 2.769218 37 H 3.259916 6.392848 7.979886 10.142302 3.499807 38 H 3.770636 1.950291 4.081801 9.653527 1.941776 39 H 5.273533 3.574492 4.984766 11.504365 2.711061 40 H 7.560410 6.030731 5.727840 15.020423 4.719814 41 H 7.576272 5.313147 5.863319 13.978915 4.712511 42 H 6.363924 3.225817 2.147385 12.788543 4.007214 43 H 3.351265 7.356625 8.685055 7.736101 5.834641 44 H 7.100951 2.100451 2.148387 11.829701 4.965672 45 H 4.100864 8.318317 9.928666 5.628261 7.126467 46 H 2.444742 5.689904 7.832263 5.650219 4.780689 47 H 5.840291 9.688360 11.446308 3.484483 8.901483 48 H 4.840821 7.570361 9.703607 3.489457 7.181952 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899898 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627388 4.918465 18 C 3.675400 4.422626 5.905070 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862194 5.814055 20 C 4.733285 4.804583 2.435015 4.684619 6.165402 21 C 4.900757 2.535537 3.615899 6.121880 5.427471 22 C 3.916006 4.576073 6.192789 4.752209 2.437116 23 C 5.060802 5.081195 2.790246 5.191190 6.517449 24 C 4.939407 5.530790 7.036631 5.330405 3.584172 25 C 5.646418 3.479898 4.221152 6.572850 6.157396 26 C 6.166608 6.682099 8.333414 6.593440 4.727560 27 C 5.211160 5.747871 7.034553 5.380253 4.114445 28 C 7.354622 7.797373 9.430518 7.667557 5.972631 29 C 6.571057 7.010580 8.300520 6.648693 5.498391 30 C 7.532646 7.944709 9.420309 7.695679 6.299093 31 C 8.911415 9.267241 10.721580 9.006374 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758330 1.088596 2.834568 4.233022 3.100828 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716278 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716921 38 H 3.223483 2.416015 2.742485 3.769921 3.755747 39 H 3.750590 3.880420 2.126387 3.626152 4.949019 40 H 5.142541 5.073633 3.421957 5.642333 6.450193 41 H 5.617353 5.715878 3.420722 5.387352 7.026749 42 H 5.086875 2.874595 3.923978 6.397654 5.602758 43 H 4.950645 5.457037 7.195036 5.791824 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353406 6.877772 8.607189 6.892687 4.856996 46 H 4.553381 5.128106 6.179795 4.627249 3.701629 47 H 8.295336 8.709891 10.418299 8.638856 6.870418 48 H 7.031990 7.427445 8.542409 6.982356 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627027 6.821508 0.000000 19 C 1.381618 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729295 4.310795 6.798869 4.487936 4.987974 22 C 6.646711 7.297454 1.365057 7.992976 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898366 7.798464 1.474481 9.249583 9.165302 25 C 4.861951 4.345266 7.250923 5.529777 5.066682 26 C 9.112486 9.156482 2.509589 10.475905 10.518601 27 C 8.083722 7.567617 2.480818 9.389349 8.941238 28 C 10.302029 10.145720 3.778048 11.659431 11.522391 29 C 9.400974 8.732632 3.759061 10.690189 10.097026 30 C 10.435952 9.960613 4.269541 11.761412 11.335889 31 C 11.783961 11.180477 5.703927 13.095582 12.546953 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600776 5.458344 5.742157 34 H 2.888384 4.132014 4.740900 4.163711 5.122270 35 H 4.573337 3.848955 4.086573 5.597080 5.005702 36 H 3.398190 2.998777 5.344249 4.179509 3.846817 37 H 4.559790 4.625168 4.298080 5.519352 5.571652 38 H 4.022770 2.918533 4.926472 5.081354 4.236778 39 H 3.344957 1.082604 6.620729 3.863494 2.147659 40 H 2.150446 3.863213 8.629097 1.082296 3.405801 41 H 3.832449 2.164096 8.927922 3.393704 1.083075 42 H 3.660726 4.801612 7.060737 4.346272 5.358927 43 H 7.565812 8.337009 2.207954 8.900174 9.581540 44 H 5.748218 4.895789 7.966436 6.310731 5.522879 45 H 9.241568 9.551488 2.739008 10.604810 10.885633 46 H 7.313439 6.601669 2.664370 8.576626 7.966099 47 H 11.237186 11.178212 4.653450 12.602207 12.552812 48 H 9.734356 8.808966 4.626268 10.970957 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868500 0.000000 23 C 5.043301 8.835300 0.000000 24 C 7.775666 2.538227 9.791866 0.000000 25 C 2.087989 7.680941 5.595091 7.925375 0.000000 26 C 8.844703 3.029944 11.092071 1.398755 9.069891 27 C 7.889226 3.766726 9.742776 1.398227 7.678697 28 C 9.864781 4.410949 12.192865 2.419302 9.875395 29 C 9.015234 4.948614 10.974839 2.418631 8.610392 30 C 9.945673 5.212613 12.144152 2.795255 9.669853 31 C 11.167814 6.623555 13.418102 4.229659 10.739265 32 H 4.940907 4.218814 4.815517 5.690457 6.035507 33 H 3.203850 3.832674 6.120535 4.605625 3.871772 34 H 2.648081 4.578739 5.108108 5.994940 4.136968 35 H 6.393204 4.854217 5.749663 4.886784 6.519109 36 H 6.153584 5.777888 4.341757 6.391555 6.577655 37 H 7.003245 4.628217 5.943318 5.360819 7.591877 38 H 3.702624 5.675482 5.133693 5.598716 3.171079 39 H 4.708110 7.286804 3.369636 7.427932 4.306946 40 H 4.986889 8.486823 2.159289 9.959133 6.266774 41 H 5.781234 9.433179 2.138943 9.846515 5.544533 42 H 1.080659 6.923254 5.139254 8.155115 3.146952 43 H 7.607701 1.079181 9.805856 2.942459 8.489484 44 H 3.132014 8.509071 6.182849 8.500620 1.080530 45 H 9.029479 2.734907 11.337363 2.159061 9.482329 46 H 7.255392 4.024909 8.833426 2.140989 6.933428 47 H 10.735298 5.073702 13.185214 3.402323 10.807161 48 H 9.313721 5.888651 11.124702 3.401640 8.674795 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511005 8.384840 33 H 5.709582 4.866106 6.793965 6.099940 6.965703 34 H 7.037268 6.422641 8.245257 7.725876 8.553188 35 H 6.208872 4.685973 7.148640 5.868604 7.006722 36 H 7.673285 6.362461 8.730098 7.598724 8.701648 37 H 6.500627 5.568183 7.600434 6.816562 7.742324 38 H 6.934376 5.214792 7.774877 6.282919 7.495162 39 H 8.815331 7.018246 9.696783 8.090649 9.378232 40 H 11.126212 10.208074 12.358852 11.536319 12.551054 41 H 11.224213 9.494968 12.156477 10.573945 11.864473 42 H 9.154324 8.433574 10.255841 9.616196 10.469758 43 H 2.921024 4.307781 4.254801 5.307923 5.290332 44 H 9.644647 8.103568 10.338574 8.912531 10.006127 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282741 3.277210 0.000000 34 H 9.915849 2.613036 1.778631 0.000000 35 H 8.253176 3.057151 4.231622 4.726587 0.000000 36 H 9.984722 2.502766 4.713978 4.540447 1.774279 37 H 9.057419 2.480725 4.851979 4.875151 1.772862 38 H 8.660189 4.038192 2.586020 3.467530 3.459955 39 H 10.528900 4.291890 4.529121 4.591824 3.529978 40 H 13.912165 4.480255 6.133129 4.639571 6.470639 41 H 13.013090 5.771302 6.598841 6.125000 5.566012 42 H 11.739058 4.899314 3.588779 2.548361 6.825076 43 H 6.630671 5.153877 4.677173 5.364098 5.908641 44 H 10.977109 6.968150 4.766739 5.188992 7.119655 45 H 4.581281 6.841828 5.931452 7.069518 6.667507 46 H 4.598915 5.560683 4.360179 5.905383 3.838094 47 H 2.670947 8.953421 7.691475 9.091738 8.164373 48 H 2.672875 8.037527 6.577144 8.241435 6.090514 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804892 0.000000 39 H 3.128705 4.680004 2.435972 0.000000 40 H 4.990797 6.172177 6.056493 4.945695 0.000000 41 H 4.505566 6.271612 4.790545 2.501493 4.290932 42 H 6.420792 7.176775 4.530113 5.371932 4.624062 43 H 6.813186 5.588179 6.670876 8.347800 9.325438 44 H 7.261054 8.340701 3.696197 4.694896 7.081779 45 H 7.979211 6.701716 7.471956 9.321990 11.165789 46 H 5.535907 4.965277 4.288092 5.996056 9.448514 47 H 9.713292 8.508970 8.810410 10.755609 13.263517 48 H 7.846786 7.236306 6.354717 8.060397 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240418 0.000000 43 H 10.477867 7.589900 0.000000 44 H 5.812867 4.161989 9.319757 0.000000 45 H 11.661207 9.215399 2.264163 10.139472 0.000000 46 H 8.474607 7.866772 4.773334 7.333020 4.286455 47 H 13.207978 11.078413 4.708019 11.277679 2.455119 48 H 10.516631 10.006912 6.327839 8.855400 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992733004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3648 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3648 229. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 -0.000000868 -0.000000863 2 9 0.000000143 -0.000000847 -0.000000189 3 9 -0.000000073 0.000000209 -0.000000085 4 8 -0.000000103 0.000000452 0.000000183 5 7 -0.000000119 -0.000000328 0.000000888 6 7 -0.000000235 -0.000000159 -0.000000212 7 7 -0.000000155 0.000000202 0.000001185 8 7 0.000000175 -0.000000349 0.000001761 9 7 -0.000000278 0.000001012 0.000000125 10 6 0.000000040 -0.000000118 0.000000162 11 6 0.000000229 -0.000000055 -0.000000484 12 6 0.000000107 -0.000000554 0.000000334 13 6 -0.000000005 0.000000055 -0.000000058 14 6 0.000000054 0.000000335 -0.000000909 15 6 0.000000126 -0.000000372 -0.000000618 16 6 0.000000171 -0.000000361 -0.000000106 17 6 -0.000000080 0.000000537 0.000000078 18 6 0.000000281 -0.000000219 -0.000000592 19 6 -0.000000141 -0.000000335 -0.000000280 20 6 -0.000000127 0.000000566 0.000000070 21 6 -0.000000186 -0.000000699 0.000001165 22 6 0.000000180 -0.000000834 -0.000000526 23 6 0.000000135 0.000000155 0.000000040 24 6 0.000000060 -0.000000034 -0.000000393 25 6 -0.000000336 -0.000000193 0.000001479 26 6 0.000000078 -0.000000234 -0.000000572 27 6 -0.000000030 0.000000533 -0.000000118 28 6 -0.000000043 0.000000041 -0.000000448 29 6 -0.000000042 0.000000742 0.000000037 30 6 -0.000000142 0.000000501 -0.000000076 31 6 0.000000174 0.000000854 -0.000000170 32 1 0.000000153 -0.000000488 -0.000000678 33 1 -0.000000042 -0.000000436 0.000000450 34 1 0.000000023 -0.000000831 0.000000280 35 1 0.000000008 0.000000645 -0.000000767 36 1 0.000000042 0.000000429 -0.000000958 37 1 0.000000137 0.000000203 -0.000001331 38 1 -0.000000091 0.000000515 0.000000535 39 1 -0.000000108 0.000000852 0.000000178 40 1 0.000000138 -0.000000664 -0.000000224 41 1 -0.000000115 0.000000959 0.000000154 42 1 -0.000000048 -0.000001041 0.000001136 43 1 0.000000300 -0.000001078 -0.000000559 44 1 -0.000000284 0.000000331 0.000001924 45 1 0.000000140 -0.000000720 -0.000000502 46 1 -0.000000089 0.000000685 -0.000000130 47 1 0.000000089 -0.000000185 -0.000000392 48 1 -0.000000135 0.000001189 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000530 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 0.000000052 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= -5.91D-12 DEPred=-8.53D-12 R= 6.93D-01 Trust test= 6.93D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.63316077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 -0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 -0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 -0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 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0.00000 0.00000 2.11093 A59 2.24837 0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 -0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 -0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 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3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13287 0.00000 0.00000 0.00001 0.00001 -3.13286 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13772 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02257 0.00000 0.00000 0.00004 0.00004 -3.02252 D90 0.11998 0.00000 0.00000 0.00005 0.00005 0.12002 D91 0.12573 0.00000 0.00000 0.00005 0.00005 0.12577 D92 -3.01491 0.00000 0.00000 0.00005 0.00005 -3.01486 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D102 0.01527 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-0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.114271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739653 -1.759727 2.566671 2 9 0 -3.543443 -1.055012 1.754651 3 9 0 -7.013412 -1.082254 -1.381396 4 8 0 -0.862331 0.244467 -1.287219 5 7 0 -2.099019 2.037830 0.691469 6 7 0 1.536899 -1.035422 0.247051 7 7 0 -1.809552 2.731358 -0.433543 8 7 0 -3.459823 3.749831 0.707978 9 7 0 8.612166 1.017457 -1.643644 10 6 0 -1.548992 -0.227383 -0.153788 11 6 0 -0.892900 -1.582432 0.254268 12 6 0 -1.400882 0.801084 0.990608 13 6 0 -3.031320 -0.457734 -0.478491 14 6 0 -0.803450 -2.536952 -0.940210 15 6 0 0.470508 -1.411111 0.874469 16 6 0 -3.957855 -0.859285 0.478599 17 6 0 -3.517297 -0.278534 -1.772414 18 6 0 2.641095 -0.992001 1.073312 19 6 0 -5.295857 -1.076202 0.211079 20 6 0 -4.853222 -0.484087 -2.093816 21 6 0 -3.086796 2.660123 1.352021 22 6 0 2.395861 -1.350533 2.367413 23 6 0 -5.720544 -0.879303 -1.091540 24 6 0 3.935179 -0.570504 0.506055 25 6 0 -2.652973 3.745238 -0.378304 26 6 0 5.119441 -0.637683 1.247355 27 6 0 3.985946 -0.089328 -0.805787 28 6 0 6.322556 -0.229900 0.699561 29 6 0 5.185178 0.320085 -1.363203 30 6 0 6.361195 0.252952 -0.611897 31 6 0 7.606794 0.676037 -1.183736 32 1 0 -1.543584 -2.021505 1.015021 33 1 0 -0.341145 1.025300 1.121032 34 1 0 -1.805786 0.414226 1.924115 35 1 0 -0.140026 -2.123293 -1.698986 36 1 0 -1.788612 -2.697640 -1.382194 37 1 0 -0.408847 -3.503385 -0.619115 38 1 0 -1.035540 1.201902 -1.363749 39 1 0 -2.814130 0.022680 -2.538479 40 1 0 -5.978576 -1.386712 0.991363 41 1 0 -5.223754 -0.343254 -3.101746 42 1 0 -3.491553 2.291213 2.283633 43 1 0 3.081595 -1.391227 3.199727 44 1 0 -2.680968 4.504520 -1.146582 45 1 0 5.108607 -1.019453 2.261918 46 1 0 3.068344 -0.041238 -1.378702 47 1 0 7.236046 -0.286147 1.280144 48 1 0 5.216724 0.693760 -2.380193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415983 0.000000 3 F 8.726753 4.677203 0.000000 4 O 4.629861 4.257931 6.293239 0.000000 5 N 5.098616 3.575247 6.179236 2.942916 0.000000 6 N 2.557510 5.299351 8.704129 3.122244 4.781452 7 N 5.972401 4.704377 6.520907 2.794748 1.352932 8 N 7.172557 4.918235 6.351577 4.797432 2.187009 9 N 9.349650 12.790713 15.768203 9.512656 11.010150 10 C 3.871288 2.881830 5.665485 1.406702 2.479553 11 C 2.836172 3.091068 6.355018 2.390539 3.840855 12 C 3.691018 2.935885 6.377606 2.405900 1.451351 13 C 5.018808 2.367685 4.130656 2.419017 2.909611 14 C 3.909407 4.118978 6.393310 2.803600 5.026878 15 C 1.748576 4.124722 7.823436 3.031550 4.304783 16 C 5.218949 1.355860 3.584093 3.730771 3.448748 17 C 6.256454 3.611618 3.608557 2.749143 3.667121 18 C 2.536731 6.222274 9.962091 4.401699 5.638649 19 C 6.514860 2.335384 2.342223 4.862635 4.488624 20 C 7.391052 4.105140 2.351971 4.136255 4.658703 21 C 5.970943 3.764686 6.074148 4.212982 1.341372 22 C 1.717605 5.978138 10.132126 5.149386 5.873137 23 C 7.476082 3.587680 1.340416 4.990329 4.980384 24 C 3.983939 7.597600 11.121871 5.186146 6.576423 25 C 7.105451 5.327742 6.582120 4.035829 2.089622 26 C 4.709790 8.687754 12.422323 6.556207 7.718390 27 C 4.970123 8.011247 11.059074 4.883542 6.617657 28 C 6.082374 9.956503 13.524235 7.469599 8.721559 29 C 6.287465 9.370204 12.278945 6.048459 7.760919 30 C 6.764311 10.267091 13.463098 7.255030 8.744128 31 C 8.194884 11.660121 14.726883 8.480745 9.978661 32 H 2.772961 2.341067 6.045166 3.301370 4.109914 33 H 3.318790 3.870902 7.431224 2.584764 2.073611 34 H 3.408550 2.281848 6.347064 3.351357 2.059488 35 H 4.370565 4.965085 6.959027 2.509495 5.183327 36 H 4.781771 3.951892 5.468822 3.085938 5.178910 37 H 3.809019 4.631953 7.075537 3.833851 5.939645 38 H 5.231707 4.594307 6.399424 0.975981 2.460424 39 H 6.470619 4.486010 4.493740 2.329026 3.873600 40 H 6.910524 2.573424 2.606447 5.833408 5.183473 41 H 8.348627 5.187932 2.590097 4.760246 5.460954 42 H 5.864583 3.388176 6.100509 4.883949 2.130338 43 H 2.453822 6.789139 11.090146 6.193765 6.699892 44 H 8.045476 6.330041 7.073701 4.634142 3.130760 45 H 4.441694 8.666981 12.657845 7.060168 7.985184 46 H 4.893053 7.386566 10.135361 3.942107 5.942203 47 H 6.784520 10.817287 14.517736 8.512145 9.637990 48 H 7.108813 9.843560 12.398712 6.192848 8.047468 6 7 8 9 10 6 N 0.000000 7 N 5.084346 0.000000 8 N 6.933854 2.250278 0.000000 9 N 7.605815 10.630804 12.598766 0.000000 10 C 3.215015 2.983337 4.495792 10.344970 0.000000 11 C 2.490622 4.463420 5.935316 10.035325 1.559848 12 C 3.543472 2.433346 3.607524 10.356024 1.545744 13 C 4.661412 3.415413 4.392599 11.794259 1.534859 14 C 3.023478 5.387396 7.021145 10.088729 2.551156 15 C 1.293053 4.906079 6.489264 8.861456 2.556737 16 C 5.502451 4.282514 4.641616 12.885321 2.569404 17 C 5.495090 3.710582 4.731107 12.199182 2.548880 18 C 1.379797 5.995188 7.735609 6.861010 4.432521 19 C 6.832973 5.202631 5.187343 14.186490 3.859096 20 C 6.827685 4.728586 5.264758 13.556326 3.840253 21 C 6.021342 2.196512 1.319623 12.187619 3.601387 22 C 2.309339 6.495590 7.940811 7.767779 4.814539 23 C 7.381509 5.363365 5.456923 14.468209 4.325069 24 C 2.456619 6.692315 8.566921 5.386746 5.534371 25 C 6.387551 1.319986 1.353158 11.659555 4.129273 26 C 3.740777 7.885861 9.651165 4.826644 6.826386 27 C 2.828673 6.456209 8.512938 4.829998 5.574917 28 C 4.874027 8.728353 10.560931 3.505542 7.917668 29 C 4.211918 7.456860 9.528326 3.508449 6.863778 30 C 5.066707 8.540223 10.508217 2.591494 7.937987 31 C 6.466828 9.667198 11.640310 1.157089 9.257720 32 H 3.324382 4.975819 6.088888 10.929000 2.141265 33 H 2.921894 2.735609 4.161711 9.370446 2.157146 34 H 4.010932 3.305702 3.916770 11.028441 2.189815 35 H 2.789732 5.287372 7.162968 9.298830 2.822640 36 H 4.059117 5.511297 6.980806 11.047464 2.769218 37 H 3.259911 6.392842 7.979898 10.142305 3.499807 38 H 3.770642 1.950285 4.081806 9.653527 1.941776 39 H 5.273539 3.574474 4.984783 11.504370 2.711062 40 H 7.560409 6.030723 5.727871 15.020421 4.719813 41 H 7.576277 5.313127 5.863343 13.978922 4.712511 42 H 6.363922 3.225818 2.147385 12.788509 4.007230 43 H 3.351265 7.356608 8.685013 7.736098 5.834632 44 H 7.100956 2.100451 2.148386 11.829690 4.965674 45 H 4.100859 8.318354 9.928686 5.628262 7.126475 46 H 2.444749 5.689858 7.832203 5.650220 4.780675 47 H 5.840289 9.688390 11.446315 3.484483 8.901489 48 H 4.840826 7.570325 9.703548 3.489456 7.181943 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.524821 2.530060 0.000000 14 C 1.531628 3.902239 3.082164 0.000000 15 C 1.507608 2.899896 3.873272 2.486674 0.000000 16 C 3.157091 3.091454 1.391306 3.844198 4.480138 17 C 3.563011 3.644047 1.393744 3.627393 4.918466 18 C 3.675399 4.422621 5.905068 4.278555 2.219603 19 C 4.432174 4.393484 2.446658 4.862198 5.814054 20 C 4.733288 4.804580 2.435015 4.684625 6.165403 21 C 4.900767 2.535537 3.615921 6.121893 5.427468 22 C 3.916007 4.576058 6.192783 4.752216 2.437116 23 C 5.060804 5.081193 2.790246 5.191195 6.517449 24 C 4.939407 5.530786 7.036630 5.330404 3.584172 25 C 5.646421 3.479899 4.221156 6.572852 6.157394 26 C 6.166605 6.682109 8.333417 6.593429 4.727559 27 C 5.211162 5.747851 7.034549 5.380265 4.114447 28 C 7.354619 7.797380 9.430520 7.667548 5.972630 29 C 6.571059 7.010562 8.300516 6.648703 5.498393 30 C 7.532647 7.944703 9.420309 7.695680 6.299093 31 C 8.911416 9.267235 10.721581 9.006376 7.714854 32 H 1.093124 2.826299 2.624751 2.153233 2.109243 33 H 2.802852 1.091021 3.463367 4.141507 2.579859 34 H 2.758333 1.088596 2.834566 4.233024 3.100827 35 H 2.162070 4.168412 3.552925 1.089488 2.739092 36 H 2.173475 4.245185 2.716281 1.091656 3.442573 37 H 2.164986 4.701468 4.021583 1.092157 2.716923 38 H 3.223483 2.416015 2.742483 3.769918 3.755748 39 H 3.750593 3.880418 2.126387 3.626157 4.949022 40 H 5.142541 5.073632 3.421957 5.642336 6.450190 41 H 5.617356 5.715875 3.420722 5.387359 7.026751 42 H 5.086890 2.874596 3.924010 6.397674 5.602756 43 H 4.950646 5.457017 7.195028 5.791834 3.496426 44 H 6.496965 4.463367 5.019269 7.290404 7.000796 45 H 6.353400 6.877793 8.607194 6.892667 4.856992 46 H 4.553386 5.128072 6.179786 4.627273 3.701632 47 H 8.295333 8.709905 10.418304 8.638843 6.870416 48 H 7.031994 7.427418 8.542403 6.982374 6.127795 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627024 6.821509 0.000000 19 C 1.381618 2.780970 7.984093 0.000000 20 C 2.749505 1.389334 8.151900 2.420551 0.000000 21 C 3.729321 4.310815 6.798854 4.487964 4.987997 22 C 6.646703 7.297451 1.365057 7.992970 8.555847 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898363 7.798466 1.474481 9.249582 9.165304 25 C 4.861957 4.345266 7.250916 5.529782 5.066682 26 C 9.112486 9.156486 2.509588 10.475906 10.518604 27 C 8.083716 7.567617 2.480818 9.389345 8.941239 28 C 10.302029 10.145724 3.778047 11.659432 11.522395 29 C 9.400969 8.732633 3.759061 10.690186 10.097028 30 C 10.435950 9.960616 4.269541 11.761411 11.335893 31 C 11.783959 11.180481 5.703927 13.095582 12.546958 32 H 2.732620 3.834486 4.309851 3.952148 4.793978 33 H 4.128556 4.489984 3.600769 5.458342 5.742155 34 H 2.888382 4.132011 4.740896 4.163708 5.122266 35 H 4.573337 3.848959 4.086575 5.597083 5.005707 36 H 3.398193 2.998782 5.344251 4.179515 3.846825 37 H 4.559792 4.625173 4.298082 5.519357 5.571659 38 H 4.022768 2.918529 4.926472 5.081352 4.236774 39 H 3.344956 1.082604 6.620732 3.863494 2.147659 40 H 2.150446 3.863213 8.629093 1.082296 3.405801 41 H 3.832448 2.164096 8.927925 3.393703 1.083075 42 H 3.660768 4.801643 7.060719 4.346318 5.358964 43 H 7.565802 8.337005 2.207954 8.900166 9.581536 44 H 5.748222 4.895785 7.966432 6.310733 5.522874 45 H 9.241571 9.551493 2.739006 10.604812 10.885637 46 H 7.313429 6.601665 2.664370 8.576620 7.966098 47 H 11.237188 11.178218 4.653449 12.602210 12.552817 48 H 9.734349 8.808966 4.626268 10.970954 10.142641 21 22 23 24 25 21 C 0.000000 22 C 6.868472 0.000000 23 C 5.043328 8.835296 0.000000 24 C 7.775650 2.538227 9.791867 0.000000 25 C 2.087990 7.680922 5.595094 7.925369 0.000000 26 C 8.844705 3.029946 11.092073 1.398755 9.069906 27 C 7.889188 3.766724 9.742775 1.398227 7.678665 28 C 9.864777 4.410950 12.192867 2.419302 9.875405 29 C 9.015197 4.948611 10.974840 2.418631 8.610361 30 C 9.945651 5.212612 12.144154 2.795255 9.669842 31 C 11.167789 6.623554 13.418104 4.229659 10.739252 32 H 4.940921 4.218815 4.815519 5.690456 6.035513 33 H 3.203841 3.832655 6.120533 4.605620 3.871772 34 H 2.648080 4.578726 5.108104 5.994937 4.136967 35 H 6.393212 4.854223 5.749668 4.886784 6.519107 36 H 6.153603 5.777895 4.341764 6.391555 6.577658 37 H 7.003258 4.628230 5.943325 5.360817 7.591879 38 H 3.702629 5.675475 5.133689 5.598718 3.171080 39 H 4.708125 7.286803 3.369637 7.427936 4.306944 40 H 4.986917 8.486815 2.159289 9.959130 6.266780 41 H 5.781254 9.433178 2.138943 9.846519 5.544530 42 H 1.080659 6.923221 5.139296 8.155094 3.146953 43 H 7.607660 1.079182 9.805850 2.942458 8.489455 44 H 3.132015 8.509054 6.182847 8.500617 1.080530 45 H 9.029497 2.734910 11.337365 2.159060 9.482362 46 H 7.255339 4.024906 8.833423 2.140990 6.933374 47 H 10.735303 5.073703 13.185217 3.402322 10.807184 48 H 9.313670 5.888648 11.124702 3.401640 8.674746 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418906 0.000000 30 C 2.406658 2.407604 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454208 1.434405 32 H 6.809174 6.133869 8.073755 7.511007 8.384840 33 H 5.709594 4.866081 6.793973 6.099918 6.965696 34 H 7.037279 6.422624 8.245264 7.725860 8.553184 35 H 6.208861 4.685986 7.148631 5.868615 7.006724 36 H 7.673275 6.362472 8.730091 7.598735 8.701649 37 H 6.500610 5.568199 7.600421 6.816576 7.742325 38 H 6.934388 5.214780 7.774888 6.282909 7.495164 39 H 8.815337 7.018248 9.696789 8.090652 9.378237 40 H 11.126211 10.208069 12.358852 11.536315 12.551052 41 H 11.224218 9.494972 12.156482 10.573950 11.864479 42 H 9.154318 8.433534 10.255829 9.616155 10.469730 43 H 2.921027 4.307776 4.254801 5.307917 5.290328 44 H 9.644666 8.103538 10.338589 8.912502 10.006120 45 H 1.084067 3.396515 2.130263 3.865453 3.383312 46 H 3.385103 1.082838 3.865833 2.147506 3.393730 47 H 2.145850 3.866911 1.083838 3.400127 2.153093 48 H 3.865400 2.146345 3.400132 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789826 0.000000 33 H 8.282733 3.277212 0.000000 34 H 9.915844 2.613041 1.778631 0.000000 35 H 8.253179 3.057150 4.231618 4.726587 0.000000 36 H 9.984725 2.502766 4.713977 4.540450 1.774279 37 H 9.057421 2.480726 4.851978 4.875155 1.772862 38 H 8.660190 4.038194 2.586023 3.467530 3.459950 39 H 10.528906 4.291893 4.529120 4.591821 3.529983 40 H 13.912163 4.480254 6.133128 4.639567 6.470641 41 H 13.013097 5.771304 6.598839 6.124995 5.566019 42 H 11.739027 4.899336 3.588767 2.548361 6.825090 43 H 6.630668 5.153879 4.677149 5.364079 5.908650 44 H 10.977100 6.968154 4.766741 5.188991 7.119652 45 H 4.581283 6.841821 5.931478 7.069540 6.667486 46 H 4.598916 5.560688 4.360136 5.905354 3.838121 47 H 2.670947 8.953416 7.691491 9.091752 8.164360 48 H 2.672875 8.037531 6.577112 8.241412 6.090534 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971635 4.804889 0.000000 39 H 3.128709 4.680009 2.435967 0.000000 40 H 4.990802 6.172182 6.056491 4.945695 0.000000 41 H 4.505574 6.271620 4.790540 2.501493 4.290932 42 H 6.420822 7.176796 4.530121 5.371956 4.624108 43 H 6.813195 5.588198 6.670865 8.347797 9.325428 44 H 7.261055 8.340702 3.696198 4.694890 7.081782 45 H 7.979191 6.701684 7.471977 9.321996 11.165789 46 H 5.535928 4.965309 4.288064 5.996054 9.448507 47 H 9.713280 8.508949 8.810426 10.755617 13.263517 48 H 7.846804 7.236330 6.354698 8.060398 11.875627 41 42 43 44 45 41 H 0.000000 42 H 6.240452 0.000000 43 H 10.477864 7.589853 0.000000 44 H 5.812859 4.161989 9.319730 0.000000 45 H 11.661211 9.215408 2.264174 10.139509 0.000000 46 H 8.474609 7.866720 4.773328 7.332966 4.286454 47 H 13.207985 11.078410 4.708022 11.277707 2.455120 48 H 10.516636 10.006859 6.327832 8.855351 4.949341 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481682 4.293710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2995781441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1619 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3105 1656. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000001151 -0.000000528 2 9 0.000000074 -0.000000848 -0.000000306 3 9 0.000000056 0.000000190 -0.000000056 4 8 -0.000000042 0.000000408 0.000000059 5 7 0.000000021 -0.000000526 0.000000927 6 7 0.000000369 0.000000119 -0.000000819 7 7 -0.000000089 -0.000000038 0.000001115 8 7 -0.000000717 -0.000000514 0.000001436 9 7 0.000000093 0.000001054 -0.000000070 10 6 -0.000000018 0.000000102 -0.000000145 11 6 -0.000000070 -0.000000292 -0.000000453 12 6 -0.000000126 -0.000000394 0.000000550 13 6 0.000000023 0.000000038 0.000000003 14 6 0.000000119 0.000000295 -0.000000917 15 6 0.000000058 -0.000000208 -0.000000331 16 6 -0.000000163 -0.000000415 -0.000000020 17 6 -0.000000074 0.000000485 0.000000068 18 6 -0.000000158 -0.000000416 -0.000000386 19 6 0.000000406 -0.000000334 0.000000112 20 6 -0.000000011 0.000000615 0.000000063 21 6 0.000000121 -0.000000545 0.000001305 22 6 0.000000128 -0.000000775 -0.000000580 23 6 -0.000000198 0.000000188 -0.000000232 24 6 -0.000000010 0.000000028 -0.000000332 25 6 -0.000000014 0.000000275 0.000001910 26 6 0.000000128 -0.000000304 -0.000000180 27 6 -0.000000024 0.000000444 -0.000000340 28 6 0.000000205 -0.000000085 -0.000000026 29 6 -0.000000228 0.000000824 -0.000000291 30 6 0.000000007 0.000000555 -0.000000278 31 6 -0.000000391 0.000000779 0.000000127 32 1 0.000000144 -0.000000405 -0.000000745 33 1 0.000000027 -0.000000468 0.000000464 34 1 0.000000114 -0.000000833 0.000000263 35 1 0.000000026 0.000000638 -0.000000818 36 1 0.000000097 0.000000487 -0.000000883 37 1 0.000000096 0.000000266 -0.000001264 38 1 -0.000000168 0.000000449 0.000000576 39 1 -0.000000126 0.000000840 0.000000158 40 1 0.000000048 -0.000000676 -0.000000242 41 1 -0.000000146 0.000000953 0.000000099 42 1 0.000000071 -0.000001050 0.000000990 43 1 0.000000095 -0.000001154 -0.000000711 44 1 -0.000000226 0.000000268 0.000001880 45 1 0.000000173 -0.000000535 -0.000000728 46 1 0.000000007 0.000000686 -0.000000086 47 1 0.000000056 -0.000000166 -0.000000397 48 1 -0.000000162 0.000001144 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000078 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.05D-11 DEPred=-2.11D-11 R=-9.68D-01 Trust test=-9.68D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.33216953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 -0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 -0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 -0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 -0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74266 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 -0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R27 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 -0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 -0.00000 0.00000 0.00000 0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 -0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R44 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 0.00000 0.00000 0.00000 0.00000 2.64020 R50 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 -0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 -0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 -0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87219 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 -0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85524 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 -0.00000 0.00000 -0.00000 -0.00000 1.94796 A22 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 A23 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A24 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.14235 0.00000 0.00000 0.00000 0.00000 2.14235 A28 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11047 A29 2.03034 0.00000 0.00000 -0.00000 -0.00000 2.03034 A30 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 A31 1.93348 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A32 1.92121 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A34 1.89729 0.00000 0.00000 0.00000 0.00000 1.89729 A35 1.89109 0.00000 0.00000 -0.00000 -0.00000 1.89109 A36 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A37 2.11141 0.00000 0.00000 -0.00000 -0.00000 2.11141 A38 2.18858 -0.00000 0.00000 0.00000 0.00000 2.18858 A39 2.07777 0.00000 0.00000 -0.00000 -0.00000 2.07777 A40 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A43 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A44 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A45 1.99947 0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A47 2.21114 -0.00000 0.00000 0.00000 0.00000 2.21114 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A50 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12438 A51 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A52 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A55 2.14357 -0.00000 0.00000 -0.00000 -0.00000 2.14357 A56 2.21025 -0.00000 0.00000 0.00000 0.00000 2.21025 A57 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 A58 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A59 2.24837 0.00000 0.00000 0.00000 0.00000 2.24837 A60 2.06905 0.00000 0.00000 -0.00000 -0.00000 2.06905 A61 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A62 2.12964 -0.00000 0.00000 -0.00000 -0.00000 2.12964 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A64 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A65 2.07489 0.00000 0.00000 -0.00000 -0.00000 2.07489 A66 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A67 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A68 2.15670 0.00000 0.00000 0.00000 0.00000 2.15670 A69 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A70 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A71 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A72 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A73 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A74 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A75 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A76 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A77 2.09107 0.00000 0.00000 0.00000 0.00000 2.09108 A78 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A79 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A80 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A81 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A82 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A83 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A84 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 A85 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 3.12450 -0.00000 0.00000 -0.00001 -0.00001 3.12449 D3 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D4 3.13123 0.00000 0.00000 0.00001 0.00001 3.13124 D5 -2.79978 -0.00000 0.00000 0.00001 0.00001 -2.79978 D6 -0.71854 0.00000 0.00000 0.00001 0.00001 -0.71853 D7 1.40386 -0.00000 0.00000 0.00001 0.00001 1.40387 D8 3.11045 -0.00000 0.00000 -0.00001 -0.00001 3.11044 D9 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D10 -0.99009 -0.00000 0.00000 -0.00002 -0.00002 -0.99011 D11 1.09652 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0.00000 0.00000 0.00000 3.13830 D30 -0.89722 0.00000 0.00000 -0.00000 -0.00000 -0.89723 D31 1.26637 -0.00000 0.00000 -0.00000 -0.00000 1.26636 D32 -2.96776 0.00000 0.00000 -0.00000 -0.00000 -2.96776 D33 -2.96654 -0.00000 0.00000 -0.00000 -0.00000 -2.96654 D34 -0.80294 -0.00000 0.00000 -0.00000 -0.00000 -0.80295 D35 1.24612 -0.00000 0.00000 -0.00000 -0.00000 1.24612 D36 1.19603 0.00000 0.00000 -0.00000 -0.00000 1.19603 D37 -2.92356 -0.00000 0.00000 -0.00000 -0.00000 -2.92357 D38 -0.87450 0.00000 0.00000 -0.00000 -0.00000 -0.87450 D39 1.17675 0.00000 0.00000 0.00000 0.00000 1.17675 D40 -0.90889 -0.00000 0.00000 0.00000 0.00000 -0.90889 D41 -3.01060 -0.00000 0.00000 0.00000 0.00000 -3.01060 D42 -3.05642 0.00000 0.00000 0.00000 0.00000 -3.05642 D43 1.14112 0.00000 0.00000 0.00000 0.00000 1.14113 D44 -0.96059 0.00000 0.00000 0.00000 0.00000 -0.96058 D45 -0.94714 -0.00000 0.00000 0.00000 0.00000 -0.94714 D46 -3.03278 -0.00000 0.00000 0.00000 0.00000 -3.03278 D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06542 D50 1.14233 0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97507 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17368 0.00000 0.00000 0.00001 0.00001 2.17369 D54 1.12245 0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 -0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 -0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02952 0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94782 0.00000 0.00000 0.00002 0.00002 1.94784 D64 -1.22014 -0.00000 0.00000 0.00001 0.00001 -1.22013 D65 -2.15827 0.00000 0.00000 0.00002 0.00002 -2.15825 D66 0.95695 -0.00000 0.00000 0.00001 0.00001 0.95697 D67 -0.09073 0.00000 0.00000 0.00002 0.00002 -0.09071 D68 3.02449 -0.00000 0.00000 0.00001 0.00001 3.02451 D69 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D70 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D71 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D73 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D74 0.00543 -0.00000 0.00000 -0.00000 -0.00000 0.00543 D75 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D76 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12945 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D80 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D81 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D82 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D85 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D86 -3.13286 -0.00000 0.00000 -0.00001 -0.00001 -3.13287 D87 3.13772 0.00000 0.00000 0.00001 0.00001 3.13773 D88 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D89 -3.02252 -0.00000 0.00000 -0.00005 -0.00005 -3.02258 D90 0.12002 -0.00000 0.00000 -0.00006 -0.00006 0.11997 D91 0.12577 -0.00000 0.00000 -0.00006 -0.00006 0.12572 D92 -3.01486 -0.00000 0.00000 -0.00006 -0.00006 -3.01492 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D95 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D96 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D97 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D98 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D99 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D100 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D101 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D102 0.01528 -0.00000 0.00000 -0.00001 -0.00001 0.01527 D103 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12727 D105 3.13583 0.00000 0.00000 0.00001 0.00001 3.13584 D106 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13032 0.00000 0.00000 0.00001 0.00001 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000026 0.000004 NO Predicted change in Energy=-3.121454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739664 -1.759762 2.566662 2 9 0 -3.543447 -1.055002 1.754652 3 9 0 -7.013406 -1.082253 -1.381406 4 8 0 -0.862329 0.244481 -1.287212 5 7 0 -2.099021 2.037834 0.691483 6 7 0 1.536899 -1.035408 0.247053 7 7 0 -1.809540 2.731376 -0.433517 8 7 0 -3.459858 3.749809 0.707972 9 7 0 8.612168 1.017441 -1.643657 10 6 0 -1.548990 -0.227374 -0.153783 11 6 0 -0.892899 -1.582424 0.254270 12 6 0 -1.400881 0.801089 0.990618 13 6 0 -3.031318 -0.457725 -0.478488 14 6 0 -0.803453 -2.536943 -0.940208 15 6 0 0.470511 -1.411108 0.874469 16 6 0 -3.957856 -0.859276 0.478599 17 6 0 -3.517291 -0.278526 -1.772413 18 6 0 2.641098 -0.992006 1.073310 19 6 0 -5.295856 -1.076196 0.211075 20 6 0 -4.853216 -0.484081 -2.093819 21 6 0 -3.086825 2.660103 1.352016 22 6 0 2.395871 -1.350565 2.367405 23 6 0 -5.720540 -0.879298 -1.091546 24 6 0 3.935182 -0.570504 0.506054 25 6 0 -2.652979 3.745241 -0.378288 26 6 0 5.119438 -0.637641 1.247368 27 6 0 3.985954 -0.089367 -0.805803 28 6 0 6.322552 -0.229862 0.699571 29 6 0 5.185186 0.320043 -1.363222 30 6 0 6.361197 0.252948 -0.611903 31 6 0 7.606796 0.676028 -1.183745 32 1 0 -1.543584 -2.021495 1.015023 33 1 0 -0.341144 1.025306 1.121042 34 1 0 -1.805784 0.414226 1.924124 35 1 0 -0.140028 -2.123287 -1.698984 36 1 0 -1.788615 -2.697628 -1.382192 37 1 0 -0.408852 -3.503378 -0.619113 38 1 0 -1.035535 1.201916 -1.363737 39 1 0 -2.814122 0.022688 -2.538477 40 1 0 -5.978578 -1.386706 0.991356 41 1 0 -5.223745 -0.343249 -3.101751 42 1 0 -3.491597 2.291177 2.283614 43 1 0 3.081609 -1.391284 3.199713 44 1 0 -2.680969 4.504529 -1.146561 45 1 0 5.108601 -1.019373 2.261944 46 1 0 3.068357 -0.041306 -1.378727 47 1 0 7.236039 -0.286077 1.280164 48 1 0 5.216736 0.693686 -2.380224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416003 0.000000 3 F 8.726761 4.677202 0.000000 4 O 4.629872 4.257932 6.293238 0.000000 5 N 5.098643 3.575239 6.179239 2.942916 0.000000 6 N 2.557510 5.299354 8.704125 3.122239 4.781448 7 N 5.972423 4.704379 6.520926 2.794754 1.352932 8 N 7.172593 4.918205 6.351537 4.797421 2.187010 9 N 9.349650 12.790719 15.768198 9.512656 11.010161 10 C 3.871301 2.881831 5.665485 1.406702 2.479551 11 C 2.836172 3.091071 6.355015 2.390540 3.840853 12 C 3.691044 2.935883 6.377610 2.405901 1.451351 13 C 5.018820 2.367685 4.130656 2.419016 2.909609 14 C 3.909394 4.118979 6.393302 2.803604 5.026878 15 C 1.748576 4.124729 7.823435 3.031551 4.304785 16 C 5.218963 1.355860 3.584093 3.730771 3.448744 17 C 6.256461 3.611618 3.608557 2.749142 3.667124 18 C 2.536731 6.222282 9.962090 4.401701 5.638657 19 C 6.514871 2.335384 2.342224 4.862634 4.488622 20 C 7.391059 4.105140 2.351971 4.136254 4.658707 21 C 5.970979 3.764655 6.074114 4.212972 1.341372 22 C 1.717605 5.978153 10.132130 5.149394 5.873160 23 C 7.476091 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597606 11.121869 5.186146 6.576428 25 C 7.105478 5.327730 6.582117 4.035827 2.089622 26 C 4.709789 8.687756 12.422320 6.556201 7.718376 27 C 4.970124 8.011258 11.059072 4.883550 6.617686 28 C 6.082374 9.956505 13.524231 7.469594 8.721548 29 C 6.287467 9.370214 12.278942 6.048464 7.760946 30 C 6.764311 10.267097 13.463094 7.255029 8.744136 31 C 8.194884 11.660127 14.726878 8.480744 9.978671 32 H 2.772960 2.341070 6.045163 3.301370 4.109908 33 H 3.318821 3.870903 7.431227 2.584765 2.073611 34 H 3.408575 2.281847 6.347071 3.351358 2.059489 35 H 4.370554 4.965088 6.959019 2.509502 5.183330 36 H 4.781760 3.951891 5.468810 3.085941 5.178907 37 H 3.808995 4.631953 7.075526 3.833855 5.939643 38 H 5.231721 4.594307 6.399429 0.975981 2.460424 39 H 6.470623 4.486010 4.493740 2.329024 3.873606 40 H 6.910538 2.573424 2.606446 5.833408 5.183471 41 H 8.348632 5.187932 2.590097 4.760244 5.460959 42 H 5.864623 3.388127 6.100454 4.883935 2.130337 43 H 2.453820 6.789157 11.090152 6.193777 6.699925 44 H 8.045502 6.330032 7.073705 4.634139 3.130759 45 H 4.441693 8.666980 12.657844 7.060158 7.985153 46 H 4.893055 7.386582 10.135360 3.942124 5.942254 47 H 6.784520 10.817287 14.517732 8.512137 9.637969 48 H 7.108815 9.843572 12.398708 6.192858 8.047509 6 7 8 9 10 6 N 0.000000 7 N 5.084338 0.000000 8 N 6.933854 2.250279 0.000000 9 N 7.605814 10.630805 12.598802 0.000000 10 C 3.215012 2.983343 4.495779 10.344971 0.000000 11 C 2.490622 4.463424 5.935304 10.035324 1.559847 12 C 3.543468 2.433346 3.607524 10.356031 1.545745 13 C 4.661410 3.415425 4.392571 11.794258 1.534859 14 C 3.023482 5.387405 7.021129 10.088726 2.551157 15 C 1.293053 4.906081 6.489267 8.861456 2.556739 16 C 5.502451 4.282522 4.641582 12.885323 2.569405 17 C 5.495085 3.710602 4.731078 12.199176 2.548880 18 C 1.379797 5.995188 7.735629 6.861010 4.432523 19 C 6.832971 5.202644 5.187304 14.186489 3.859096 20 C 6.827680 4.728607 5.264723 13.556319 3.840253 21 C 6.021343 2.196512 1.319623 12.187650 3.601373 22 C 2.309339 6.495605 7.940850 7.767781 4.814548 23 C 7.381506 5.363384 5.456883 14.468205 4.325070 24 C 2.456619 6.692311 8.566942 5.386746 5.534371 25 C 6.387546 1.319986 1.353158 11.659571 4.129269 26 C 3.740780 7.885834 9.651166 4.826643 6.826381 27 C 2.828669 6.456233 8.512985 4.829998 5.574925 28 C 4.874029 8.728330 10.560938 3.505541 7.917664 29 C 4.211915 7.456880 9.528375 3.508449 6.863784 30 C 5.066706 8.540220 10.508246 2.591493 7.937987 31 C 6.466826 9.667196 11.640342 1.157089 9.257720 32 H 3.324383 4.975820 6.088871 10.928999 2.141264 33 H 2.921891 2.735601 4.161721 9.370455 2.157146 34 H 4.010927 3.305702 3.916772 11.028447 2.189816 35 H 2.789736 5.287384 7.162958 9.298826 2.822642 36 H 4.059120 5.511307 6.980780 11.047461 2.769217 37 H 3.259918 6.392850 7.979882 10.142303 3.499807 38 H 3.770633 1.950292 4.081799 9.653525 1.941776 39 H 5.273531 3.574497 4.984760 11.504362 2.711061 40 H 7.560410 6.030733 5.727831 15.020423 4.719814 41 H 7.576270 5.313152 5.863311 13.978913 4.712511 42 H 6.363924 3.225817 2.147385 12.788550 4.007210 43 H 3.351265 7.356631 8.685068 7.736102 5.834644 44 H 7.100949 2.100451 2.148387 11.829701 4.965671 45 H 4.100865 8.318311 9.928666 5.628260 7.126466 46 H 2.444741 5.689908 7.832270 5.650219 4.780690 47 H 5.840292 9.688355 11.446309 3.484483 8.901482 48 H 4.840821 7.570363 9.703614 3.489457 7.181952 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082162 0.000000 15 C 1.507609 2.899899 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844196 4.480141 17 C 3.563008 3.644050 1.393744 3.627387 4.918465 18 C 3.675399 4.422627 5.905070 4.278554 2.219603 19 C 4.432173 4.393485 2.446658 4.862193 5.814056 20 C 4.733285 4.804584 2.435015 4.684618 6.165402 21 C 4.900754 2.535537 3.615892 6.121876 5.427471 22 C 3.916006 4.576077 6.192790 4.752207 2.437116 23 C 5.060802 5.081196 2.790246 5.191188 6.517449 24 C 4.939407 5.530790 7.036631 5.330405 3.584172 25 C 5.646417 3.479898 4.221150 6.572849 6.157397 26 C 6.166609 6.682098 8.333414 6.593442 4.727561 27 C 5.211160 5.747873 7.034553 5.380252 4.114445 28 C 7.354622 7.797371 9.430517 7.667558 5.972631 29 C 6.571056 7.010581 8.300519 6.648692 5.498391 30 C 7.532646 7.944708 9.420308 7.695679 6.299092 31 C 8.911415 9.267241 10.721579 9.006374 7.714853 32 H 1.093124 2.826295 2.624749 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141510 2.579864 34 H 2.758330 1.088596 2.834569 4.233021 3.100829 35 H 2.162071 4.168415 3.552924 1.089489 2.739091 36 H 2.173475 4.245184 2.716277 1.091656 3.442572 37 H 2.164986 4.701467 4.021580 1.092157 2.716921 38 H 3.223483 2.416015 2.742485 3.769922 3.755747 39 H 3.750589 3.880421 2.126387 3.626151 4.949019 40 H 5.142541 5.073633 3.421957 5.642332 6.450194 41 H 5.617352 5.715879 3.420722 5.387350 7.026748 42 H 5.086871 2.874595 3.923969 6.397648 5.602759 43 H 4.950645 5.457043 7.195038 5.791821 3.496425 44 H 6.496962 4.463365 5.019266 7.290403 7.000797 45 H 6.353407 6.877769 8.607189 6.892690 4.856997 46 H 4.553380 5.128110 6.179795 4.627247 3.701628 47 H 8.295337 8.709888 10.418299 8.638858 6.870419 48 H 7.031989 7.427447 8.542408 6.982355 6.127792 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627028 6.821507 0.000000 19 C 1.381617 2.780970 7.984095 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729287 4.310789 6.798873 4.487928 4.987966 22 C 6.646713 7.297454 1.365057 7.992978 8.555850 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898366 7.798463 1.474481 9.249583 9.165301 25 C 4.861948 4.345265 7.250925 5.529774 5.066681 26 C 9.112486 9.156481 2.509589 10.475905 10.518600 27 C 8.083723 7.567616 2.480818 9.389349 8.941237 28 C 10.302028 10.145718 3.778048 11.659431 11.522389 29 C 9.400974 8.732630 3.759061 10.690188 10.097024 30 C 10.435952 9.960611 4.269542 11.761411 11.335887 31 C 11.783960 11.180475 5.703927 13.095581 12.546951 32 H 2.732620 3.834483 4.309851 3.952147 4.793976 33 H 4.128557 4.489986 3.600777 5.458344 5.742157 34 H 2.888384 4.132015 4.740900 4.163712 5.122271 35 H 4.573337 3.848954 4.086573 5.597079 5.005700 36 H 3.398189 2.998775 5.344249 4.179507 3.846815 37 H 4.559789 4.625166 4.298079 5.519350 5.571650 38 H 4.022770 2.918535 4.926471 5.081355 4.236779 39 H 3.344957 1.082604 6.620728 3.863494 2.147659 40 H 2.150447 3.863213 8.629098 1.082296 3.405801 41 H 3.832449 2.164096 8.927921 3.393704 1.083075 42 H 3.660714 4.801603 7.060743 4.346259 5.358916 43 H 7.565815 8.337011 2.207954 8.900177 9.581542 44 H 5.748216 4.895788 7.966438 6.310729 5.522878 45 H 9.241568 9.551487 2.739008 10.604811 10.885633 46 H 7.313440 6.601668 2.664369 8.576626 7.966098 47 H 11.237186 11.178211 4.653450 12.602207 12.552810 48 H 9.734356 8.808965 4.626269 10.970957 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868509 0.000000 23 C 5.043293 8.835301 0.000000 24 C 7.775670 2.538228 9.791866 0.000000 25 C 2.087989 7.680948 5.595089 7.925376 0.000000 26 C 8.844705 3.029944 11.092071 1.398755 9.069889 27 C 7.889231 3.766727 9.742775 1.398227 7.678700 28 C 9.864784 4.410949 12.192864 2.419302 9.875393 29 C 9.015240 4.948614 10.974838 2.418631 8.610395 30 C 9.945677 5.212613 12.144151 2.795255 9.669853 31 C 11.167818 6.623555 13.418100 4.229659 10.739265 32 H 4.940903 4.218814 4.815517 5.690457 6.035506 33 H 3.203852 3.832680 6.120536 4.605625 3.871772 34 H 2.648081 4.578743 5.108109 5.994940 4.136968 35 H 6.393202 4.854215 5.749661 4.886785 6.519109 36 H 6.153578 5.777886 4.341755 6.391555 6.577653 37 H 7.003241 4.628214 5.943317 5.360819 7.591876 38 H 3.702622 5.675484 5.133694 5.598715 3.171078 39 H 4.708105 7.286805 3.369636 7.427931 4.306946 40 H 4.986881 8.486825 2.159289 9.959133 6.266771 41 H 5.781227 9.433180 2.138943 9.846514 5.544532 42 H 1.080659 6.923264 5.139241 8.155120 3.146952 43 H 7.607713 1.079181 9.805858 2.942459 8.489493 44 H 3.132014 8.509076 6.182848 8.500620 1.080530 45 H 9.029480 2.734907 11.337363 2.159061 9.482325 46 H 7.255399 4.024909 8.833425 2.140989 6.933434 47 H 10.735299 5.073702 13.185213 3.402323 10.807158 48 H 9.313728 5.888651 11.124700 3.401640 8.674800 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809178 6.133867 8.073758 7.511005 8.384840 33 H 5.709581 4.866108 6.793963 6.099941 6.965703 34 H 7.037267 6.422643 8.245255 7.725876 8.553187 35 H 6.208874 4.685972 7.148641 5.868603 7.006722 36 H 7.673287 6.362460 8.730100 7.598723 8.701648 37 H 6.500630 5.568182 7.600437 6.816561 7.742325 38 H 6.934373 5.214792 7.774874 6.282918 7.495160 39 H 8.815330 7.018245 9.696781 8.090647 9.378229 40 H 11.126212 10.208074 12.358853 11.536319 12.551054 41 H 11.224212 9.494967 12.156475 10.573943 11.864471 42 H 9.154328 8.433580 10.255845 9.616202 10.469764 43 H 2.921024 4.307782 4.254801 5.307924 5.290332 44 H 9.644644 8.103571 10.338571 8.912533 10.006126 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282741 3.277210 0.000000 34 H 9.915848 2.613035 1.778631 0.000000 35 H 8.253176 3.057151 4.231623 4.726588 0.000000 36 H 9.984723 2.502766 4.713978 4.540447 1.774279 37 H 9.057420 2.480724 4.851979 4.875151 1.772862 38 H 8.660187 4.038192 2.586019 3.467530 3.459956 39 H 10.528898 4.291890 4.529121 4.591825 3.529977 40 H 13.912165 4.480255 6.133130 4.639572 6.470638 41 H 13.013088 5.771301 6.598841 6.125001 5.566010 42 H 11.739064 4.899308 3.588782 2.548361 6.825072 43 H 6.630672 5.153877 4.677181 5.364103 5.908638 44 H 10.977108 6.968148 4.766738 5.188992 7.119656 45 H 4.581281 6.841829 5.931449 7.069515 6.667509 46 H 4.598915 5.560682 4.360184 5.905385 3.838091 47 H 2.670946 8.953422 7.691472 9.091736 8.164375 48 H 2.672875 8.037527 6.577147 8.241437 6.090512 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971639 4.804892 0.000000 39 H 3.128703 4.680003 2.435974 0.000000 40 H 4.990795 6.172176 6.056493 4.945695 0.000000 41 H 4.505563 6.271610 4.790546 2.501493 4.290932 42 H 6.420784 7.176769 4.530111 5.371925 4.624049 43 H 6.813183 5.588174 6.670879 8.347801 9.325441 44 H 7.261053 8.340701 3.696197 4.694897 7.081778 45 H 7.979214 6.701721 7.471953 9.321989 11.165790 46 H 5.535904 4.965273 4.288094 5.996055 9.448514 47 H 9.713295 8.508974 8.810406 10.755607 13.263517 48 H 7.846784 7.236304 6.354717 8.060395 11.875632 41 42 43 44 45 41 H 0.000000 42 H 6.240408 0.000000 43 H 10.477868 7.589914 0.000000 44 H 5.812868 4.161989 9.319765 0.000000 45 H 11.661206 9.215401 2.264161 10.139467 0.000000 46 H 8.474605 7.866779 4.773335 7.333025 4.286455 47 H 13.207977 11.078417 4.708019 11.277674 2.455119 48 H 10.516628 10.006919 6.327840 8.855404 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2992590084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3462 484. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000000846 -0.000000729 2 9 0.000000164 -0.000000850 -0.000000113 3 9 -0.000000107 0.000000213 -0.000000096 4 8 -0.000000090 0.000000480 0.000000205 5 7 -0.000000249 -0.000000237 0.000000921 6 7 0.000000007 -0.000000105 -0.000000144 7 7 -0.000000110 0.000000209 0.000001304 8 7 0.000000373 -0.000000320 0.000001856 9 7 -0.000000331 0.000001003 0.000000151 10 6 0.000000011 -0.000000101 0.000000192 11 6 0.000000118 0.000000001 -0.000000663 12 6 0.000000115 -0.000000481 0.000000265 13 6 -0.000000037 0.000000026 -0.000000058 14 6 0.000000027 0.000000315 -0.000000948 15 6 0.000000154 -0.000000410 -0.000000624 16 6 0.000000257 -0.000000334 -0.000000183 17 6 -0.000000068 0.000000557 0.000000089 18 6 0.000000208 -0.000000220 -0.000000448 19 6 -0.000000284 -0.000000336 -0.000000376 20 6 -0.000000140 0.000000556 0.000000062 21 6 -0.000000153 -0.000000850 0.000001047 22 6 0.000000201 -0.000000828 -0.000000716 23 6 0.000000213 0.000000135 0.000000133 24 6 0.000000093 -0.000000067 -0.000000357 25 6 -0.000000447 -0.000000258 0.000001338 26 6 0.000000020 -0.000000187 -0.000000682 27 6 -0.000000065 0.000000512 -0.000000038 28 6 -0.000000151 0.000000061 -0.000000506 29 6 -0.000000004 0.000000706 0.000000086 30 6 -0.000000089 0.000000498 -0.000000039 31 6 0.000000241 0.000000867 -0.000000213 32 1 0.000000134 -0.000000541 -0.000000586 33 1 -0.000000016 -0.000000452 0.000000448 34 1 0.000000001 -0.000000861 0.000000302 35 1 0.000000023 0.000000670 -0.000000755 36 1 0.000000024 0.000000422 -0.000000965 37 1 0.000000163 0.000000157 -0.000001325 38 1 -0.000000068 0.000000518 0.000000526 39 1 -0.000000106 0.000000856 0.000000186 40 1 0.000000162 -0.000000662 -0.000000218 41 1 -0.000000109 0.000000959 0.000000165 42 1 -0.000000090 -0.000001025 0.000001152 43 1 0.000000256 -0.000001066 -0.000000628 44 1 -0.000000297 0.000000360 0.000001935 45 1 0.000000130 -0.000000724 -0.000000477 46 1 -0.000000096 0.000000663 -0.000000145 47 1 0.000000089 -0.000000161 -0.000000388 48 1 -0.000000125 0.000001179 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000535 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 0.000000063 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -2.00D-11 DEPred=-3.12D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.14866295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738015D-03 Quartic linear search produced a step of -0.28651. Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 -0.00000 0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 -0.00000 -0.00000 -0.00000 2.55667 R8 2.74266 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 -0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 -0.00000 0.00000 -0.00000 2.44352 R11 2.60744 -0.00000 -0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 -0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 -0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 -0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 -0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 -0.00000 -0.00000 0.00000 -0.00000 2.90046 R19 2.89436 0.00000 -0.00000 0.00000 0.00000 2.89436 R20 2.84897 0.00000 -0.00000 0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R26 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 -0.00000 0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 -0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 -0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 -0.00000 0.00000 2.61370 R37 2.04671 -0.00000 -0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 0.00000 2.03936 R40 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 -0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 0.00000 2.04191 R43 2.61428 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R47 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 -0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 0.00000 1.55945 A2 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A3 2.10051 -0.00000 0.00000 -0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 0.00000 -0.00000 0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87219 -0.00000 -0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 -0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 -0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A15 1.94114 0.00000 -0.00000 0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 -0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85523 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 -0.00000 0.00000 1.90413 A20 1.87304 -0.00000 -0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 -0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 -0.00000 0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A25 1.94206 0.00000 -0.00000 -0.00000 -0.00000 1.94206 A26 1.90901 0.00000 0.00000 -0.00000 0.00000 1.90901 A27 2.14235 -0.00000 -0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 -0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 -0.00000 0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A38 2.18858 0.00000 -0.00000 0.00000 0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 -0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 -0.00000 -0.00000 -0.00000 -0.00000 2.16161 A42 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 -0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 -0.00000 -0.00000 -0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 -0.00000 0.00000 0.00000 2.21114 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A53 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A54 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 -0.00000 -0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.512560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739661 -1.759755 2.566663 2 9 0 -3.543445 -1.055004 1.754652 3 9 0 -7.013409 -1.082252 -1.381401 4 8 0 -0.862330 0.244476 -1.287215 5 7 0 -2.099019 2.037833 0.691478 6 7 0 1.536899 -1.035412 0.247052 7 7 0 -1.809542 2.731370 -0.433525 8 7 0 -3.459845 3.749817 0.707974 9 7 0 8.612167 1.017449 -1.643652 10 6 0 -1.548991 -0.227377 -0.153786 11 6 0 -0.892900 -1.582427 0.254268 12 6 0 -1.400881 0.801087 0.990614 13 6 0 -3.031319 -0.457728 -0.478489 14 6 0 -0.803453 -2.536947 -0.940210 15 6 0 0.470510 -1.411110 0.874468 16 6 0 -3.957856 -0.859278 0.478600 17 6 0 -3.517294 -0.278529 -1.772413 18 6 0 2.641097 -0.992005 1.073310 19 6 0 -5.295856 -1.076197 0.211077 20 6 0 -4.853219 -0.484083 -2.093818 21 6 0 -3.086814 2.660109 1.352017 22 6 0 2.395868 -1.350558 2.367406 23 6 0 -5.720542 -0.879298 -1.091543 24 6 0 3.935181 -0.570504 0.506055 25 6 0 -2.652975 3.745241 -0.378293 26 6 0 5.119438 -0.637651 1.247365 27 6 0 3.985952 -0.089358 -0.805798 28 6 0 6.322552 -0.229870 0.699570 29 6 0 5.185183 0.320055 -1.363217 30 6 0 6.361196 0.252950 -0.611900 31 6 0 7.606795 0.676033 -1.183741 32 1 0 -1.543584 -2.021499 1.015022 33 1 0 -0.341143 1.025303 1.121037 34 1 0 -1.805783 0.414226 1.924121 35 1 0 -0.140028 -2.123290 -1.698986 36 1 0 -1.788615 -2.697632 -1.382193 37 1 0 -0.408852 -3.503381 -0.619114 38 1 0 -1.035536 1.201911 -1.363741 39 1 0 -2.814125 0.022685 -2.538478 40 1 0 -5.978578 -1.386707 0.991360 41 1 0 -5.223749 -0.343250 -3.101748 42 1 0 -3.491582 2.291188 2.283620 43 1 0 3.081604 -1.391271 3.199716 44 1 0 -2.680966 4.504527 -1.146567 45 1 0 5.108601 -1.019392 2.261938 46 1 0 3.068353 -0.041289 -1.378721 47 1 0 7.236040 -0.286093 1.280160 48 1 0 5.216733 0.693706 -2.380215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415997 0.000000 3 F 8.726758 4.677202 0.000000 4 O 4.629870 4.257932 6.293238 0.000000 5 N 5.098636 3.575241 6.179238 2.942916 0.000000 6 N 2.557510 5.299353 8.704127 3.122241 4.781448 7 N 5.972417 4.704378 6.520921 2.794752 1.352932 8 N 7.172583 4.918214 6.351550 4.797424 2.187009 9 N 9.349650 12.790716 15.768200 9.512656 11.010155 10 C 3.871298 2.881831 5.665485 1.406702 2.479552 11 C 2.836172 3.091071 6.355016 2.390540 3.840854 12 C 3.691038 2.935883 6.377609 2.405901 1.451351 13 C 5.018816 2.367685 4.130656 2.419017 2.909610 14 C 3.909397 4.118980 6.393305 2.803603 5.026878 15 C 1.748576 4.124727 7.823435 3.031551 4.304784 16 C 5.218959 1.355860 3.584093 3.730771 3.448745 17 C 6.256459 3.611618 3.608557 2.749142 3.667123 18 C 2.536731 6.222279 9.962090 4.401701 5.638653 19 C 6.514868 2.335384 2.342224 4.862634 4.488623 20 C 7.391057 4.105140 2.351971 4.136254 4.658706 21 C 5.970969 3.764664 6.074125 4.212975 1.341372 22 C 1.717605 5.978148 10.132129 5.149392 5.873153 23 C 7.476088 3.587680 1.340416 4.990328 4.980386 24 C 3.983939 7.597603 11.121870 5.186147 6.576425 25 C 7.105471 5.327733 6.582119 4.035828 2.089622 26 C 4.709789 8.687754 12.422321 6.556203 7.718377 27 C 4.970124 8.011255 11.059073 4.883548 6.617677 28 C 6.082373 9.956503 13.524232 7.469595 8.721548 29 C 6.287467 9.370211 12.278943 6.048463 7.760936 30 C 6.764311 10.267094 13.463096 7.255029 8.744131 31 C 8.194884 11.660124 14.726880 8.480744 9.978665 32 H 2.772960 2.341070 6.045164 3.301370 4.109910 33 H 3.318813 3.870902 7.431226 2.584765 2.073611 34 H 3.408568 2.281847 6.347069 3.351357 2.059489 35 H 4.370557 4.965088 6.959022 2.509500 5.183329 36 H 4.781763 3.951893 5.468815 3.085940 5.178909 37 H 3.809001 4.631953 7.075530 3.833854 5.939644 38 H 5.231718 4.594307 6.399428 0.975981 2.460424 39 H 6.470622 4.486010 4.493740 2.329024 3.873605 40 H 6.910533 2.573424 2.606446 5.833408 5.183471 41 H 8.348630 5.187932 2.590097 4.760245 5.460958 42 H 5.864612 3.388141 6.100470 4.883939 2.130337 43 H 2.453821 6.789151 11.090150 6.193774 6.699915 44 H 8.045495 6.330034 7.073705 4.634140 3.130760 45 H 4.441693 8.666978 12.657844 7.060161 7.985158 46 H 4.893055 7.386577 10.135361 3.942120 5.942239 47 H 6.784520 10.817285 14.517733 8.512139 9.637971 48 H 7.108815 9.843568 12.398710 6.192856 8.047496 6 7 8 9 10 6 N 0.000000 7 N 5.084339 0.000000 8 N 6.933853 2.250279 0.000000 9 N 7.605814 10.630802 12.598787 0.000000 10 C 3.215013 2.983342 4.495783 10.344970 0.000000 11 C 2.490622 4.463423 5.935308 10.035325 1.559847 12 C 3.543468 2.433346 3.607524 10.356026 1.545744 13 C 4.661410 3.415422 4.392580 11.794258 1.534859 14 C 3.023482 5.387403 7.021134 10.088728 2.551157 15 C 1.293053 4.906080 6.489266 8.861456 2.556739 16 C 5.502451 4.282520 4.641592 12.885322 2.569405 17 C 5.495087 3.710597 4.731087 12.199178 2.548880 18 C 1.379797 5.995187 7.735621 6.861010 4.432523 19 C 6.832972 5.202640 5.187316 14.186489 3.859096 20 C 6.827682 4.728602 5.264734 13.556321 3.840253 21 C 6.021341 2.196512 1.319623 12.187638 3.601377 22 C 2.309339 6.495600 7.940838 7.767780 4.814546 23 C 7.381507 5.363379 5.456896 14.468206 4.325070 24 C 2.456619 6.692311 8.566933 5.386746 5.534371 25 C 6.387546 1.319986 1.353158 11.659563 4.129271 26 C 3.740779 7.885839 9.651161 4.826643 6.826382 27 C 2.828670 6.456225 8.512970 4.829998 5.574922 28 C 4.874028 8.728333 10.560931 3.505542 7.917665 29 C 4.211916 7.456873 9.528359 3.508449 6.863782 30 C 5.066707 8.540219 10.508234 2.591493 7.937987 31 C 6.466827 9.667194 11.640329 1.157089 9.257719 32 H 3.324383 4.975820 6.088876 10.928999 2.141264 33 H 2.921890 2.735603 4.161718 9.370450 2.157146 34 H 4.010927 3.305702 3.916771 11.028443 2.189815 35 H 2.789735 5.287380 7.162962 9.298828 2.822641 36 H 4.059120 5.511305 6.980789 11.047463 2.769218 37 H 3.259917 6.392848 7.979887 10.142305 3.499807 38 H 3.770635 1.950290 4.081801 9.653525 1.941776 39 H 5.273534 3.574491 4.984768 11.504365 2.711061 40 H 7.560409 6.030731 5.727843 15.020422 4.719814 41 H 7.576273 5.313146 5.863322 13.978917 4.712511 42 H 6.363922 3.225817 2.147385 12.788534 4.007216 43 H 3.351265 7.356625 8.685052 7.736101 5.834641 44 H 7.100950 2.100451 2.148387 11.829694 4.965672 45 H 4.100863 8.318320 9.928667 5.628261 7.126468 46 H 2.444743 5.689894 7.832251 5.650219 4.780686 47 H 5.840291 9.688361 11.446305 3.484483 8.901483 48 H 4.840822 7.570351 9.703594 3.489457 7.181949 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082163 0.000000 15 C 1.507609 2.899898 3.873272 2.486674 0.000000 16 C 3.157091 3.091455 1.391306 3.844197 4.480140 17 C 3.563009 3.644049 1.393744 3.627389 4.918465 18 C 3.675400 4.422624 5.905069 4.278555 2.219603 19 C 4.432173 4.393485 2.446658 4.862196 5.814055 20 C 4.733286 4.804583 2.435015 4.684620 6.165402 21 C 4.900758 2.535537 3.615901 6.121882 5.427470 22 C 3.916007 4.576071 6.192788 4.752209 2.437116 23 C 5.060803 5.081195 2.790246 5.191191 6.517449 24 C 4.939407 5.530787 7.036630 5.330406 3.584172 25 C 5.646419 3.479898 4.221152 6.572850 6.157396 26 C 6.166608 6.682099 8.333414 6.593439 4.727560 27 C 5.211160 5.747865 7.034552 5.380256 4.114445 28 C 7.354621 7.797371 9.430517 7.667557 5.972631 29 C 6.571057 7.010574 8.300518 6.648696 5.498392 30 C 7.532646 7.944705 9.420308 7.695680 6.299093 31 C 8.911415 9.267237 10.721579 9.006376 7.714853 32 H 1.093124 2.826296 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463367 4.141509 2.579862 34 H 2.758330 1.088596 2.834568 4.233022 3.100828 35 H 2.162071 4.168414 3.552925 1.089489 2.739091 36 H 2.173475 4.245184 2.716279 1.091656 3.442572 37 H 2.164986 4.701467 4.021581 1.092157 2.716922 38 H 3.223483 2.416015 2.742485 3.769920 3.755747 39 H 3.750590 3.880420 2.126387 3.626153 4.949020 40 H 5.142541 5.073633 3.421957 5.642334 6.450193 41 H 5.617354 5.715878 3.420722 5.387353 7.026749 42 H 5.086877 2.874595 3.923981 6.397656 5.602758 43 H 4.950645 5.457036 7.195036 5.791824 3.496425 44 H 6.496963 4.463366 5.019267 7.290404 7.000796 45 H 6.353406 6.877773 8.607190 6.892685 4.856996 46 H 4.553382 5.128099 6.179793 4.627254 3.701629 47 H 8.295336 8.709890 10.418300 8.638855 6.870418 48 H 7.031991 7.427437 8.542407 6.982361 6.127793 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627026 6.821508 0.000000 19 C 1.381618 2.780970 7.984094 0.000000 20 C 2.749505 1.389334 8.151899 2.420551 0.000000 21 C 3.729297 4.310797 6.798866 4.487939 4.987976 22 C 6.646710 7.297454 1.365057 7.992975 8.555849 23 C 2.360680 2.383025 8.638072 1.384177 1.383112 24 C 7.898365 7.798464 1.474481 9.249583 9.165302 25 C 4.861951 4.345266 7.250921 5.529777 5.066682 26 C 9.112485 9.156482 2.509589 10.475904 10.518601 27 C 8.083721 7.567617 2.480818 9.389348 8.941238 28 C 10.302028 10.145720 3.778048 11.659430 11.522391 29 C 9.400972 8.732632 3.759061 10.690188 10.097026 30 C 10.435951 9.960613 4.269541 11.761411 11.335889 31 C 11.783960 11.180477 5.703927 13.095581 12.546954 32 H 2.732620 3.834484 4.309851 3.952147 4.793977 33 H 4.128557 4.489985 3.600773 5.458343 5.742157 34 H 2.888383 4.132014 4.740897 4.163711 5.122270 35 H 4.573338 3.848956 4.086574 5.597081 5.005703 36 H 3.398192 2.998777 5.344250 4.179511 3.846818 37 H 4.559790 4.625169 4.298081 5.519353 5.571653 38 H 4.022770 2.918533 4.926471 5.081354 4.236778 39 H 3.344957 1.082604 6.620730 3.863494 2.147659 40 H 2.150446 3.863213 8.629096 1.082296 3.405801 41 H 3.832448 2.164096 8.927923 3.393704 1.083075 42 H 3.660730 4.801615 7.060734 4.346277 5.358931 43 H 7.565811 8.337009 2.207954 8.900173 9.581540 44 H 5.748219 4.895789 7.966435 6.310731 5.522879 45 H 9.241568 9.551489 2.739008 10.604810 10.885634 46 H 7.313437 6.601668 2.664370 8.576625 7.966099 47 H 11.237185 11.178213 4.653450 12.602207 12.552812 48 H 9.734354 8.808966 4.626268 10.970956 10.142639 21 22 23 24 25 21 C 0.000000 22 C 6.868498 0.000000 23 C 5.043304 8.835299 0.000000 24 C 7.775662 2.538227 9.791866 0.000000 25 C 2.087989 7.680940 5.595092 7.925372 0.000000 26 C 8.844701 3.029944 11.092071 1.398755 9.069890 27 C 7.889218 3.766726 9.742775 1.398227 7.678689 28 C 9.864778 4.410949 12.192865 2.419302 9.875393 29 C 9.015225 4.948613 10.974839 2.418631 8.610384 30 C 9.945666 5.212613 12.144152 2.795255 9.669847 31 C 11.167806 6.623555 13.418102 4.229659 10.739258 32 H 4.940908 4.218814 4.815517 5.690457 6.035508 33 H 3.203849 3.832673 6.120535 4.605622 3.871772 34 H 2.648081 4.578737 5.108108 5.994937 4.136968 35 H 6.393205 4.854217 5.749664 4.886785 6.519109 36 H 6.153586 5.777889 4.341758 6.391556 6.577655 37 H 7.003246 4.628218 5.943320 5.360820 7.591878 38 H 3.702624 5.675482 5.133693 5.598715 3.171079 39 H 4.708112 7.286805 3.369636 7.427933 4.306946 40 H 4.986892 8.486822 2.159289 9.959132 6.266774 41 H 5.781236 9.433180 2.138943 9.846516 5.544533 42 H 1.080659 6.923251 5.139258 8.155110 3.146952 43 H 7.607697 1.079181 9.805855 2.942459 8.489482 44 H 3.132014 8.509070 6.182849 8.500617 1.080530 45 H 9.029480 2.734907 11.337363 2.159061 9.482332 46 H 7.255382 4.024908 8.833425 2.140989 6.933416 47 H 10.735296 5.073702 13.185214 3.402323 10.807161 48 H 9.313710 5.888650 11.124702 3.401640 8.674783 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781485 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717928 3.720103 2.452916 2.454207 1.434405 32 H 6.809177 6.133867 8.073757 7.511006 8.384840 33 H 5.709582 4.866099 6.793963 6.099933 6.965698 34 H 7.037267 6.422636 8.245255 7.725870 8.553184 35 H 6.208872 4.685976 7.148640 5.868607 7.006724 36 H 7.673284 6.362464 8.730098 7.598727 8.701649 37 H 6.500627 5.568187 7.600435 6.816567 7.742327 38 H 6.934376 5.214788 7.774877 6.282915 7.495160 39 H 8.815332 7.018247 9.696784 8.090650 9.378232 40 H 11.126211 10.208072 12.358851 11.536318 12.551053 41 H 11.224214 9.494969 12.156478 10.573946 11.864474 42 H 9.154321 8.433565 10.255837 9.616187 10.469751 43 H 2.921024 4.307780 4.254801 5.307922 5.290331 44 H 9.644647 8.103561 10.338573 8.912522 10.006121 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393730 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282736 3.277210 0.000000 34 H 9.915845 2.613037 1.778631 0.000000 35 H 8.253178 3.057151 4.231621 4.726587 0.000000 36 H 9.984724 2.502766 4.713978 4.540448 1.774279 37 H 9.057422 2.480725 4.851979 4.875152 1.772862 38 H 8.660186 4.038193 2.586019 3.467530 3.459955 39 H 10.528901 4.291890 4.529121 4.591823 3.529979 40 H 13.912164 4.480255 6.133129 4.639570 6.470640 41 H 13.013091 5.771302 6.598841 6.124999 5.566013 42 H 11.739050 4.899317 3.588778 2.548361 6.825077 43 H 6.630671 5.153877 4.677172 5.364096 5.908642 44 H 10.977102 6.968150 4.766739 5.188992 7.119655 45 H 4.581282 6.841827 5.931454 7.069519 6.667504 46 H 4.598915 5.560684 4.360169 5.905376 3.838099 47 H 2.670947 8.953420 7.691474 9.091738 8.164372 48 H 2.672875 8.037528 6.577136 8.241429 6.090519 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971638 4.804891 0.000000 39 H 3.128705 4.680005 2.435972 0.000000 40 H 4.990799 6.172178 6.056493 4.945695 0.000000 41 H 4.505567 6.271613 4.790545 2.501493 4.290932 42 H 6.420796 7.176777 4.530114 5.371934 4.624067 43 H 6.813186 5.588180 6.670876 8.347801 9.325436 44 H 7.261054 8.340702 3.696198 4.694896 7.081780 45 H 7.979209 6.701713 7.471958 9.321991 11.165788 46 H 5.535911 4.965283 4.288086 5.996056 9.448512 47 H 9.713292 8.508969 8.810410 10.755611 13.263516 48 H 7.846790 7.236312 6.354711 8.060397 11.875631 41 42 43 44 45 41 H 0.000000 42 H 6.240421 0.000000 43 H 10.477867 7.589896 0.000000 44 H 5.812867 4.161989 9.319755 0.000000 45 H 11.661208 9.215398 2.264164 10.139475 0.000000 46 H 8.474607 7.866762 4.773333 7.333009 4.286455 47 H 13.207980 11.078410 4.708019 11.277679 2.455119 48 H 10.516632 10.006900 6.327838 8.855388 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748964 0.0629334 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2993571938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 293. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3494 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 293. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3153 596. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000000964 -0.000000693 2 9 0.000000128 -0.000000850 -0.000000207 3 9 -0.000000053 0.000000199 -0.000000085 4 8 -0.000000079 0.000000469 0.000000156 5 7 -0.000000146 -0.000000373 0.000000935 6 7 0.000000005 0.000000004 -0.000000368 7 7 -0.000000051 0.000000156 0.000001275 8 7 -0.000000096 -0.000000467 0.000001645 9 7 -0.000000132 0.000001025 0.000000046 10 6 -0.000000009 -0.000000033 0.000000056 11 6 0.000000065 -0.000000090 -0.000000567 12 6 0.000000051 -0.000000429 0.000000394 13 6 -0.000000037 0.000000027 -0.000000011 14 6 0.000000067 0.000000325 -0.000000912 15 6 0.000000147 -0.000000347 -0.000000578 16 6 0.000000111 -0.000000361 -0.000000144 17 6 -0.000000057 0.000000527 0.000000097 18 6 0.000000074 -0.000000300 -0.000000441 19 6 -0.000000001 -0.000000334 -0.000000181 20 6 -0.000000088 0.000000576 0.000000052 21 6 -0.000000056 -0.000000725 0.000001172 22 6 0.000000174 -0.000000851 -0.000000584 23 6 0.000000048 0.000000155 0.000000003 24 6 0.000000060 -0.000000009 -0.000000363 25 6 -0.000000266 -0.000000020 0.000001530 26 6 0.000000138 -0.000000231 -0.000000473 27 6 -0.000000026 0.000000525 -0.000000204 28 6 -0.000000011 0.000000087 -0.000000448 29 6 0.000000038 0.000000720 0.000000001 30 6 0.000000002 0.000000540 -0.000000158 31 6 -0.000000204 0.000000766 0.000000012 32 1 0.000000134 -0.000000489 -0.000000658 33 1 0.000000005 -0.000000456 0.000000459 34 1 0.000000036 -0.000000844 0.000000281 35 1 0.000000021 0.000000656 -0.000000775 36 1 0.000000053 0.000000446 -0.000000935 37 1 0.000000136 0.000000211 -0.000001312 38 1 -0.000000100 0.000000475 0.000000542 39 1 -0.000000113 0.000000852 0.000000175 40 1 0.000000119 -0.000000666 -0.000000228 41 1 -0.000000123 0.000000955 0.000000139 42 1 -0.000000048 -0.000001056 0.000001074 43 1 0.000000212 -0.000001107 -0.000000647 44 1 -0.000000270 0.000000331 0.000001916 45 1 0.000000132 -0.000000635 -0.000000549 46 1 -0.000000071 0.000000632 -0.000000135 47 1 0.000000042 -0.000000140 -0.000000382 48 1 -0.000000148 0.000001122 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000524 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 0.000000041 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= 1.73D-11 DEPred=-9.51D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.83206746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 -0.00000 -0.00000 3.30433 R2 3.24580 0.00000 0.00000 -0.00000 -0.00000 3.24580 R3 2.56220 0.00000 0.00000 -0.00000 -0.00000 2.56220 R4 2.53302 0.00000 0.00000 -0.00000 -0.00000 2.53302 R5 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R6 1.84434 -0.00000 0.00000 -0.00000 -0.00000 1.84434 R7 2.55667 0.00000 0.00000 0.00000 0.00000 2.55667 R8 2.74266 -0.00000 0.00000 -0.00000 -0.00000 2.74265 R9 2.53483 -0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.44352 -0.00000 0.00000 0.00000 0.00000 2.44352 R11 2.60744 -0.00000 0.00000 0.00000 0.00000 2.60744 R12 2.49441 -0.00000 0.00000 0.00000 0.00000 2.49441 R13 2.49373 -0.00000 0.00000 0.00000 0.00000 2.49373 R14 2.55710 -0.00000 0.00000 0.00000 0.00000 2.55710 R15 2.18658 -0.00000 0.00000 0.00000 0.00000 2.18658 R16 2.94768 -0.00000 0.00000 -0.00000 -0.00000 2.94768 R17 2.92103 0.00000 0.00000 0.00000 0.00000 2.92103 R18 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 R19 2.89436 0.00000 0.00000 0.00000 0.00000 2.89436 R20 2.84897 -0.00000 0.00000 0.00000 0.00000 2.84897 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 R23 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R24 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R25 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R26 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R27 2.06293 0.00000 0.00000 -0.00000 -0.00000 2.06293 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61088 0.00000 0.00000 -0.00000 -0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R32 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R33 2.78637 0.00000 0.00000 0.00000 0.00000 2.78637 R34 2.61572 -0.00000 0.00000 0.00000 0.00000 2.61572 R35 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 R36 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61370 R37 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R38 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R39 2.03936 0.00000 0.00000 -0.00000 -0.00000 2.03936 R40 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R41 2.64227 0.00000 0.00000 0.00000 0.00000 2.64227 R42 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R45 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R46 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R47 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R48 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R51 2.71063 -0.00000 0.00000 -0.00000 -0.00000 2.71063 A1 1.55945 0.00000 0.00000 -0.00000 -0.00000 1.55945 A2 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A3 2.10051 0.00000 0.00000 -0.00000 -0.00000 2.10051 A4 1.90628 0.00000 0.00000 -0.00000 -0.00000 1.90628 A5 2.27582 -0.00000 0.00000 0.00000 0.00000 2.27582 A6 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A7 1.79490 0.00000 0.00000 -0.00000 -0.00000 1.79490 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87219 -0.00000 0.00000 0.00000 0.00000 1.87220 A10 1.90348 0.00000 0.00000 0.00000 0.00000 1.90348 A11 1.92977 0.00000 0.00000 -0.00000 -0.00000 1.92977 A12 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A13 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A14 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.97065 -0.00000 0.00000 0.00000 0.00000 1.97065 A17 1.85523 -0.00000 0.00000 -0.00000 -0.00000 1.85523 A18 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A19 1.90413 0.00000 0.00000 -0.00000 -0.00000 1.90413 A20 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A21 1.94796 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D47 1.14869 -0.00000 0.00000 0.00000 0.00000 1.14870 D48 -3.08334 -0.00000 0.00000 0.00000 0.00000 -3.08334 D49 0.06541 -0.00000 0.00000 0.00000 0.00000 0.06542 D50 1.14233 -0.00000 0.00000 0.00000 0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 0.00000 0.00000 -1.99211 D52 -0.97506 0.00000 0.00000 0.00000 0.00000 -0.97506 D53 2.17369 0.00000 0.00000 0.00000 0.00000 2.17369 D54 1.12245 -0.00000 0.00000 0.00000 0.00000 1.12245 D55 -0.97924 0.00000 0.00000 0.00000 0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 -0.00000 -0.00000 -1.07159 D58 3.10991 0.00000 0.00000 -0.00000 -0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D61 1.06168 -0.00000 0.00000 -0.00000 -0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 0.00000 0.00000 -1.02951 D63 1.94784 -0.00000 0.00000 0.00001 0.00001 1.94785 D64 -1.22013 -0.00000 0.00000 0.00001 0.00001 -1.22012 D65 -2.15825 -0.00000 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-3.13489 D102 0.01527 -0.00000 0.00000 -0.00001 -0.00001 0.01526 D103 0.00576 0.00000 0.00000 -0.00000 -0.00000 0.00576 D104 -3.12727 -0.00000 0.00000 -0.00001 -0.00001 -3.12728 D105 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D106 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D107 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14038 D111 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D112 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00723 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D115 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D116 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13647 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D121 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D122 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D123 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 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 0.000020 0.000004 NO Predicted change in Energy=-1.554885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739668 -1.759772 2.566659 2 9 0 -3.543448 -1.055003 1.754652 3 9 0 -7.013404 -1.082251 -1.381411 4 8 0 -0.862328 0.244487 -1.287208 5 7 0 -2.099023 2.037835 0.691490 6 7 0 1.536900 -1.035403 0.247053 7 7 0 -1.809535 2.731383 -0.433504 8 7 0 -3.459873 3.749801 0.707971 9 7 0 8.612170 1.017432 -1.643664 10 6 0 -1.548990 -0.227370 -0.153781 11 6 0 -0.892899 -1.582421 0.254271 12 6 0 -1.400883 0.801090 0.990623 13 6 0 -3.031318 -0.457721 -0.478488 14 6 0 -0.803453 -2.536939 -0.940209 15 6 0 0.470512 -1.411107 0.874469 16 6 0 -3.957856 -0.859275 0.478598 17 6 0 -3.517289 -0.278521 -1.772412 18 6 0 2.641100 -0.992006 1.073309 19 6 0 -5.295855 -1.076195 0.211072 20 6 0 -4.853213 -0.484076 -2.093821 21 6 0 -3.086839 2.660094 1.352014 22 6 0 2.395874 -1.350574 2.367401 23 6 0 -5.720538 -0.879295 -1.091549 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652981 3.745243 -0.378280 26 6 0 5.119436 -0.637620 1.247374 27 6 0 3.985959 -0.089388 -0.805811 28 6 0 6.322551 -0.229843 0.699575 29 6 0 5.185190 0.320020 -1.363232 30 6 0 6.361198 0.252944 -0.611907 31 6 0 7.606798 0.676022 -1.183751 32 1 0 -1.543583 -2.021493 1.015024 33 1 0 -0.341146 1.025308 1.121049 34 1 0 -1.805786 0.414225 1.924128 35 1 0 -0.140028 -2.123282 -1.698985 36 1 0 -1.788615 -2.697623 -1.382191 37 1 0 -0.408853 -3.503374 -0.619114 38 1 0 -1.035531 1.201923 -1.363729 39 1 0 -2.814119 0.022696 -2.538475 40 1 0 -5.978578 -1.386708 0.991352 41 1 0 -5.223741 -0.343243 -3.101752 42 1 0 -3.491619 2.291162 2.283607 43 1 0 3.081614 -1.391302 3.199708 44 1 0 -2.680968 4.504534 -1.146550 45 1 0 5.108597 -1.019332 2.261957 46 1 0 3.068364 -0.041341 -1.378740 47 1 0 7.236035 -0.286042 1.280174 48 1 0 5.216743 0.693646 -2.380240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416010 0.000000 3 F 8.726764 4.677202 0.000000 4 O 4.629874 4.257932 6.293237 0.000000 5 N 5.098651 3.575237 6.179239 2.942916 0.000000 6 N 2.557510 5.299356 8.704124 3.122238 4.781448 7 N 5.972428 4.704381 6.520934 2.794756 1.352932 8 N 7.172605 4.918197 6.351521 4.797416 2.187010 9 N 9.349651 12.790723 15.768196 9.512656 11.010169 10 C 3.871305 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091072 6.355014 2.390540 3.840852 12 C 3.691052 2.935883 6.377610 2.405902 1.451351 13 C 5.018823 2.367685 4.130656 2.419016 2.909608 14 C 3.909390 4.118978 6.393299 2.803606 5.026877 15 C 1.748576 4.124731 7.823435 3.031551 4.304787 16 C 5.218968 1.355860 3.584093 3.730771 3.448743 17 C 6.256463 3.611619 3.608557 2.749141 3.667124 18 C 2.536731 6.222285 9.962090 4.401701 5.638660 19 C 6.514876 2.335384 2.342224 4.862634 4.488621 20 C 7.391061 4.105141 2.351971 4.136253 4.658707 21 C 5.970991 3.764646 6.074099 4.212968 1.341372 22 C 1.717605 5.978158 10.132132 5.149396 5.873168 23 C 7.476094 3.587680 1.340415 4.990327 4.980386 24 C 3.983940 7.597609 11.121869 5.186146 6.576432 25 C 7.105486 5.327728 6.582116 4.035825 2.089622 26 C 4.709789 8.687756 12.422319 6.556198 7.718369 27 C 4.970125 8.011264 11.059072 4.883555 6.617703 28 C 6.082374 9.956506 13.524230 7.469591 8.721544 29 C 6.287468 9.370220 12.278941 6.048468 7.760962 30 C 6.764312 10.267100 13.463093 7.255029 8.744142 31 C 8.194885 11.660130 14.726876 8.480744 9.978678 32 H 2.772959 2.341071 6.045164 3.301370 4.109906 33 H 3.318828 3.870902 7.431227 2.584766 2.073611 34 H 3.408584 2.281846 6.347071 3.351358 2.059489 35 H 4.370551 4.965087 6.959015 2.509503 5.183331 36 H 4.781757 3.951889 5.468806 3.085943 5.178906 37 H 3.808989 4.631951 7.075523 3.833856 5.939642 38 H 5.231722 4.594308 6.399432 0.975981 2.460424 39 H 6.470625 4.486010 4.493740 2.329023 3.873605 40 H 6.910543 2.573424 2.606446 5.833408 5.183470 41 H 8.348634 5.187932 2.590097 4.760243 5.460959 42 H 5.864638 3.388111 6.100429 4.883929 2.130337 43 H 2.453820 6.789163 11.090155 6.193780 6.699936 44 H 8.045508 6.330031 7.073707 4.634138 3.130759 45 H 4.441693 8.666979 12.657843 7.060153 7.985137 46 H 4.893057 7.386590 10.135361 3.942134 5.942282 47 H 6.784520 10.817286 14.517730 8.512132 9.637959 48 H 7.108816 9.843579 12.398708 6.192864 8.047533 6 7 8 9 10 6 N 0.000000 7 N 5.084334 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605813 10.630806 12.598819 0.000000 10 C 3.215011 2.983346 4.495773 10.344972 0.000000 11 C 2.490623 4.463425 5.935300 10.035324 1.559847 12 C 3.543468 2.433345 3.607524 10.356037 1.545745 13 C 4.661409 3.415430 4.392560 11.794258 1.534859 14 C 3.023483 5.387408 7.021122 10.088724 2.551157 15 C 1.293053 4.906081 6.489269 8.861455 2.556739 16 C 5.502452 4.282527 4.641570 12.885324 2.569405 17 C 5.495083 3.710609 4.731065 12.199174 2.548880 18 C 1.379797 5.995187 7.735637 6.861010 4.432524 19 C 6.832971 5.202650 5.187290 14.186490 3.859096 20 C 6.827678 4.728616 5.264708 13.556316 3.840253 21 C 6.021345 2.196512 1.319623 12.187667 3.601368 22 C 2.309339 6.495607 7.940863 7.767782 4.814551 23 C 7.381505 5.363391 5.456868 14.468203 4.325070 24 C 2.456619 6.692309 8.566951 5.386745 5.534372 25 C 6.387544 1.319986 1.353158 11.659579 4.129268 26 C 3.740781 7.885821 9.651164 4.826643 6.826379 27 C 2.828667 6.456246 8.513009 4.829997 5.574930 28 C 4.874029 8.728319 10.560940 3.505541 7.917662 29 C 4.211914 7.456892 9.528400 3.508449 6.863788 30 C 5.066706 8.540221 10.508260 2.591493 7.937988 31 C 6.466826 9.667197 11.640358 1.157089 9.257721 32 H 3.324384 4.975821 6.088865 10.928998 2.141264 33 H 2.921892 2.735597 4.161724 9.370463 2.157146 34 H 4.010928 3.305702 3.916772 11.028454 2.189816 35 H 2.789737 5.287388 7.162954 9.298823 2.822642 36 H 4.059121 5.511312 6.980771 11.047459 2.769217 37 H 3.259920 6.392852 7.979876 10.142300 3.499807 38 H 3.770629 1.950294 4.081795 9.653524 1.941776 39 H 5.273528 3.574504 4.984749 11.504359 2.711061 40 H 7.560410 6.030739 5.727818 15.020424 4.719814 41 H 7.576268 5.313160 5.863295 13.978908 4.712511 42 H 6.363928 3.225817 2.147385 12.788571 4.007202 43 H 3.351265 7.356637 8.685087 7.736104 5.834648 44 H 7.100946 2.100451 2.148387 11.829706 4.965670 45 H 4.100868 8.318288 9.928654 5.628260 7.126461 46 H 2.444738 5.689935 7.832305 5.650219 4.780699 47 H 5.840293 9.688337 11.446304 3.484483 8.901479 48 H 4.840819 7.570385 9.703648 3.489457 7.181958 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524820 2.530061 0.000000 14 C 1.531629 3.902239 3.082160 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844194 4.480142 17 C 3.563008 3.644050 1.393744 3.627385 4.918464 18 C 3.675400 4.422630 5.905070 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862191 5.814057 20 C 4.733284 4.804584 2.435015 4.684616 6.165402 21 C 4.900750 2.535537 3.615881 6.121870 5.427474 22 C 3.916006 4.576084 6.192793 4.752204 2.437115 23 C 5.060802 5.081196 2.790246 5.191186 6.517449 24 C 4.939408 5.530794 7.036631 5.330405 3.584172 25 C 5.646416 3.479897 4.221148 6.572848 6.157397 26 C 6.166610 6.682093 8.333412 6.593448 4.727562 27 C 5.211159 5.747886 7.034556 5.380245 4.114444 28 C 7.354623 7.797369 9.430515 7.667563 5.972632 29 C 6.571055 7.010594 8.300522 6.648685 5.498391 30 C 7.532646 7.944714 9.420308 7.695678 6.299092 31 C 8.911414 9.267246 10.721579 9.006372 7.714852 32 H 1.093124 2.826293 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141511 2.579866 34 H 2.758329 1.088596 2.834569 4.233021 3.100831 35 H 2.162071 4.168417 3.552923 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716920 38 H 3.223482 2.416014 2.742487 3.769923 3.755745 39 H 3.750588 3.880421 2.126387 3.626150 4.949018 40 H 5.142541 5.073633 3.421957 5.642329 6.450196 41 H 5.617352 5.715879 3.420722 5.387348 7.026748 42 H 5.086865 2.874595 3.923952 6.397638 5.602762 43 H 4.950645 5.457052 7.195042 5.791817 3.496424 44 H 6.496961 4.463365 5.019266 7.290403 7.000796 45 H 6.353411 6.877758 8.607186 6.892701 4.856999 46 H 4.553378 5.128132 6.179801 4.627233 3.701627 47 H 8.295338 8.709882 10.418296 8.638865 6.870419 48 H 7.031987 7.427465 8.542412 6.982344 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381617 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729274 4.310776 6.798882 4.487913 4.987952 22 C 6.646717 7.297456 1.365057 7.992981 8.555851 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798462 1.474481 9.249584 9.165300 25 C 4.861946 4.345263 7.250927 5.529773 5.066679 26 C 9.112485 9.156478 2.509589 10.475905 10.518598 27 C 8.083726 7.567617 2.480818 9.389351 8.941236 28 C 10.302028 10.145716 3.778048 11.659430 11.522387 29 C 9.400977 8.732630 3.759061 10.690191 10.097023 30 C 10.435953 9.960610 4.269542 11.761412 11.335885 31 C 11.783962 11.180473 5.703927 13.095581 12.546948 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489986 3.600782 5.458344 5.742158 34 H 2.888384 4.132015 4.740905 4.163712 5.122272 35 H 4.573335 3.848951 4.086572 5.597076 5.005697 36 H 3.398186 2.998774 5.344249 4.179504 3.846812 37 H 4.559787 4.625165 4.298078 5.519348 5.571648 38 H 4.022772 2.918538 4.926469 5.081357 4.236782 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150447 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927920 3.393704 1.083075 42 H 3.660694 4.801585 7.060755 4.346235 5.358895 43 H 7.565820 8.337013 2.207955 8.900181 9.581544 44 H 5.748217 4.895789 7.966438 6.310730 5.522880 45 H 9.241567 9.551484 2.739009 10.604810 10.885631 46 H 7.313446 6.601671 2.664369 8.576630 7.966099 47 H 11.237184 11.178207 4.653451 12.602206 12.552807 48 H 9.734361 8.808966 4.626268 10.970960 10.142636 21 22 23 24 25 21 C 0.000000 22 C 6.868523 0.000000 23 C 5.043278 8.835303 0.000000 24 C 7.775680 2.538228 9.791866 0.000000 25 C 2.087989 7.680955 5.595088 7.925378 0.000000 26 C 8.844706 3.029943 11.092070 1.398755 9.069880 27 C 7.889254 3.766728 9.742776 1.398227 7.678718 28 C 9.864787 4.410949 12.192863 2.419303 9.875387 29 C 9.015263 4.948616 10.974838 2.418631 8.610413 30 C 9.945691 5.212614 12.144150 2.795255 9.669859 31 C 11.167833 6.623556 13.418099 4.229659 10.739272 32 H 4.940896 4.218813 4.815518 5.690457 6.035503 33 H 3.203857 3.832687 6.120536 4.605630 3.871772 34 H 2.648082 4.578750 5.108110 5.994944 4.136968 35 H 6.393198 4.854212 5.749658 4.886785 6.519109 36 H 6.153568 5.777884 4.341751 6.391555 6.577651 37 H 7.003235 4.628209 5.943314 5.360819 7.591875 38 H 3.702619 5.675484 5.133697 5.598712 3.171077 39 H 4.708094 7.286805 3.369636 7.427928 4.306944 40 H 4.986867 8.486830 2.159289 9.959135 6.266770 41 H 5.781213 9.433180 2.138943 9.846512 5.544531 42 H 1.080659 6.923282 5.139217 8.155134 3.146952 43 H 7.607733 1.079181 9.805861 2.942460 8.489504 44 H 3.132014 8.509082 6.182850 8.500621 1.080530 45 H 9.029470 2.734905 11.337362 2.159061 9.482306 46 H 7.255432 4.024911 8.833427 2.140989 6.933465 47 H 10.735297 5.073701 13.185211 3.402323 10.807144 48 H 9.313759 5.888653 11.124701 3.401640 8.674828 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717927 3.720102 2.452916 2.454207 1.434405 32 H 6.809179 6.133866 8.073759 7.511004 8.384840 33 H 5.709575 4.866126 6.793961 6.099957 6.965709 34 H 7.037264 6.422656 8.245254 7.725889 8.553193 35 H 6.208880 4.685964 7.148646 5.868595 7.006721 36 H 7.673292 6.362454 8.730104 7.598717 8.701647 37 H 6.500639 5.568171 7.600444 6.816552 7.742324 38 H 6.934364 5.214798 7.774866 6.282923 7.495159 39 H 8.815326 7.018244 9.696777 8.090646 9.378226 40 H 11.126213 10.208077 12.358853 11.536322 12.551055 41 H 11.224209 9.494965 12.156472 10.573940 11.864467 42 H 9.154333 8.433605 10.255854 9.616229 10.469782 43 H 2.921022 4.307785 4.254800 5.307927 5.290334 44 H 9.644632 8.103588 10.338561 8.912550 10.006129 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282748 3.277208 0.000000 34 H 9.915855 2.613033 1.778631 0.000000 35 H 8.253174 3.057151 4.231626 4.726588 0.000000 36 H 9.984721 2.502765 4.713979 4.540445 1.774279 37 H 9.057418 2.480724 4.851980 4.875149 1.772863 38 H 8.660185 4.038192 2.586017 3.467530 3.459958 39 H 10.528894 4.291890 4.529121 4.591825 3.529975 40 H 13.912166 4.480256 6.133130 4.639572 6.470635 41 H 13.013083 5.771302 6.598842 6.125001 5.566006 42 H 11.739084 4.899299 3.588789 2.548362 6.825065 43 H 6.630673 5.153876 4.677191 5.364113 5.908635 44 H 10.977113 6.968147 4.766737 5.188992 7.119656 45 H 4.581281 6.841832 5.931435 7.069505 6.667521 46 H 4.598914 5.560680 4.360212 5.905405 3.838074 47 H 2.670946 8.953423 7.691465 9.091731 8.164383 48 H 2.672875 8.037525 6.577169 8.241454 6.090500 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971642 4.804893 0.000000 39 H 3.128703 4.680002 2.435977 0.000000 40 H 4.990791 6.172173 6.056495 4.945695 0.000000 41 H 4.505561 6.271608 4.790550 2.501493 4.290932 42 H 6.420769 7.176760 4.530107 5.371910 4.624026 43 H 6.813180 5.588167 6.670881 8.347802 9.325446 44 H 7.261053 8.340700 3.696196 4.694897 7.081779 45 H 7.979224 6.701738 7.471939 9.321985 11.165790 46 H 5.535891 4.965253 4.288110 5.996056 9.448519 47 H 9.713301 8.508985 8.810395 10.755603 13.263517 48 H 7.846773 7.236288 6.354728 8.060394 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240387 0.000000 43 H 10.477870 7.589939 0.000000 44 H 5.812869 4.161989 9.319774 0.000000 45 H 11.661204 9.215397 2.264155 10.139444 0.000000 46 H 8.474604 7.866812 4.773339 7.333056 4.286455 47 H 13.207973 11.078421 4.708017 11.277657 2.455118 48 H 10.516625 10.006952 6.327844 8.855432 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748965 0.0629333 0.0597532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.2991579738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-104439.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2173 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1630 756. Error on total polarization charges = 0.00529 SCF Done: E(RCAM-B3LYP) = -1794.76698484 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 -0.000000765 -0.000000743 2 9 0.000000161 -0.000000845 -0.000000139 3 9 -0.000000119 0.000000222 -0.000000094 4 8 -0.000000048 0.000000514 0.000000294 5 7 -0.000000246 -0.000000220 0.000000954 6 7 -0.000000121 -0.000000136 -0.000000121 7 7 -0.000000179 0.000000213 0.000001313 8 7 0.000000516 -0.000000340 0.000001918 9 7 -0.000000389 0.000000998 0.000000184 10 6 -0.000000019 -0.000000126 0.000000127 11 6 0.000000160 -0.000000014 -0.000000743 12 6 0.000000102 -0.000000447 0.000000237 13 6 -0.000000129 0.000000012 0.000000026 14 6 0.000000015 0.000000330 -0.000000922 15 6 0.000000182 -0.000000449 -0.000000701 16 6 0.000000296 -0.000000323 -0.000000266 17 6 -0.000000043 0.000000562 0.000000138 18 6 0.000000206 -0.000000222 -0.000000373 19 6 -0.000000262 -0.000000324 -0.000000384 20 6 -0.000000125 0.000000557 0.000000047 21 6 -0.000000200 -0.000000897 0.000001089 22 6 0.000000233 -0.000000857 -0.000000644 23 6 0.000000182 0.000000107 0.000000166 24 6 0.000000144 -0.000000076 -0.000000360 25 6 -0.000000461 -0.000000226 0.000001182 26 6 0.000000024 -0.000000203 -0.000000678 27 6 -0.000000098 0.000000537 -0.000000020 28 6 -0.000000197 0.000000070 -0.000000518 29 6 -0.000000007 0.000000703 0.000000092 30 6 -0.000000068 0.000000511 -0.000000032 31 6 0.000000382 0.000000890 -0.000000281 32 1 0.000000129 -0.000000555 -0.000000583 33 1 0.000000023 -0.000000437 0.000000452 34 1 -0.000000011 -0.000000867 0.000000309 35 1 0.000000013 0.000000669 -0.000000732 36 1 0.000000026 0.000000410 -0.000000975 37 1 0.000000172 0.000000164 -0.000001346 38 1 -0.000000061 0.000000491 0.000000528 39 1 -0.000000109 0.000000854 0.000000185 40 1 0.000000162 -0.000000659 -0.000000229 41 1 -0.000000111 0.000000960 0.000000168 42 1 -0.000000099 -0.000001047 0.000001161 43 1 0.000000240 -0.000001049 -0.000000658 44 1 -0.000000302 0.000000381 0.000001929 45 1 0.000000111 -0.000000740 -0.000000476 46 1 -0.000000134 0.000000645 -0.000000151 47 1 0.000000092 -0.000000150 -0.000000393 48 1 -0.000000108 0.000001177 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000081 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= 3.73D-11 DEPred=-1.55D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00238 0.00327 0.00376 0.00527 0.00690 Eigenvalues --- 0.01020 0.01212 0.01267 0.01589 0.01844 Eigenvalues --- 0.01899 0.02004 0.02051 0.02114 0.02130 Eigenvalues --- 0.02174 0.02198 0.02210 0.02217 0.02235 Eigenvalues --- 0.02238 0.02239 0.02268 0.02276 0.02306 Eigenvalues --- 0.02308 0.02322 0.02387 0.02532 0.02543 Eigenvalues --- 0.02914 0.02980 0.03451 0.03987 0.04978 Eigenvalues --- 0.05214 0.05362 0.05496 0.05615 0.05691 Eigenvalues --- 0.05865 0.06219 0.06604 0.06837 0.07886 Eigenvalues --- 0.08535 0.08824 0.09464 0.09944 0.12753 Eigenvalues --- 0.14258 0.15494 0.15982 0.15990 0.16003 Eigenvalues --- 0.16004 0.16019 0.16030 0.16031 0.16041 Eigenvalues --- 0.16120 0.16244 0.16386 0.17149 0.17847 Eigenvalues --- 0.18421 0.20208 0.21971 0.22102 0.22270 Eigenvalues --- 0.22965 0.23188 0.23535 0.24200 0.24259 Eigenvalues --- 0.24616 0.24912 0.24991 0.25196 0.25531 Eigenvalues --- 0.25759 0.26056 0.26523 0.27451 0.28183 Eigenvalues --- 0.29049 0.29443 0.29867 0.31308 0.32410 Eigenvalues --- 0.32988 0.33138 0.34522 0.34651 0.34725 Eigenvalues --- 0.34799 0.34982 0.35132 0.35286 0.35493 Eigenvalues --- 0.35549 0.35604 0.35644 0.35689 0.35735 Eigenvalues --- 0.35905 0.35948 0.36118 0.36181 0.36800 Eigenvalues --- 0.38412 0.41519 0.43017 0.43095 0.43283 Eigenvalues --- 0.43724 0.44734 0.45924 0.46547 0.46978 Eigenvalues --- 0.47396 0.47788 0.48023 0.48181 0.49582 Eigenvalues --- 0.49813 0.50118 0.51736 0.52484 0.53165 Eigenvalues --- 0.54359 0.55768 0.56825 0.59945 0.64097 Eigenvalues --- 0.66512 0.73166 1.31736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-7.34910425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37738005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30433 -0.00000 0.00000 0.00000 0.00000 3.30433 R2 3.24580 0.00000 0.00000 0.00000 0.00000 3.24580 R3 2.56220 0.00000 0.00000 0.00000 0.00000 2.56220 R4 2.53302 0.00000 0.00000 0.00000 0.00000 2.53302 R5 2.65828 -0.00000 0.00000 0.00000 0.00000 2.65828 R6 1.84434 0.00000 0.00000 0.00000 0.00000 1.84434 R7 2.55667 0.00000 0.00000 -0.00000 -0.00000 2.55667 R8 2.74265 0.00000 0.00000 0.00000 0.00000 2.74266 R9 2.53483 -0.00000 0.00000 -0.00000 -0.00000 2.53483 R10 2.44352 -0.00000 0.00000 -0.00000 -0.00000 2.44352 R11 2.60744 0.00000 0.00000 -0.00000 -0.00000 2.60744 R12 2.49441 -0.00000 0.00000 -0.00000 -0.00000 2.49441 R13 2.49373 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R14 2.55710 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R15 2.18658 -0.00000 0.00000 -0.00000 -0.00000 2.18658 R16 2.94768 -0.00000 0.00000 0.00000 0.00000 2.94768 R17 2.92103 -0.00000 0.00000 -0.00000 -0.00000 2.92103 R18 2.90046 0.00000 0.00000 -0.00000 -0.00000 2.90046 R19 2.89436 0.00000 0.00000 -0.00000 -0.00000 2.89436 R20 2.84897 0.00000 0.00000 -0.00000 -0.00000 2.84897 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R23 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R24 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R25 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R26 2.05884 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R27 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61088 0.00000 0.00000 0.00000 0.00000 2.61088 R30 2.62546 0.00000 0.00000 -0.00000 -0.00000 2.62546 R31 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R32 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R33 2.78637 -0.00000 0.00000 -0.00000 -0.00000 2.78637 R34 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61572 R35 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 R36 2.61370 -0.00000 0.00000 0.00000 0.00000 2.61370 R37 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04671 R38 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R39 2.03936 0.00000 0.00000 0.00000 0.00000 2.03936 R40 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R41 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R42 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R43 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R44 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R45 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R46 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R47 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R48 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R49 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R50 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R51 2.71063 0.00000 0.00000 0.00000 0.00000 2.71063 A1 1.55945 0.00000 0.00000 0.00000 0.00000 1.55945 A2 1.88137 0.00000 0.00000 -0.00000 -0.00000 1.88137 A3 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A4 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A5 2.27582 -0.00000 0.00000 -0.00000 -0.00000 2.27582 A6 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A7 1.79490 0.00000 0.00000 0.00000 0.00000 1.79490 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87220 -0.00000 0.00000 -0.00000 -0.00000 1.87219 A10 1.90348 -0.00000 0.00000 -0.00000 -0.00000 1.90348 A11 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A12 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A13 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A14 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A15 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.97065 -0.00000 0.00000 -0.00000 -0.00000 1.97065 A17 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A18 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A19 1.90413 -0.00000 0.00000 0.00000 0.00000 1.90413 A20 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87304 A21 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A22 1.89310 -0.00000 0.00000 -0.00000 -0.00000 1.89310 A23 1.87618 -0.00000 0.00000 -0.00000 -0.00000 1.87618 A24 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A25 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94205 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.14235 -0.00000 0.00000 -0.00000 -0.00000 2.14235 A28 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A29 2.03034 -0.00000 0.00000 0.00000 0.00000 2.03034 A30 1.91993 -0.00000 0.00000 -0.00000 -0.00000 1.91993 A31 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92121 A33 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A34 1.89729 -0.00000 0.00000 -0.00000 -0.00000 1.89729 A35 1.89109 -0.00000 0.00000 0.00000 0.00000 1.89109 A36 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A37 2.11141 -0.00000 0.00000 0.00000 0.00000 2.11141 A38 2.18858 0.00000 0.00000 -0.00000 -0.00000 2.18858 A39 2.07777 -0.00000 0.00000 0.00000 0.00000 2.07777 A40 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 A41 2.16161 0.00000 0.00000 0.00000 0.00000 2.16161 A42 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A43 2.05582 -0.00000 0.00000 -0.00000 -0.00000 2.05582 A44 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A45 1.99947 -0.00000 0.00000 0.00000 0.00000 1.99947 A46 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A47 2.21114 0.00000 0.00000 -0.00000 -0.00000 2.21114 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A50 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A51 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A52 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A53 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A54 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A55 2.14357 0.00000 0.00000 0.00000 0.00000 2.14357 A56 2.21025 0.00000 0.00000 -0.00000 -0.00000 2.21025 A57 1.92387 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A58 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A59 2.24837 -0.00000 0.00000 -0.00000 -0.00000 2.24837 A60 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A61 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 A62 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A63 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A64 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A65 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A66 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A67 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A68 2.15670 0.00000 0.00000 -0.00000 -0.00000 2.15670 A69 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A70 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A71 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A72 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A73 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A74 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A75 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A76 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A77 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A78 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A79 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A80 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A81 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A82 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A83 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A84 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 3.12449 0.00000 0.00000 0.00001 0.00001 3.12449 D3 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D4 3.13124 -0.00000 0.00000 -0.00001 -0.00001 3.13124 D5 -2.79977 0.00000 0.00000 -0.00001 -0.00001 -2.79978 D6 -0.71853 -0.00000 0.00000 -0.00001 -0.00001 -0.71853 D7 1.40388 -0.00000 0.00000 -0.00001 -0.00001 1.40387 D8 3.11044 0.00000 0.00000 0.00001 0.00001 3.11045 D9 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D10 -0.99012 0.00000 0.00000 0.00002 0.00002 -0.99010 D11 1.09650 0.00000 0.00000 0.00002 0.00002 1.09652 D12 -3.12426 0.00000 0.00000 0.00002 0.00002 -3.12425 D13 2.11072 0.00000 0.00000 0.00004 0.00004 2.11076 D14 -2.08585 0.00000 0.00000 0.00004 0.00004 -2.08581 D15 -0.02343 0.00000 0.00000 0.00004 0.00004 -0.02338 D16 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D17 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D18 -3.11065 -0.00000 0.00000 -0.00002 -0.00002 -3.11067 D19 0.03583 0.00000 0.00000 -0.00002 -0.00002 0.03582 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 -3.12294 -0.00000 0.00000 -0.00001 -0.00001 -3.12294 D22 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D23 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D24 0.00339 0.00000 0.00000 0.00001 0.00001 0.00340 D25 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D26 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D27 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D28 -0.00703 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.89723 -0.00000 0.00000 0.00000 0.00000 -0.89723 D31 1.26636 0.00000 0.00000 0.00000 0.00000 1.26636 D32 -2.96776 -0.00000 0.00000 0.00000 0.00000 -2.96776 D33 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D34 -0.80295 0.00000 0.00000 0.00000 0.00000 -0.80295 D35 1.24611 0.00000 0.00000 0.00000 0.00000 1.24612 D36 1.19603 0.00000 0.00000 0.00000 0.00000 1.19603 D37 -2.92357 0.00000 0.00000 0.00000 0.00000 -2.92356 D38 -0.87450 0.00000 0.00000 0.00000 0.00000 -0.87450 D39 1.17675 0.00000 0.00000 -0.00000 -0.00000 1.17675 D40 -0.90889 0.00000 0.00000 -0.00000 -0.00000 -0.90889 D41 -3.01060 0.00000 0.00000 -0.00000 -0.00000 -3.01060 D42 -3.05642 -0.00000 0.00000 -0.00000 -0.00000 -3.05642 D43 1.14113 -0.00000 0.00000 -0.00000 -0.00000 1.14112 D44 -0.96058 -0.00000 0.00000 -0.00000 -0.00000 -0.96059 D45 -0.94714 0.00000 0.00000 -0.00000 -0.00000 -0.94714 D46 -3.03278 0.00000 0.00000 -0.00000 -0.00000 -3.03278 D47 1.14870 0.00000 0.00000 -0.00000 -0.00000 1.14869 D48 -3.08334 0.00000 0.00000 -0.00000 -0.00000 -3.08334 D49 0.06542 0.00000 0.00000 -0.00000 -0.00000 0.06541 D50 1.14233 -0.00000 0.00000 -0.00000 -0.00000 1.14233 D51 -1.99211 -0.00000 0.00000 -0.00000 -0.00000 -1.99211 D52 -0.97506 -0.00000 0.00000 -0.00000 -0.00000 -0.97507 D53 2.17369 -0.00000 0.00000 -0.00000 -0.00000 2.17368 D54 1.12245 -0.00000 0.00000 -0.00000 -0.00000 1.12245 D55 -0.97924 -0.00000 0.00000 -0.00000 -0.00000 -0.97924 D56 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D57 -1.07159 0.00000 0.00000 0.00000 0.00000 -1.07159 D58 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D59 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D60 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11982 D61 1.06168 0.00000 0.00000 0.00000 0.00000 1.06168 D62 -1.02951 -0.00000 0.00000 -0.00000 -0.00000 -1.02951 D63 1.94785 -0.00000 0.00000 -0.00002 -0.00002 1.94783 D64 -1.22012 0.00000 0.00000 -0.00001 -0.00001 -1.22013 D65 -2.15824 -0.00000 0.00000 -0.00002 -0.00002 -2.15826 D66 0.95697 0.00000 0.00000 -0.00001 -0.00001 0.95696 D67 -0.09070 -0.00000 0.00000 -0.00002 -0.00002 -0.09073 D68 3.02451 0.00000 0.00000 -0.00001 -0.00001 3.02450 D69 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D70 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D71 3.13720 0.00000 0.00000 -0.00000 -0.00000 3.13720 D72 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D73 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D74 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D75 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D76 -3.12945 -0.00000 0.00000 -0.00000 -0.00000 -3.12945 D77 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D78 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D79 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D80 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D82 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00856 D85 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D86 -3.13288 0.00000 0.00000 0.00001 0.00001 -3.13287 D87 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D88 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D89 -3.02260 0.00000 0.00000 0.00004 0.00004 -3.02256 D90 0.11994 0.00000 0.00000 0.00005 0.00005 0.11999 D91 0.12569 0.00000 0.00000 0.00005 0.00005 0.12574 D92 -3.01495 0.00000 0.00000 0.00005 0.00005 -3.01490 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D95 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D96 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D97 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D98 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D99 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D100 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D101 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D102 0.01526 0.00000 0.00000 0.00001 0.00001 0.01527 D103 0.00576 0.00000 0.00000 0.00000 0.00000 0.00576 D104 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D105 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13584 D106 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D107 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D108 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D109 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D110 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D112 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00724 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D115 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D116 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13647 D120 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D121 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D122 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D123 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D124 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 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 0.000023 0.000004 NO Predicted change in Energy=-2.727892D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7486 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7176 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3559 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3404 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4067 -DE/DX = 0.0 ! ! R6 R(4,38) 0.976 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3529 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4514 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3414 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2931 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3798 -DE/DX = 0.0 ! ! R12 R(7,25) 1.32 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3196 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3532 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5598 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5457 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5349 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5316 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5076 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0931 -DE/DX = 0.0 ! ! R22 R(12,33) 1.091 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0886 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3913 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3937 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0895 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0917 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3816 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3893 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0826 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3651 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4745 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3842 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0823 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3831 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0792 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3988 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3982 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0841 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3844 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3981 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0838 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3971 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0839 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4344 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3499 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.7947 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3502 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.222 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3947 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.2444 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.8399 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7348 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2688 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0612 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5678 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1219 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3407 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4272 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2189 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9098 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2971 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8056 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0984 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3173 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.6099 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4665 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4969 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5609 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2715 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3785 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7478 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9209 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3301 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0041 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.78 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.077 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8711 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7065 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3512 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6134 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9748 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.3965 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0476 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1012 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8512 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.0747 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.79 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1334 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5614 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7486 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.689 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1947 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0871 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7183 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5295 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6687 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8017 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5435 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8177 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6381 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2294 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9474 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8222 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5481 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4326 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0193 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6987 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4187 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8826 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6578 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7719 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.57 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.817 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2945 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8867 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7304 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7452 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5244 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8204 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3694 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8098 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8962 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3279 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7758 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8526 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9891 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1582 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9298 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9698 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3644 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0202 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2745 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4066 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.4155 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.169 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.4358 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.2157 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0979 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.7286 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.8257 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0061 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.9377 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.5081 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.3398 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3608 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.9194 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.228 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.0521 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3453 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9315 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1279 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5335 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.1946 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9844 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4453 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.8481 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4033 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8111 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.4073 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.5573 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.04 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.9701 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.0055 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.3972 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.5276 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.5078 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.1051 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.4229 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.0756 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.4948 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.12 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.3816 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.0376 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.2671 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -173.7656 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.8152 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.6622 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.7478 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.4505 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.1394 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.8671 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5429 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.3115 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1062 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.9228 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.3976 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1847 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.3681 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7525 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8298 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9868 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.6023 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9085 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.6594 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.8298 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.1982 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.2909 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.1409 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.8414 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7484 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2339 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8075 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3111 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1923 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3041 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8858 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1291 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0968 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8884 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0211 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9755 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4637 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4907 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1487 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5002 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.7785 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1296 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.1797 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.875 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 7.2044 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -172.7409 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9909 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0924 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.024 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9225 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9738 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1285 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0709 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8267 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6156 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8751 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.33 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.1793 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6702 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2456 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2767 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8076 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1621 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9309 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.354 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.4147 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0566 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8859 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9708 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0284 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0634 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9656 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7067 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1955 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1158 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9822 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9415 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739668 -1.759772 2.566659 2 9 0 -3.543448 -1.055003 1.754652 3 9 0 -7.013404 -1.082251 -1.381411 4 8 0 -0.862328 0.244487 -1.287208 5 7 0 -2.099023 2.037835 0.691490 6 7 0 1.536900 -1.035403 0.247053 7 7 0 -1.809535 2.731383 -0.433504 8 7 0 -3.459873 3.749801 0.707971 9 7 0 8.612170 1.017432 -1.643664 10 6 0 -1.548990 -0.227370 -0.153781 11 6 0 -0.892899 -1.582421 0.254271 12 6 0 -1.400883 0.801090 0.990623 13 6 0 -3.031318 -0.457721 -0.478488 14 6 0 -0.803453 -2.536939 -0.940209 15 6 0 0.470512 -1.411107 0.874469 16 6 0 -3.957856 -0.859275 0.478598 17 6 0 -3.517289 -0.278521 -1.772412 18 6 0 2.641100 -0.992006 1.073309 19 6 0 -5.295855 -1.076195 0.211072 20 6 0 -4.853213 -0.484076 -2.093821 21 6 0 -3.086839 2.660094 1.352014 22 6 0 2.395874 -1.350574 2.367401 23 6 0 -5.720538 -0.879295 -1.091549 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652981 3.745243 -0.378280 26 6 0 5.119436 -0.637620 1.247374 27 6 0 3.985959 -0.089388 -0.805811 28 6 0 6.322551 -0.229843 0.699575 29 6 0 5.185190 0.320020 -1.363232 30 6 0 6.361198 0.252944 -0.611907 31 6 0 7.606798 0.676022 -1.183751 32 1 0 -1.543583 -2.021493 1.015024 33 1 0 -0.341146 1.025308 1.121049 34 1 0 -1.805786 0.414225 1.924128 35 1 0 -0.140028 -2.123282 -1.698985 36 1 0 -1.788615 -2.697623 -1.382191 37 1 0 -0.408853 -3.503374 -0.619114 38 1 0 -1.035531 1.201923 -1.363729 39 1 0 -2.814119 0.022696 -2.538475 40 1 0 -5.978578 -1.386708 0.991352 41 1 0 -5.223741 -0.343243 -3.101752 42 1 0 -3.491619 2.291162 2.283607 43 1 0 3.081614 -1.391302 3.199708 44 1 0 -2.680968 4.504534 -1.146550 45 1 0 5.108597 -1.019332 2.261957 46 1 0 3.068364 -0.041341 -1.378740 47 1 0 7.236035 -0.286042 1.280174 48 1 0 5.216743 0.693646 -2.380240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416010 0.000000 3 F 8.726764 4.677202 0.000000 4 O 4.629874 4.257932 6.293237 0.000000 5 N 5.098651 3.575237 6.179239 2.942916 0.000000 6 N 2.557510 5.299356 8.704124 3.122238 4.781448 7 N 5.972428 4.704381 6.520934 2.794756 1.352932 8 N 7.172605 4.918197 6.351521 4.797416 2.187010 9 N 9.349651 12.790723 15.768196 9.512656 11.010169 10 C 3.871305 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091072 6.355014 2.390540 3.840852 12 C 3.691052 2.935883 6.377610 2.405902 1.451351 13 C 5.018823 2.367685 4.130656 2.419016 2.909608 14 C 3.909390 4.118978 6.393299 2.803606 5.026877 15 C 1.748576 4.124731 7.823435 3.031551 4.304787 16 C 5.218968 1.355860 3.584093 3.730771 3.448743 17 C 6.256463 3.611619 3.608557 2.749141 3.667124 18 C 2.536731 6.222285 9.962090 4.401701 5.638660 19 C 6.514876 2.335384 2.342224 4.862634 4.488621 20 C 7.391061 4.105141 2.351971 4.136253 4.658707 21 C 5.970991 3.764646 6.074099 4.212968 1.341372 22 C 1.717605 5.978158 10.132132 5.149396 5.873168 23 C 7.476094 3.587680 1.340415 4.990327 4.980386 24 C 3.983940 7.597609 11.121869 5.186146 6.576432 25 C 7.105486 5.327728 6.582116 4.035825 2.089622 26 C 4.709789 8.687756 12.422319 6.556198 7.718369 27 C 4.970125 8.011264 11.059072 4.883555 6.617703 28 C 6.082374 9.956506 13.524230 7.469591 8.721544 29 C 6.287468 9.370220 12.278941 6.048468 7.760962 30 C 6.764312 10.267100 13.463093 7.255029 8.744142 31 C 8.194885 11.660130 14.726876 8.480744 9.978678 32 H 2.772959 2.341071 6.045164 3.301370 4.109906 33 H 3.318828 3.870902 7.431227 2.584766 2.073611 34 H 3.408584 2.281846 6.347071 3.351358 2.059489 35 H 4.370551 4.965087 6.959015 2.509503 5.183331 36 H 4.781757 3.951889 5.468806 3.085943 5.178906 37 H 3.808989 4.631951 7.075523 3.833856 5.939642 38 H 5.231722 4.594308 6.399432 0.975981 2.460424 39 H 6.470625 4.486010 4.493740 2.329023 3.873605 40 H 6.910543 2.573424 2.606446 5.833408 5.183470 41 H 8.348634 5.187932 2.590097 4.760243 5.460959 42 H 5.864638 3.388111 6.100429 4.883929 2.130337 43 H 2.453820 6.789163 11.090155 6.193780 6.699936 44 H 8.045508 6.330031 7.073707 4.634138 3.130759 45 H 4.441693 8.666979 12.657843 7.060153 7.985137 46 H 4.893057 7.386590 10.135361 3.942134 5.942282 47 H 6.784520 10.817286 14.517730 8.512132 9.637959 48 H 7.108816 9.843579 12.398708 6.192864 8.047533 6 7 8 9 10 6 N 0.000000 7 N 5.084334 0.000000 8 N 6.933855 2.250279 0.000000 9 N 7.605813 10.630806 12.598819 0.000000 10 C 3.215011 2.983346 4.495773 10.344972 0.000000 11 C 2.490623 4.463425 5.935300 10.035324 1.559847 12 C 3.543468 2.433345 3.607524 10.356037 1.545745 13 C 4.661409 3.415430 4.392560 11.794258 1.534859 14 C 3.023483 5.387408 7.021122 10.088724 2.551157 15 C 1.293053 4.906081 6.489269 8.861455 2.556739 16 C 5.502452 4.282527 4.641570 12.885324 2.569405 17 C 5.495083 3.710609 4.731065 12.199174 2.548880 18 C 1.379797 5.995187 7.735637 6.861010 4.432524 19 C 6.832971 5.202650 5.187290 14.186490 3.859096 20 C 6.827678 4.728616 5.264708 13.556316 3.840253 21 C 6.021345 2.196512 1.319623 12.187667 3.601368 22 C 2.309339 6.495607 7.940863 7.767782 4.814551 23 C 7.381505 5.363391 5.456868 14.468203 4.325070 24 C 2.456619 6.692309 8.566951 5.386745 5.534372 25 C 6.387544 1.319986 1.353158 11.659579 4.129268 26 C 3.740781 7.885821 9.651164 4.826643 6.826379 27 C 2.828667 6.456246 8.513009 4.829997 5.574930 28 C 4.874029 8.728319 10.560940 3.505541 7.917662 29 C 4.211914 7.456892 9.528400 3.508449 6.863788 30 C 5.066706 8.540221 10.508260 2.591493 7.937988 31 C 6.466826 9.667197 11.640358 1.157089 9.257721 32 H 3.324384 4.975821 6.088865 10.928998 2.141264 33 H 2.921892 2.735597 4.161724 9.370463 2.157146 34 H 4.010928 3.305702 3.916772 11.028454 2.189816 35 H 2.789737 5.287388 7.162954 9.298823 2.822642 36 H 4.059121 5.511312 6.980771 11.047459 2.769217 37 H 3.259920 6.392852 7.979876 10.142300 3.499807 38 H 3.770629 1.950294 4.081795 9.653524 1.941776 39 H 5.273528 3.574504 4.984749 11.504359 2.711061 40 H 7.560410 6.030739 5.727818 15.020424 4.719814 41 H 7.576268 5.313160 5.863295 13.978908 4.712511 42 H 6.363928 3.225817 2.147385 12.788571 4.007202 43 H 3.351265 7.356637 8.685087 7.736104 5.834648 44 H 7.100946 2.100451 2.148387 11.829706 4.965670 45 H 4.100868 8.318288 9.928654 5.628260 7.126461 46 H 2.444738 5.689935 7.832305 5.650219 4.780699 47 H 5.840293 9.688337 11.446304 3.484483 8.901479 48 H 4.840819 7.570385 9.703648 3.489457 7.181958 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524820 2.530061 0.000000 14 C 1.531629 3.902239 3.082160 0.000000 15 C 1.507609 2.899901 3.873273 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844194 4.480142 17 C 3.563008 3.644050 1.393744 3.627385 4.918464 18 C 3.675400 4.422630 5.905070 4.278553 2.219603 19 C 4.432173 4.393485 2.446658 4.862191 5.814057 20 C 4.733284 4.804584 2.435015 4.684616 6.165402 21 C 4.900750 2.535537 3.615881 6.121870 5.427474 22 C 3.916006 4.576084 6.192793 4.752204 2.437115 23 C 5.060802 5.081196 2.790246 5.191186 6.517449 24 C 4.939408 5.530794 7.036631 5.330405 3.584172 25 C 5.646416 3.479897 4.221148 6.572848 6.157397 26 C 6.166610 6.682093 8.333412 6.593448 4.727562 27 C 5.211159 5.747886 7.034556 5.380245 4.114444 28 C 7.354623 7.797369 9.430515 7.667563 5.972632 29 C 6.571055 7.010594 8.300522 6.648685 5.498391 30 C 7.532646 7.944714 9.420308 7.695678 6.299092 31 C 8.911414 9.267246 10.721579 9.006372 7.714852 32 H 1.093124 2.826293 2.624750 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141511 2.579866 34 H 2.758329 1.088596 2.834569 4.233021 3.100831 35 H 2.162071 4.168417 3.552923 1.089489 2.739091 36 H 2.173475 4.245183 2.716275 1.091656 3.442572 37 H 2.164986 4.701467 4.021579 1.092157 2.716920 38 H 3.223482 2.416014 2.742487 3.769923 3.755745 39 H 3.750588 3.880421 2.126387 3.626150 4.949018 40 H 5.142541 5.073633 3.421957 5.642329 6.450196 41 H 5.617352 5.715879 3.420722 5.387348 7.026748 42 H 5.086865 2.874595 3.923952 6.397638 5.602762 43 H 4.950645 5.457052 7.195042 5.791817 3.496424 44 H 6.496961 4.463365 5.019266 7.290403 7.000796 45 H 6.353411 6.877758 8.607186 6.892701 4.856999 46 H 4.553378 5.128132 6.179801 4.627233 3.701627 47 H 8.295338 8.709882 10.418296 8.638865 6.870419 48 H 7.031987 7.427465 8.542412 6.982344 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366099 0.000000 18 C 6.627030 6.821507 0.000000 19 C 1.381617 2.780970 7.984097 0.000000 20 C 2.749505 1.389334 8.151898 2.420551 0.000000 21 C 3.729274 4.310776 6.798882 4.487913 4.987952 22 C 6.646717 7.297456 1.365057 7.992981 8.555851 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898368 7.798462 1.474481 9.249584 9.165300 25 C 4.861946 4.345263 7.250927 5.529773 5.066679 26 C 9.112485 9.156478 2.509589 10.475905 10.518598 27 C 8.083726 7.567617 2.480818 9.389351 8.941236 28 C 10.302028 10.145716 3.778048 11.659430 11.522387 29 C 9.400977 8.732630 3.759061 10.690191 10.097023 30 C 10.435953 9.960610 4.269542 11.761412 11.335885 31 C 11.783962 11.180473 5.703927 13.095581 12.546948 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128557 4.489986 3.600782 5.458344 5.742158 34 H 2.888384 4.132015 4.740905 4.163712 5.122272 35 H 4.573335 3.848951 4.086572 5.597076 5.005697 36 H 3.398186 2.998774 5.344249 4.179504 3.846812 37 H 4.559787 4.625165 4.298078 5.519348 5.571648 38 H 4.022772 2.918538 4.926469 5.081357 4.236782 39 H 3.344957 1.082604 6.620727 3.863494 2.147659 40 H 2.150447 3.863213 8.629100 1.082296 3.405801 41 H 3.832449 2.164096 8.927920 3.393704 1.083075 42 H 3.660694 4.801585 7.060755 4.346235 5.358895 43 H 7.565820 8.337013 2.207955 8.900181 9.581544 44 H 5.748217 4.895789 7.966438 6.310730 5.522880 45 H 9.241567 9.551484 2.739009 10.604810 10.885631 46 H 7.313446 6.601671 2.664369 8.576630 7.966099 47 H 11.237184 11.178207 4.653451 12.602206 12.552807 48 H 9.734361 8.808966 4.626268 10.970960 10.142636 21 22 23 24 25 21 C 0.000000 22 C 6.868523 0.000000 23 C 5.043278 8.835303 0.000000 24 C 7.775680 2.538228 9.791866 0.000000 25 C 2.087989 7.680955 5.595088 7.925378 0.000000 26 C 8.844706 3.029943 11.092070 1.398755 9.069880 27 C 7.889254 3.766728 9.742776 1.398227 7.678718 28 C 9.864787 4.410949 12.192863 2.419303 9.875387 29 C 9.015263 4.948616 10.974838 2.418631 8.610413 30 C 9.945691 5.212614 12.144150 2.795255 9.669859 31 C 11.167833 6.623556 13.418099 4.229659 10.739272 32 H 4.940896 4.218813 4.815518 5.690457 6.035503 33 H 3.203857 3.832687 6.120536 4.605630 3.871772 34 H 2.648082 4.578750 5.108110 5.994944 4.136968 35 H 6.393198 4.854212 5.749658 4.886785 6.519109 36 H 6.153568 5.777884 4.341751 6.391555 6.577651 37 H 7.003235 4.628209 5.943314 5.360819 7.591875 38 H 3.702619 5.675484 5.133697 5.598712 3.171077 39 H 4.708094 7.286805 3.369636 7.427928 4.306944 40 H 4.986867 8.486830 2.159289 9.959135 6.266770 41 H 5.781213 9.433180 2.138943 9.846512 5.544531 42 H 1.080659 6.923282 5.139217 8.155134 3.146952 43 H 7.607733 1.079181 9.805861 2.942460 8.489504 44 H 3.132014 8.509082 6.182850 8.500621 1.080530 45 H 9.029470 2.734905 11.337362 2.159061 9.482306 46 H 7.255432 4.024911 8.833427 2.140989 6.933465 47 H 10.735297 5.073701 13.185211 3.402323 10.807144 48 H 9.313759 5.888653 11.124701 3.401640 8.674828 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398057 1.397134 0.000000 31 C 3.717927 3.720102 2.452916 2.454207 1.434405 32 H 6.809179 6.133866 8.073759 7.511004 8.384840 33 H 5.709575 4.866126 6.793961 6.099957 6.965709 34 H 7.037264 6.422656 8.245254 7.725889 8.553193 35 H 6.208880 4.685964 7.148646 5.868595 7.006721 36 H 7.673292 6.362454 8.730104 7.598717 8.701647 37 H 6.500639 5.568171 7.600444 6.816552 7.742324 38 H 6.934364 5.214798 7.774866 6.282923 7.495159 39 H 8.815326 7.018244 9.696777 8.090646 9.378226 40 H 11.126213 10.208077 12.358853 11.536322 12.551055 41 H 11.224209 9.494965 12.156472 10.573940 11.864467 42 H 9.154333 8.433605 10.255854 9.616229 10.469782 43 H 2.921022 4.307785 4.254800 5.307927 5.290334 44 H 9.644632 8.103588 10.338561 8.912550 10.006129 45 H 1.084067 3.396515 2.130262 3.865453 3.383311 46 H 3.385103 1.082838 3.865833 2.147505 3.393729 47 H 2.145850 3.866911 1.083838 3.400128 2.153094 48 H 3.865400 2.146345 3.400133 1.083927 2.151976 31 32 33 34 35 31 C 0.000000 32 H 9.789824 0.000000 33 H 8.282748 3.277208 0.000000 34 H 9.915855 2.613033 1.778631 0.000000 35 H 8.253174 3.057151 4.231626 4.726588 0.000000 36 H 9.984721 2.502765 4.713979 4.540445 1.774279 37 H 9.057418 2.480724 4.851980 4.875149 1.772863 38 H 8.660185 4.038192 2.586017 3.467530 3.459958 39 H 10.528894 4.291890 4.529121 4.591825 3.529975 40 H 13.912166 4.480256 6.133130 4.639572 6.470635 41 H 13.013083 5.771302 6.598842 6.125001 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0.58171 0.59261 Alpha virt. eigenvalues -- 0.59400 0.59653 0.59981 0.60382 0.61664 Alpha virt. eigenvalues -- 0.61789 0.62334 0.62365 0.63304 0.63693 Alpha virt. eigenvalues -- 0.63707 0.63837 0.64441 0.65049 0.65711 Alpha virt. eigenvalues -- 0.65880 0.66044 0.66798 0.67559 0.67623 Alpha virt. eigenvalues -- 0.68682 0.70069 0.70338 0.70506 0.70723 Alpha virt. eigenvalues -- 0.71401 0.71699 0.71974 0.72277 0.72983 Alpha virt. eigenvalues -- 0.73703 0.75111 0.76231 0.76526 0.77553 Alpha virt. eigenvalues -- 0.78492 0.78789 0.79621 0.79777 0.80787 Alpha virt. eigenvalues -- 0.81884 0.82634 0.83383 0.83643 0.84044 Alpha virt. eigenvalues -- 0.84203 0.84926 0.85033 0.85704 0.86170 Alpha virt. eigenvalues -- 0.86936 0.87514 0.87588 0.87871 0.88300 Alpha virt. eigenvalues -- 0.88737 0.89536 0.90104 0.90771 0.91290 Alpha virt. eigenvalues -- 0.91943 0.92650 0.92910 0.93389 0.93638 Alpha virt. eigenvalues -- 0.94191 0.94715 0.95363 0.95748 0.96795 Alpha virt. eigenvalues -- 0.97890 0.98963 0.99521 1.00092 1.00709 Alpha virt. eigenvalues -- 1.00948 1.01464 1.02929 1.03620 1.04066 Alpha virt. eigenvalues -- 1.04757 1.05348 1.05999 1.07195 1.08264 Alpha virt. eigenvalues -- 1.09056 1.10619 1.10843 1.12632 1.14471 Alpha virt. eigenvalues -- 1.16085 1.17578 1.18481 1.19127 1.19780 Alpha virt. eigenvalues -- 1.20908 1.21348 1.22280 1.22876 1.23563 Alpha virt. eigenvalues -- 1.24480 1.25153 1.26942 1.27546 1.28394 Alpha virt. eigenvalues -- 1.28838 1.29535 1.31452 1.32202 1.33499 Alpha virt. eigenvalues -- 1.34041 1.34323 1.36155 1.36756 1.38596 Alpha virt. eigenvalues -- 1.38892 1.39902 1.40736 1.41537 1.42225 Alpha virt. eigenvalues -- 1.42420 1.43517 1.43722 1.44137 1.44664 Alpha virt. eigenvalues -- 1.45165 1.45324 1.45873 1.47008 1.47490 Alpha virt. eigenvalues -- 1.48653 1.49683 1.50086 1.50701 1.51542 Alpha virt. eigenvalues -- 1.52543 1.53949 1.54488 1.55480 1.56526 Alpha virt. eigenvalues -- 1.57797 1.58137 1.59656 1.59846 1.61734 Alpha virt. eigenvalues -- 1.62992 1.64431 1.66209 1.68775 1.69742 Alpha virt. eigenvalues -- 1.71082 1.72289 1.74220 1.74912 1.76801 Alpha virt. eigenvalues -- 1.78461 1.79581 1.81151 1.82165 1.82366 Alpha virt. eigenvalues -- 1.82914 1.83396 1.84683 1.84786 1.86382 Alpha virt. eigenvalues -- 1.87085 1.87223 1.87663 1.88356 1.88466 Alpha virt. eigenvalues -- 1.88814 1.89693 1.91646 1.92138 1.92671 Alpha virt. eigenvalues -- 1.93784 1.94735 1.95575 1.96398 1.97809 Alpha virt. eigenvalues -- 1.98255 1.98891 1.98989 2.00161 2.00595 Alpha virt. eigenvalues -- 2.00896 2.01396 2.01740 2.02519 2.03292 Alpha virt. eigenvalues -- 2.04347 2.04476 2.04787 2.05090 2.06682 Alpha virt. eigenvalues -- 2.07267 2.07781 2.09323 2.10358 2.11812 Alpha virt. eigenvalues -- 2.12278 2.13047 2.13422 2.14153 2.15033 Alpha virt. eigenvalues -- 2.15481 2.16627 2.17409 2.18072 2.18889 Alpha virt. eigenvalues -- 2.19219 2.19794 2.21247 2.22265 2.22931 Alpha virt. eigenvalues -- 2.23911 2.24832 2.26636 2.27978 2.29136 Alpha virt. eigenvalues -- 2.29794 2.30722 2.31395 2.32297 2.32734 Alpha virt. eigenvalues -- 2.33950 2.34315 2.34615 2.35072 2.36908 Alpha virt. eigenvalues -- 2.36985 2.37898 2.37971 2.39039 2.39937 Alpha virt. eigenvalues -- 2.41588 2.42144 2.42656 2.43908 2.44650 Alpha virt. eigenvalues -- 2.45370 2.46803 2.47097 2.47954 2.48185 Alpha virt. eigenvalues -- 2.48961 2.50948 2.52138 2.52594 2.53572 Alpha virt. eigenvalues -- 2.54657 2.55626 2.55785 2.56706 2.56925 Alpha virt. eigenvalues -- 2.57692 2.59382 2.60355 2.60822 2.62557 Alpha virt. eigenvalues -- 2.63599 2.63985 2.64835 2.65346 2.65582 Alpha virt. eigenvalues -- 2.65812 2.66677 2.67211 2.68091 2.68588 Alpha virt. eigenvalues -- 2.68827 2.70938 2.72567 2.73028 2.73378 Alpha virt. eigenvalues -- 2.74496 2.75280 2.75768 2.76623 2.76898 Alpha virt. eigenvalues -- 2.78878 2.79709 2.82103 2.82687 2.83334 Alpha virt. eigenvalues -- 2.84011 2.85330 2.86406 2.87375 2.89630 Alpha virt. eigenvalues -- 2.90236 2.91624 2.91662 2.93642 2.95976 Alpha virt. eigenvalues -- 2.96760 2.98543 2.98682 3.00640 3.01661 Alpha virt. eigenvalues -- 3.03360 3.05182 3.08405 3.11293 3.11974 Alpha virt. eigenvalues -- 3.13310 3.13716 3.15680 3.17271 3.19242 Alpha virt. eigenvalues -- 3.20720 3.25406 3.26031 3.26858 3.27098 Alpha virt. eigenvalues -- 3.30845 3.32341 3.33861 3.37362 3.38560 Alpha virt. eigenvalues -- 3.43005 3.43419 3.45943 3.47702 3.52324 Alpha virt. eigenvalues -- 3.53688 3.54426 3.54900 3.56659 3.59195 Alpha virt. eigenvalues -- 3.60993 3.62726 3.63840 3.85039 3.85895 Alpha virt. eigenvalues -- 3.91541 4.02060 4.08698 4.11964 4.13181 Alpha virt. eigenvalues -- 4.14398 4.15522 4.19875 4.20194 4.21200 Alpha virt. eigenvalues -- 4.23098 4.25175 4.28000 4.34147 4.37754 Alpha virt. eigenvalues -- 4.41586 4.42954 4.47021 4.48687 4.48880 Alpha virt. eigenvalues -- 4.49891 4.54057 4.58602 4.64733 4.69745 Alpha virt. eigenvalues -- 4.70297 4.81769 4.92426 4.97756 5.36445 Alpha virt. eigenvalues -- 5.75069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.392743 -0.000080 -0.000000 0.000003 0.000034 -0.086872 2 F -0.000080 9.097320 -0.000001 0.000016 -0.000518 -0.000001 3 F -0.000000 -0.000001 9.067860 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000016 0.000000 8.212799 -0.005491 0.003442 5 N 0.000034 -0.000518 -0.000000 -0.005491 6.699437 0.000015 6 N -0.086872 -0.000001 -0.000000 0.003442 0.000015 6.850293 7 N -0.000001 -0.000003 -0.000000 -0.018705 0.272451 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.076115 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002127 0.001624 0.000000 0.230556 -0.036497 -0.002948 11 C -0.060679 -0.007225 -0.000000 -0.061997 0.003529 -0.061510 12 C 0.002623 -0.004500 -0.000000 -0.042223 0.242245 -0.003969 13 C -0.000164 -0.061059 0.000023 -0.054810 -0.008283 0.000065 14 C 0.002872 0.000103 -0.000000 -0.003711 -0.000076 -0.006622 15 C 0.302572 -0.000010 0.000000 -0.003660 0.000329 0.462206 16 C -0.000077 0.279791 0.003404 0.003178 -0.000317 -0.000001 17 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000161 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 -0.000035 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000121 -0.000000 -0.000000 0.000000 0.000000 43 H 0.516118 -0.000000 0.001929 -0.000010 -0.000001 0.000000 44 H -0.000000 0.539164 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001929 -0.000000 0.596339 -0.000141 -0.004995 0.000016 46 H -0.000010 -0.000000 -0.000141 0.553528 0.000014 -0.004722 47 H -0.000001 0.000000 -0.004995 0.000014 0.569362 -0.000144 48 H 0.000000 0.000000 0.000016 -0.004722 -0.000144 0.567949 Mulliken charges: 1 1 S 0.240113 2 F -0.300398 3 F -0.290336 4 O -0.578497 5 N -0.259535 6 N -0.439511 7 N -0.314508 8 N -0.469646 9 N -0.470755 10 C 0.248122 11 C -0.100172 12 C -0.072679 13 C 0.020602 14 C -0.310026 15 C 0.058758 16 C 0.310164 17 C -0.124579 18 C 0.251031 19 C -0.194518 20 C -0.144503 21 C 0.273846 22 C -0.342430 23 C 0.352248 24 C 0.091232 25 C 0.224536 26 C -0.132866 27 C -0.125143 28 C -0.093831 29 C -0.087975 30 C 0.087157 31 C 0.222008 32 H 0.118018 33 H 0.165738 34 H 0.144483 35 H 0.147149 36 H 0.113783 37 H 0.111730 38 H 0.336267 39 H 0.128273 40 H 0.134357 41 H 0.123128 42 H 0.154998 43 H 0.154920 44 H 0.137267 45 H 0.107143 46 H 0.137532 47 H 0.128100 48 H 0.129205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.240113 2 F -0.300398 3 F -0.290336 4 O -0.242230 5 N -0.259535 6 N -0.439511 7 N -0.314508 8 N -0.469646 9 N -0.470755 10 C 0.248122 11 C 0.017846 12 C 0.237542 13 C 0.020602 14 C 0.062637 15 C 0.058758 16 C 0.310164 17 C 0.003694 18 C 0.251031 19 C -0.060161 20 C -0.021376 21 C 0.428844 22 C -0.187510 23 C 0.352248 24 C 0.091232 25 C 0.361803 26 C -0.025723 27 C 0.012389 28 C 0.034268 29 C 0.041230 30 C 0.087157 31 C 0.222008 Electronic spatial extent (au): = 17339.9604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5923 Y= -2.8020 Z= 4.2563 Tot= 6.8598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.0461 YY= -190.0992 ZZ= -168.8177 XY= -5.3193 XZ= 23.1830 YZ= -5.1755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0585 YY= 10.8885 ZZ= 32.1700 XY= -5.3193 XZ= 23.1830 YZ= -5.1755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -545.6960 YYY= 14.1161 ZZZ= -45.1315 XYY= 11.6540 XXY= -131.4594 XXZ= 195.9083 XZZ= -27.2053 YZZ= 17.1296 YYZ= -37.6507 XYZ= 22.3843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24802.9523 YYYY= -3022.5922 ZZZZ= -1955.9944 XXXY= -698.2068 XXXZ= 1450.9299 YYYX= 341.0443 YYYZ= 61.3593 ZZZX= 9.3166 ZZZY= 166.6833 XXYY= -3859.9502 XXZZ= -3367.4522 YYZZ= -818.4547 XXYZ= 92.9567 YYXZ= 51.2471 ZZXY= -41.8177 N-N= 3.096299157974D+03 E-N=-1.039309135442D+04 KE= 1.781618135697D+03 You never know when you're making a memory. -- Rickie Lee Jones Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 12 11:03:31 2023. Job cpu time: 2 days 7 hours 24 minutes 57.1 seconds. Elapsed time: 0 days 13 hours 52 minutes 7.1 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1